5001 Xunfan Liao, Yongjie Cui, Xueliang shi, et al., The Role of Dipole Moment in Two Fused-Ring Electron Acceptors with One Polymer Donor based Ternary Organic Solar Cells, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/d0qm00016g
5002 Yunfei Zu, Ye Xu, Lijiao Ma, et al., Carbonyl Bridge Based p-π Conjugated Polymers as High-performance Electrodes of Organic Lithium-ion Batteries, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.9b23438
5003 Shahid Hussain, Riaz Hussain, Muhammad Yasir Mehboob, et al., Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c00507
5004 Martin-Louis Y.Riu, Rebecca L.Jones, Wesley J.Transue, et al., Isolation ofanelusive phosphatetrahedrane, Sci. Adv., 6, eaaz3168 (2020) https://advances.sciencemag.org/content/advances/6/13/eaaz3168
5005 Lars May, Thomas J. J. Müller, Widely Electronically Tunable 2,6‐Disubstituted Dithieno[1,4]thia‐zines – Electron‐Rich Fluorophores up to Intense NIR Emission, Chem. Eur. J. (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202000859
5006 Andrey V. Blokhin, Yana N. Yurkshtovich, Thermodynamic properties of L-menthol in crystalline and gaseous states, Fine Chemical Technologies, 15, (2020) https://www.finechem-mirea.ru/jour/issue/download/108/90%23page%3D31
5007 Keunhong Jeong, Inhye Sung, Hyeong Uk Joo, Molecular design of nitro-oxide-substituted cycloalkane derivatives for high-energy-density materials, J. Mol. Struct., 1212, 128128 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304531
5008 Dongpeng Zhao, Reza Medi Saputraa, Peng Song, et al., Enhanced photoelectric and photocatalysis performances of quinacridone derivatives by forming D-π-A-A structure, Solar Energy, 201, 872 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X20302917
5009 Mohammad Usman, Rais Ahmad Khan, Ali Alsalme, et al., Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation, Crystals, 10, 259 (2020) https://www.mdpi.com/2073-4352/10/4/259
5010 VadV. Negrebetsky, A.A. Korlyukov, S. Yu Bylikin, et al., Synthesis, molecular and crystal structure, and stereochemical non-rigidity of (O→Ge)-Bischelate bis[1-(2-oxoperhydroazepinyl)methyl]bromogermanium iodide and triflate, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0022328X20301467
5011 Keke Pei, Huiting Zhou, Yan Yin, et al., Highly fluorescence emissive 5, 5′-distyryl-3, 3′-bithiophenes: Synthesis, crystal structure, optoelectronic and thermal properties, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819326269
5012 Li‐Juan Zhang, Lin‐Yan Feng, He Bian, et al., In search of the smallest boroxol‐type heterocyclic ring system: Planar hexagonal B3S3+ cluster with double 6π/2σ aromaticity, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26229
5013 M. Habib Rahuman, S.Muthu, BR. Raajaraman, M. Raja, Quantum computational, spectroscopic and molecular docking studies on 2-acetylthiophene and its bromination derivative, J. Mol. Struct., 1212, 128129 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304543
5014 Tao Lu, Jiaqi Zhang, Qian Gou, Gang Feng, Structure and C∙∙∙N tetrel-bonding of the isopropylamine-CO2 complex studied by microwave spectroscopy and theoretical calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp00925c
5015 Yongxing Tang, Wei Huang, Gregory H Imler, et al., Enforced Planar FOX-7-like Molecules: A Strategy for Thermally Stable and Insensitive π-Conjugated Energetic Materials, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c01640
5016 Sian Chen, Haining Wang, Jin Zhang, et al., Effect of side chain on the electrochemical performance of poly (ether ether ketone) based anion-exchange membrane: A molecular dynamics study, J. Membrane Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0376738820306839
5017 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Remarkable Improvement in Phosgene Detection with Defect-Engineered Phosphorene Sensor: First-Principles Calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp00427h
5018 Daniela E. Ortega, Ricardo A. Matute, Alejandro Toro-Labbé, Exploring the Nature of the Energy Barriers on the Mechanism of the Zirconocene-Catalyzed Ethylene Polymerization: A Quantitative Study from Reaction Force Analysis, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b11615
5019 Timothy L. Wootton, Jack A. Porter, Karmjit S. Grewal, et al., Merging Cu-catalysed C-H functionalisation and intramolecular annulations: computational and experimental studies on an expedient construction of complex fused heterocycles, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qo/d0qo00283f
5020 Shubhra Sarkar, P.K. Sruthi, Nagarajan Ramanathan, Sundararajan Kalyanasundaram, Strong Proton Shared Hydrogen Bonding in Methyl Imidazole•••HCl Complex: Evidence from Matrix Isolation Infrared Spectroscopy and Ab initio Computations, New J. Chem., (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj00029a
5021 Wei-Lu Ding, Zhu-Zhu Sun, Xing-Liang Peng, et al., Boosting the hole transport of conductive polymer by regulating the ion ratio in ionic liquid additive, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01164a
5022 Ilya S. Kritchenkov, Daniil D. Zhukovsky, Abdelrahman Mohamed, et al., Functionalized Pt(II) and Ir(III) NIR emitters and their covalent conjugates with polymer-based nanocarriers, Bioconjugate Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.bioconjchem.0c00020
5023 Longfei Tang, Kuanyan Long, Songjiang Chen, et al., Removal of thiophene sulfur model compound for coal by microwave with peroxyacetic acid, Fuel, 272, 117748 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120307432
5024 Keyu Pua, Linyuan Wang, Jian Liu, Kai Zhong, Theoretical design of bis-azole derivatives for energetic compounds, RSC Adv., 10, 13185 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra00385a
5025 Xiangjian Wan, Chenxi Li, Mingtao Zhang, Yongsheng Chen, Acceptor–donor–acceptor type molecules for high performance organic photovoltaics – chemistry and mechanism, Chem. Soc. Rev. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cs/d0cs00084a
5026 B. C. Freitas-Dörr, C. O. Machado, A. C. Pinheiro, et al., A metal-free blue chromophore derived from plant pigments, Sci. Adv., 6, eaaz0421 (2020) https://advances.sciencemag.org/content/6/14/eaaz0421
5027 Weihua Tang, Zhuohang Zhang, Lingqiang Yang, et al., Charge Density Modulation on Asymmetric Fused-Ring Acceptors for High-Efficiency Photovoltaic Solar Cells, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/d0qm00123f
5028 Guo-Hao Zhang, Qiu-Hong Zhu, Lei Zhang, et al., High-performance particulate matter including nanoscale particle removal by a self-powered air filter, Nat. Commun., 11, 1653 (2020) https://www.nature.com/articles/s41467-020-15502-7
5029 Sourav Ranjan Ghosh, Atish Dipankar Jana, B13+is a Tri‐Spoke Wheel: A New Revelation through Electronic Structure Analysis, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.201904229
5030 Fouad Chafaa, Abdelmalek K. Nacereddine, Abdelhafid Djerourou, Content loaded within last 14 days A Combined Topological ELF, NCI and QTAIM Study of Mechanism and Hydrogen Bond Controlling the Selectivity of the IMDC Reaction of Nitrone-alkene Obtained from m-allyloxybenzaldehyde, Lett. Org. Chem., 17, 260 (2020) https://www.ingentaconnect.com/contentone/ben/loc/2020/00000017/00000004/art00005
5031 Sima Abdollahi, Ebrahim Nemati‐Kande, Ahmad Poursattar Marjani, Experimental and DFT Studies on the FT‐IR, NMR and UV/Vis Spectra of a Xanthene Derivative: The Case of 9‐benzoyl‐3,4,5,6,7,9‐hexahydro‐1h‐xanthene‐1,8(2h)‐dione, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.201904165
5032 Yaqin Zhang, Tian Zhang, Feng Huo, et al., Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219346057
5033 Mengmeng Dou, Jin Wang, Boru Gao, et al., A novel in-situ chemical oxidation channel-Selective pH-dependence of refractory β-lactam antibiotics in the synergistic mechanism of persulfate and g-C3N4 under visible light, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720308901
5034 Dezhi Yang, Junzi Cao, Lingtai Jiao, et al., Solubility and Stability Advantages of a New Cocrystal of Berberine Chloride with Fumaric Acid, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c00692
5035 Zhixiang Wua, Lianxin Peng, Yichen Hu, et al., BP[dG]-induced distortions to DNA polymerase and DNA duplex: A detailed mechanism of BP adducts blocking replication, Food Chem. Toxicol. (2020) https://www.sciencedirect.com/science/article/pii/S0278691520302131
5036 Peng Gao, Ze Yin, Li Feng, et al., Solvothermal synthesis of multiwall carbon nanotubes/BiOI photocatalysts for the efficient degradation of antipyrine under visible light, Environ. Res., 185, 109468 (2020) https://www.sciencedirect.com/science/article/pii/S0013935120303613
5037 Abdulhakim A Ahmed, Mohamed A El-Hag Ahmed, Raed M Abouhaddaf, Density functional investigation of the adsorption of nitric oxide on palladium clusters (PDN n=1-6), Int. J. Adv. Chem. Res. (2020) http://www.chemistryjournals.net/archives/2020.v2.i1.15
5038 Ikram Jomaa, Olfa Noureddine, Sofian Gatfaoui, et al., Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020305111
5039 Feige Zhang, Hairong Zhang, Wang Xin, et al., Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size, Sci. Rep., 10, 6052 (2020) https://www.nature.com/articles/s41598-020-63237-8
5040 Li-jing Gong, Cheng Ma, Wan-feng Lin, et al., Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds, RSC Adv., 10, 13984 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01323d
5041 Yang Yang, Guangming Zeng, Danlian Huang, et al., Molecular engineering of polymeric carbon nitride for highly efficient photocatalytic oxytetracycline degradation and H2O2 production, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/pii/S0926337320303854
5042 Mohammed T.Alotaibi, Noncovalent interaction stabilizes the 2,4-Dinitrophenylhydrazone Derivatives over g-C3N4 surface to enhance optical properties: Synthesis, characterization, and DFT investigation, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020305172
5043 Fernando Steffler, Guilherme Ferreira de Lima, Hélio Anderson Duarte, The effect of the heteroatom (X=P, As, Si and Ge) on the geometrical and electronic properties of α-Keggin polyoxometalates (M=Mo, W and Nb) – A DFT investigation, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304841
5044 Caiyun Liu, Junyi Hu, Subharanjan Biswas, et al., Surface-Enhanced Raman Scattering of Phenols and Catechols by a Molecular Analogue of Titanium Dioxide, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c00047
5045 R. Meenashi, K.Selvaraju, A. David Stephen, Christian Jelsch, Theoretical crystal structure prediction of aminosalicylic acid: Charge density topological and electrostatic analyses, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020304646
5046 Meijuan Zhou, Michael Springborg, Theoretical Study of The Mechanism Behind the Site- and Enantio-Selectivity of C-H Functionalization Catalyzed by Chiral Dirhodium Catalyst, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00249f
5047 Huidong Li, Di Wan, Xueke Wu, et al., Ligand Conformation and Spin States in Sandwich-type Complexes of the Split (3+2) Five-electron Donor Hydrocarbon Ligand Bicyclo[3.2.1] octa-2,6-dien-4-yl (bcod), New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj00542h
5048 Ziqiu Fang, Guoqing Chen, Yamin Wu, Study on time-resolved fluorescence spectroscopy of ethyl acetate solution, Laser technol., 44, 206 (2020) http://www.opticsjournal.net/Articles/abstract?aid=OJ200404000075cIfLhO
5049 Hui Rong, Jiarong Liu, Yujia Zhang, et al., Nucleation mechanisms of iodic acid in clean and polluted coastal regions, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S004565352030936X
5050 Rahul Suresh, Vijayakumar Subramaniam, Quantum Chemical Support on the 2-Dimensioal Assembly of Porphyrin Rings in the Application of Energy Storage Devices, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00670
5051 Prasenjit Das, Ranajit Saha, Pratim K. Chattaraj, Encapsulation of Mg2 inside a C60 cage forms an electride, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26207
5052 Diego Cortés-Arriagada, Daniela E. Ortega, Exploring the Nature of Interaction and Stability between Water-Soluble Arsenic Pollutants and Metal-Phosphorene Hybrids: A DFT Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00532
5053 Sevilya N. Yunusova, Alexander S. Novikov, Olesya V. Khoroshilova, et al., Solid-state fluorescent 1,2,4-triazole zinc(II) complexes: self-organization via bifurcated (N–H)2⋅⋅⋅Cl contacts, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169320305764
5054 Daniil M. Ivanov, Sergey V Baykov, Alexander S. Novikov, et al., Noncovalent Sulfoxide–Nitrile Coupling Involving Four Center Heteroleptic Dipole–Dipole Interactions between the Sulfinyl and Nitrile Groups, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00196
5055 Zhiwei Wu, Weilu Ding, Yaqin Zhang, et al., Interaction and Mechanism between Imidazolium Ionic Liquids and the Zwitterionic Amino Acid Tyr: a DFT Study, Acta Phys. -Chim. Sin., 36, 2002021 (2020)
5056 Jing Tang, Dong‐Hui Xu, Xin Wang, et al., A density functional theory study of the stereoselectivity of Cu(OTf)2‐catalyzed [3+2] cycloaddition of trifluoromethylated N‐acylhydrazones and isoprene: A concerted asynchronous mechanism, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26236
5057 Yunyang Teng, Qi Sheng, Hui Weng, et al., Theoretical study of a novel organic electride with large nonlinear optical responses, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26235
5058 Peng Xu, Cai-Rong Zhang, You-Zhi Wu, et al., Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01746
5059 Jin-Chang Guo, Lin-Yan Feng, Chuan Dong, Hua-Jin Zhai, A designer 32-electron superatomic CBe8H12 cluster: core-shell geometry, octacoordinate carbon, and cubic aromaticity, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj00778a
5060 Zhang Xin, Han Jian-Hui, Li You, et al., Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP, Chinese Physics B, 29, 038201 (2020) http://cpb.iphy.ac.cn/article/2020/2025/cpb_29_3_038201.html
5061 Huan Tang, Shuyan Zhang, Tinglin Huang, et al., pH-Dependent Adsorption of Aromatic Compounds on Graphene Oxide: An Experimental, Molecular Dynamics Simulation and Density Functional Theory Investigation, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420306695
5062 Zhaojing Jiang, Xuanxuan Lu, Sheng Geng, et al., Structuring of sunflower oil by stearic acid derivatives: Experimental and molecular modelling studies, Food Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0308814620306634
5063 Nawee Kungwan, Komsun Chaihan, Effect of Number and Different Types of Proton Donors on Excited-State Intramolecular Single and Double Proton Transfers of Bipyridine Derivatives: Theoretical Insights, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01304h
5064 Jingkai Liang, Hua Li, Junren Wang, et al., A Cascade Chromogenic System with Exponential Signal Amplification for Visual Colorimetric Detection of Acetone, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c00149
5065 Muhammad U. Faroquea, Arshad Mehmood, Sajida Noureen, Maqsood Ahmed, Crystal engineering and electrostatic properties of co-crystals of pyrimethamine with benzoic acid and gallic acid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020305081
5066 Anna Hudcová, Aleš Kroutil, Renata Kubínová, et al., Arylaminopropanone Derivatives as Potential Cholinesterase Inhibitors: Synthesis, Docking Study and Biological Evaluation, Molecules, 25, 1751 (2020) https://www.mdpi.com/1420-3049/25/7/1751
5067 Daniela E. Ortega, Ricardo A. Matute, Description of the Reaction Intermediate Stabilization for the Zimmerman Di-π-Methane Rearrangement on the Basis of a Parametric Diabatic Analysis, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01145
5068 Shun Li, Changfeng Yin, Ruonan Wang, et al., NIR-II AIE Fluorophores with Phenothiazine Derivatives as the Donor and 6,7-Diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline as the Acceptor for In Vivo Imaging, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c03769
5069 Miaoren Xia, Xia Yang, Zhifang Chai, Dongqi Wang, Stronger Hydration of Eu(III) Impedes Its Competition against Am(III) in Binding with N-donor Extractants, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00374
5070 Yinghua Chi, Shiping Xu, Mingxue Li, et al., Effective blockage of chloride ion quenching and chlorinated by-product generation in photocatalytic wastewater treatment, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420306592
5071 Yunfei Jia, Qing Ma, Zhen-Qi Zhang, et al., Energetic 1H-imidazo [4,5-d] pyridazine-2,4,7-triamine: a novel Nitrogen-rich fused heterocyclic cation with high density, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00190
5072 A. Viji, V. Balachandran, S. Babiyana, et al., FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2,4-Dichlorobenzyl)-3-[2-(3-(4-chlorophenyl)-5-(4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidence]-2,3-dihydro-1H-indol-2-one, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602030569X
5073 Yuchao Liu, Lei Hua, Shouke Yan, Zhongjie Ren, Halogenated π-conjugated polymeric emitters with thermally activated delayed fluorescence for highly efficient polymer light emitting diodes, Nano Energy, 73, 104800 (2020) https://www.sciencedirect.com/science/article/pii/S2211285520303578
5074 Hao Han, Xu He, Minxing Wu, et al., A novel colorimetric and near-infrared fluorescence probe for detecting and imaging exogenous and endogenous hydrogen peroxide in living cells, Talanta, 217, 121000 (2020) https://www.sciencedirect.com/science/article/pii/S0039914020302915
5075 Farzaneh Farzad, Hassan Hashemzadeh, Probing the effect of polyethene glycol on the adsorption mechanisms of Gem on the hexagonal boron nitride as a highly efficient polymer-based drug delivery system: DFT, classical MD and Well-tempered Metadynamics simulations, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320301686
5076 Milutin M. Milosavljević, Aleksandar D. Marinković, Milica Rančić, et al., New Eco-Friendly Xanthate-Based Flotation Agents, minerals, 10, 350 (2020) https://www.mdpi.com/2075-163X/10/4/350
5077 Xiao-Ni Han, Ying Han, Chuan-Feng Chen, Pagoda[4]arene and i-Pagoda[4]arene, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c00624
5078 Daniel A. Pardo-Rodriguez, John J. Mendez, Sol M. Mejía, Computational characterization of organic ligands derived from fumaric acid for selective adsorption of inorganic mercury, Inf. tecnol. (2020) https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0718-07642020000200081&lng=en&nrm=iso&tlng=en
5079 Robert Gericke, Jörg Wagler, Ruthenium Complexes of Stibino Derivatives of Carboxylic Amides: Synthesis and Characterization of Bidentate Sb,E, Tridentate Sb,E2, and Tetradentate Sb,E3 (E = N and O) Ligands and Their Reactivity Toward [RuCl2(PPh3)3], Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00466
5080 Katarzyna Młodzikowska-Pieńko, Bartosz Trzaskowski, Rate-Limiting Steps in the Intramolecular C-H Activation of Ruthenium N-Heterocyclic Carbene Complexes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01354
5081 Eduardo Chamorro, Mario Duque-Noreña, Nestor Gutierrez-Sánchez, et al., A close look to the oxaphosphetane formation along the Wittig reaction: A [2+2] cycloaddition? J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00697
5082 Lei Shen, Zhongguo Li, Xingzhi Wu, et al., Ultrafast broadband nonlinear optical properties and excited-state dynamics of two bis-chalcone derivatives, RSC Adv., 10, 15199 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01592j
5083 Jin-Chang Guo, Ya-Xuan Cheng, Xiao-Feng Wu, C2v CO2Li3+: a superalkali cation with planar pentacoordinate carbon, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301249
5084 Payam Kalhor, Zhi-Wu Yu, Structural and hydrogen-bonding properties of neat t-BuNH2 and its binary mixtures with CCl4, CHCl3 and DMSO, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020305822
5085 Saikat Kumar Kuila, Ranjini Sarkar, Partha Kumbhakar, Photocatalytic dye Degradation under Sunlight Irradiation using Cerium Ion Adsorbed Two-dimensional Graphitic Carbon Nitride, J. Environ. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/pii/S2213343720302906
5086 Meiyuan Guo, Om Prakash, Hao Fan, et al., HERFD-XANES probes of electronic structures of ironII/III carbene complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06309a
5087 Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, et al., Comparison of chemical and interpretative methods: the carbon-boron π-bond as a test case, ChemRxiv (2020) https://chemrxiv.org/articles/Comparison_of_Chemical_and_Interpretative_Methods_The_Carbon-boron_-Bond_as_a_Test_Case/12129318
5088 Zhan Wei, Le Yang, Jing Ji, et al., Undiscovered Effect of C↔N Interchange Inside the Metal Carbonitride Clusterfullerenes: A Density Functional Theory Investigation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00610
5089 Goran V. Janjić, Stefan T. Jelić, Nemanja P. Trišović, et al., A New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01565
5090 Mahesha, Hema M. Krishnegowda, Chimatahalli S.Karthik, et al., A μ-phenoxide bridged mixed ligand Cu(II) complex: Synthesis, 3D supramolecular architecture, DFT, energy frameworks and antimicrobial studies, Polyhedron (2020) https://www.sciencedirect.com/science/article/pii/S027753872030228X
5091 Tian Lu, Qinxue Chen, van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions, ChemRxiv (2020) https://doi.org/10.26434/DOI:%2010.26434/chemrxiv.12148572.v1
5092 Johanna Klein, Hassan Khartabil, Jean-Charles Boisson, et al., New Way for Probing Bond Strength, J. Phys. Chem. A, 124, 1850 (2020) https://dx.doi.org/10.1021/acs.jpca.9b09845
5093 Dmitrii S. Bolotin, Mikhail V. Il’in, Vitalii V. Suslonov, Alexander S. Novikov, Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide, Symmetry, 12, 637 (2020) https://www.mdpi.com/2073-8994/12/4/637
5094 Mark V.Sigalov, Bagrat A.Shainyan, Nina N. Chipanina, et al., E→Z photoinduced isomerization and hydrogen bonding in the peri-acetamido substituted (1H-pyrrol-2-ylmethylene)benzocycloalkanones, Tetrahedron (2020) https://www.sciencedirect.com/science/article/pii/S0040402020303379
5095 E.H. Fontes, J. Nandenha, R.F.B.De Souza, et al., Au core stabilizes CO adsorption onto Pd leading to CO2 production, Materialstoday, 6, 100070 (2020) https://www.sciencedirect.com/science/article/pii/S2590049820300175
5096 Dongdong Qi, Xin Chen, Jianzhuang Jiang, Unique Electronic Structure of Tri-μ-oxido-[bis(porphyrinato)niobium(V)]: Spontaneous Symmetry Breaking Mechanism of the Special Coordination Skeleton, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301328
5097 Banghai Liu, Wanqian Guo, Huazhe Wang, et al., B-doped graphitic porous biochar with enhanced surface affinity and electron transfer for efficient peroxydisulfate activation, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720311116
5098 Wenzhong Sun, Yaqin Zhang, Weilu Ding, et al., Protic vs aprotic ionic liquid for CO2 fixation: A simulation study, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S2468025720300376
5099 Anita Umerska, Klaudia Bialek, Julija Zotova, et al., Anticrystal Engineering of Ketoprofen and Ester Local Anesthetics: Ionic Liquids or Deep Eutectic Mixtures? Pharmaceutics, 12, 368 (2020) https://www.mdpi.com/1999-4923/12/4/368
5100 Lei Li, Ran Jia, Qing-Chuan Zheng, et al., What are the effects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations, Comput. Mater. Sci., 181, 109751 (2020) https://www.sciencedirect.com/science/article/pii/S0927025620302421
5101 Timm Lankau, Chin-Hui Yu, Computational evidence for homonuclear Ge(I)Ge(I) dative bonds, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b11665
5102 Hongqiang Xia, Monomolecular Dehydration of Ethanol into Ethylene over H-MOR Studied by Density Functional Theory, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.9b03984
5103 Banghai Liu, Wanqian Guo, Huazhe Wang, Activation of peroxymonosulfate by cobalt-impregnated biochar for atrazine degradation: The pivotal roles of persistent free radicals and ecotoxicity assessment, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420307573
5104 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Study on Reduction Mechanism of Np(VI) by Hydrazine Derivatives, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01504
5105 Meijun Ni, Yiting Xu, Chenxi Wang, et al., A novel thermo-controlled acetaminophen electrochemical sensor based on carboxylated multi-walled carbon nanotubes and thermosensitive polymer, Diamond Related Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0925963519309136
5106 Takoua Ben Issa, Abir Sagaama, Noureddine Issaoui, Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120301870
5107 Yachao Jiang, Anna Zheng, Yong Guan, et al., Gene Reconstruction Spandex with Intrinsic Antimicrobial Activity, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S138589472031144X
5108 Guanggang Zhou, Zishen Du, Yue Ma, Ying Zhang, et al., Molecular simulation study on gas adsorption and separation performance of alkyl-functionalized HKUST materials, Comput. Mater. Sci., 181, 109755 (2020) https://www.sciencedirect.com/science/article/pii/S0927025620302469
5109 John W. Keller, Theppawut I. Ayudhya, Nin N. Dingra, Carbon monoxide formation from trimethylamine-boranecarboxylate: DFT studies of SNi and chelotropic mechanisms, RSC Adv., 10, 16038 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01572e
5110 Jiamei Tian, Haiyan Yuan, Jingping Zhang, Mechanistic details of metal‐free cyclization reaction of organophosphorus oxide with alkynes mediated by 2,6‐lutidine and Tf2O, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26212
5111 Yue Yue, Jinfeng Chen, Lei Bao, Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S0045653520309966
5112 Shiqing Zhou, Ling Li, Yangtao Wu, et al., UV365 induced elimination of contaminants of emerging concern in the presence of residual nitrite: Roles of reactive nitrogen species, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420303663
5113 Weijiang Guan, Tingting Yang, Chao Lu, Measurement of Solubilization Location in the Micelles Using Anchored Aggregation‐Induced Emission Donors, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202005085
5114 Annum Ahsan, Khurshid Ayub, Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency, Opt. Laser Technol., 129 (2020) https://www.sciencedirect.com/science/article/pii/S0030399219320328
5115 Sha Ding, Aixiang Xu, Mengyao Li, et al., Theoretical study on the sensing mechanism of an ON1-OFF-ON2 type fluoride fluorescent chemosensor, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520303759
5116 Shu-Qi Wu, Meijiao Liu, Kaige Gao, et al., Macroscopic Polarization Change via Electron Transfer in a Valence Tautomeric Cobalt Complex, Nat. Commun., 11, 1992 (2020) https://www.nature.com/articles/s41467-020-15988-1
5117 Kamil Krawczyk, Stanisław Wacławek, Edyta Kudlek, UV-Catalyzed Persulfate Oxidation of an Anthraquinone Based Dye, Catalysts, 10, 456 (2020) https://www.mdpi.com/2073-4344/10/4/456
5118 Jatinder Singh, Dong Hwan Kim, Eun-Hee Kim, et al., The first quantitative synthesis of a closed three‒link chain (631) using coordination and non-covalent interactions‒driven self‒assembly, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c01406
5119 Minghuey Shieh, Yu-Hsin Liu, Tien-Sung Lin, et al., Manganese Telluride Carbonyl Complexes: Facile Syntheses and Exotic Properties—Reversible Transformations, Hydrogen Generation, Paramagnetic, and Semiconducting Properties, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00412
5120 Linlin Dai, Changming Nie, Weizhen Sun, et al., Complexation and enantioselectivity of sulfur/selenium-substituted uranyl-salophens with R/S-chiral lactone for RRS/SSR-3, 5-Dimethyl-2-(3-fluorophenyl)-2-morpholinols, J. Radioanal. Nuc. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07137-1
5121 R. Vijayakumar, V. Balachandran, Quantum Chemical Analysis and Molecular Docking Study of 2E-1-(Anthracene-9-yl)-3-(4chlorophynyl), J. Inf. Comput. Sci., 10, 262 (2020) http://www.joics.org/
5122 Djellala Imane, Nouar Leila, Madi Fatiha, Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220307108
5123 Ping Han, Xuedan Song, Ce Hao, Excited-state hydrogen bonding: Detecting ammonia using an HHTP-DPB covalent organic framework, Chem. Phys., 536, 110822 (2020) https://www.sciencedirect.com/science/article/pii/S0301010420300069
5124 Jing Yu, Pin Chen, Jun Yang, et al., An innovative in vitro assay to study the effects of aromatic pollutants on porphyrin systems, Environ. Pollut. (2020) https://www.sciencedirect.com/science/article/pii/S026974911936419X
5125 Chaofan Sun, Xin Zhang, Lihe Diao, et al., How the atomic electron-accepting ability affect the double ESIPT process of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol?, J. Lumin. (2020) https://www.sciencedirect.com/science/article/pii/S0022231320305652
5126 Yue Qi, Fang Zhang, Lin Wang, et al., δ-Cyano substituted para-quinone methides enable access to unsymmetric tri- and tetraarylmethanes containing all-carbon quaternary stereocenters, Org. Biomol. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ob/d0ob00551g
5127 Guangzhi He, Hong He, Water Promotes the Oxidation of SO2 by O2 over Carbonaceous Aerosols, Environ. Sci. Technol. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.est.0c00021
5128 Rao Aqil Shehzad, Javed Iqbal, Muhammad Usman Khan, Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells, Comput. Theor. Chem., 1181, 112833 (2020) https://www.sciencedirect.com/science/article/pii/S2210271X2030133X
5129 Qin Zhu, Shuwen Chen, Fangzhou Xu, Jun Zhu, Reaction Mechanisms on [3 + 2] Cycloaddition of Azides with Metal Carbyne Complexes: Significant Effects of Aromaticity, Substituent, and Metal Center, Inorg. Chem. (2020) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.0c00754
5130 Xin Huang, Baoyou Shi, Haotian Hao, et al., Identifying the function of activated carbon surface chemical properties in the removability of two common odor compounds, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420303341
5131 Liwei Qian, Wenqian Liu, Miaoxiu Yang, et al., Zwitterionic polymer chain-assisted lysozyme imprinted core-shell carbon microspheres with enhanced recognition and selectivity, Talanta, 217, 121085 (2020) https://www.sciencedirect.com/science/article/pii/S0039914020303763
5132 NIVEDITA ACHARJEE, AVIJIT BANERJI, A molecular electron density theory study to understand the interplay of theory and experiment in nitrone-enone cycloaddition, J. Chem. Sci., 132, 65 (2020) https://link.springer.com/article/10.1007/s12039-020-01766-5
5133 Natalya A. Kryuchkova, Maxim R. Ryzhikov, Mikhail M. Syrokvashin, Interatomic Interactions in Heterometallic Cubane-Type Clusters with {Mo3S4M′} (M′ = Cu, Ni, Pd) Core, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007%2Fs10876-020-01800-z
5134 Yuefeng Wang, Yan Hong, Guoyun Zhou, et al., Mechanism of a catalytic silver(I)-complex: assisted electroless deposition of inductance coil on poly(ethylene terephthalate) film, J. Mater. Sci. (2020) https://link.springer.com/article/10.1007%2Fs10854-020-03289-8
5135 Luguang Qi, Yanhui Jin, Huina Li, et al., The Role of Solvent in Tautomer Solvate Crystallization: A Case of 6-Amino-1,3-Dimethyl-5-Nitrosouracil, Trans. Tianjin Univ. (2020) https://link.springer.com/article/10.1007%2Fs12209-020-00247-7
5136 Wei-Ming Yin, Ming Zheng, Si-Wei Zhao, et al., A theoretical/experimental probe to locate hydrogen(s) while constructing hierarchically structured cellulose–zinc oxide composite, Cellulose (2020) https://link.springer.com/article/10.1007%2Fs10570-020-03155-0
5137 Tom A. Young, Razvan Gheorghe, Fernanda Duarte, cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.12146106.v1
5138 НЕЛЮБИН А. В., СЕЛИВАНОВ Н. А., БЫКОВ А. Ю., N-БОРИЛИРОВАННЫЕ ГИДРОКСИЛАМИНЫ [B12H11NH2OH]– – НОВЫЙ ТИП ЗАМЕЩЕННЫХ ПРОИЗВОДНЫХ КЛОЗО-ДОДЕКАБОРАТНОГО АНИОНА, elibrary.ru (2020) https://elibrary.ru/item.asp?doi=10.31857/S0044457X20060136
5139 Ebrahim Khalilinia, Ali Ebrahimi, π-Stacking effects on acid capacity of p-aminobenzoic acid, Struct. Chem. (2020) https://link.springer.com/article/10.1007%2Fs11224-020-01530-y
5140 Alejandro Morales-Bayuelo, Jesús Sánchez-Márquez, Gourhari Jana, Pratim Kumar Chattaraj, A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions, Struct. Chem. (2020) https://link.springer.com/article/10.1007%2Fs11224-020-01527-7
5141 Mustafa Tepe, Cemal Parlak, Özge Bağlayan, Özgür Alver, Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020306712
5142 Lu Li, Xiuhua Cui, Haibin Cao, et al., Structural evolution and magnetic properties of ScLin (n=2~13) clusters-A PSO and DFT investigation, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/ab8d9e/meta
5143 J. Priscilla, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Experimental and theoretical spectroscopic analysis, hydrogen bonding, reduced density gradient and antibacterial activity study on 2-Phenyl quinoline alkaloid, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/pii/S030101041931198X
5144 Meng Li, Juncheng Lei, Gang Feng, et al., The rotational spectrum of acetophenone-CO2: Preferred non-covalent interactions, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304029
5145 Xijiao Mu, Mengtao Sun, The Linear and Nonlinear Optical Absorption and Asymmetrical Electromagnetic Interaction in Chiral Twisted Bilayer Graphene with Hybrid Edges, Mater. Today Phys. (2020) https://www.sciencedirect.com/science/article/pii/S2542529320300468
5146 MORTEZA YAVARI, S. ALI BEYRAMABADI, ALI MORSALI, MOHAMMAD REZA BOZORGMEHR, (E)-4-(((2-amino-5-chlorophenyl)imino)methyl)-5-(hydroxy-methyl)-2-methylpyridin-3-ol and its Cu(II) complex: Synthesis, DFT calculations and AIM analysis, J. Serb. Chem. Soc., 85, 1 (2020) https://www.shd-pub.org.rs/index.php/JSCS/article/view/8693
5147 Mustafa Kurban, İskender Muz, Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220312575
5148 Jian Wang, Xiao Ying, Haiyang Liu, Second-Order Nonlinear Optical Properties of 5, 15-Bis(pentafluorophenyl)-10-(2-aminophenyl) Metal Corrole, Journal of South China normal University (Natural Science Edition), 52, 31 (2020) http://journal-n.scnu.edu.cn/cn/article/doi/10.6054/j.jscnun.2020024
5149 Debo Hao, Le Yang, Zhan Wei, et al., U2O@C76: Non-Isolated-Pentagon-Rule Cages Prevail with the U2O Configuration Determined by Cage Shape and Dominated by Multicenter Bonds, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00518
5150 Renata Layse G.de Paula, Fernanda B.Carvalho, Giulio D.C.D'Oliveira, et al., Synthesis, crystal structure and molecular modeling of a novel Chalcone-Quinolone Hybrid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020306803
5151 Ming-Der Su, Ming-Chung Yang, A Mechanistic Study of the Activation of Small Molecules (H2 and C2H2) by Group 14 Analogues of Selenophene, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01077d
5152 Stefano Borocci, Felice Grandinetti, Nico Sanna, Complexes of the noble-gas atoms with unsaturated ions: a theoretical investigation on the exemplary (H2C=NH2+)Ar, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420304474
5153 Lukáš Masaryk, Ján Moncol, Radovan Herchel, Ivan Nemec, Halogen Bonding in New Dichloride-Cobalt(II) Complex with Iodo Substituted Chalcone Ligands, Crystals, 10, 354 (2020) https://www.mdpi.com/2073-4352/10/5/354/htm
5154 Yueyue Zhou, Dingyan Xu, Wei Cheng, et al., Effect of the triptycene scaffold on the photophysical, electrochemical and electroluminescence properties of iridium(III) complex, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01930e
5155 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Phosphorene Defect for High-Quality Detection of Nitric Oxide and Carbon Monoxide: A Periodic Density Functional Study, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720312390
5156 I.K. Petrushenko, N.I.Tikhonov, K.B.Petrushenko, Graphene-BN-organic nanoflake complexes: DFT, IGM and SAPT0 insights, Diamond Relat. Mater., 107, 107905 (2020) https://www.sciencedirect.com/science/article/pii/S0925963520301758
5157 R. Kian, M.S. Zakerhamidi, Amid Ranjkesh, et al., Investigation of the spectroscopic features along with the media polarity effect in some symmetrical disc-shaped liquid crystals, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220309168
5158 Mengzhou Yang, Hanyu Zhang, Yuhan Jia, et al., Charge-Sensitive Cluster−π Interactions Cause Altered Reactivity of Aln±,0 Clusters with Benzene: Enhanced Stability of Al13+Bz, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c02350
5159 Li-Bo Yu, Xue-Li Hao, Chun Zhang, et al., The theory of cysteine two-photon fluorescence probes of coumarinocoumarin derivatives and kinetics of ICT and PET mechanisms of probe molecules, J. Photochem. Photobiol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1010603020303245
5160 Han Hao, Laurel L. Schafer, Metal-Ligand Cooperativity in Titanium Catalyzed Anti-Markovnikov Hydroamination, ACS Catal. (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c00491
5161 K. Jayasheela, S. Periandy, Molecular Docking Studies and Wave Functional Analyses of 3-Fluoro Benzoic Acid, Mukt Shabd Journal, 9, 1788 (2020) http://shabdbooks.com/gallery/177-april2020.pdf
5162 Amin Rezaei, Reza Ghiasi, Azam Marjani, Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage, J. Nanostruct. Chem. (2020) https://link.springer.com/article/10.1007/s40097-020-00340-2
5163 Wei Yang, Weigao Wang, Mengmeng Cao, et al., Efficiently luminescent cuprous iodide complexes supported by novel NˆP-chelating ligands: Synthesis, structure and optoelectronic performances, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720820304277
5164 Tao Lu, Fan Xie, Nathan A. Seifert, et al., Conformational landscape and intricate conformational relaxation paths of 4,4,4-trifluoro-1-butanol: Rotational spectroscopy and quantum chemical calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020306840
5165 Zoltán Garda, Viktoria Nagy, Aurora Rodríguez-Rodríguez, et al., Unexpected Trends in the Stability and Dissociation Kinetics of Lanthanide(III) Complexes with Cyclen-Based Ligands across the Lanthanide Series, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00520
5166 Yue Sun, MING SHI, Yanan Zhu, et al., Multicolored Cathodically Coloring Electrochromism and Electrofluorochromism in Regioisomeric Star-Shaped Carbazole-Dibenzofurans, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c00883
5167 Simin Zhu, Jincheng Ji, Weihua Zhu, Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.202000001
5168 Rodrigo da Costa Duarte, Fabiano da Silveira Santos, Bruno Bercini de Araújo, Synthesis of a 5-carboxy Indole-based Spiropyran Fluorophore: Thermal, Electrochemical, Photophysical and Bovine Serum Albumin Interaction Investigations, Chemosensors, 8, 31 (2020) https://www.mdpi.com/2227-9040/8/2/31
5169 Jiao-jiao Qian, Guang-hui Chen, Song-tao Xiao, et al., Switching Xe/Kr adsorption selectivity in modified SBMOF-1: a theoretical study, RSC Adv., 10, 17195 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02212h
Hong-Man Ma, Hui-Yan Zhao, Jing Wang, Ying Liu, Re6C32: A Magnetic Pentagonal Icositetrahedron Molecule, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c02474
5170 Hossein Roohi, Sara Fallah Ghasemi Gildeh, Morteza Mehrdad, Khatereh Ghauri, Exploring the physicochemical properties of para-xylyl linked DBU-based dicationic ionic liquids consist of various anions: A GD3–M06–2X study, J. Mol. Liq., 310, 113060 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219351876
5171 Ying Zhang, Ji Cheng, Wang Deng, et al., Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells, RSC Adv., 10, 17255 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01040e
5172 Qing Li, Guang-Yan Sun, Yu-He Kan, et al., Triggered singlet fission via tuning current density vectors (CDV) in the ground-state and excited-state, Org. Elect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1566119920301816
5173 Chaabane Chiter, Abdelaziz Bouchama, Toma Nardjes Mouas, et al., Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines, J. Mol. Struct., 1217, 128376 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020307018
5174 Mohammad Ghashghaeea, Mehdi Ghambarian, Defect engineering and zinc oxide doping of black phosphorene for nitrogen dioxide capture and detection: quantum-chemical calculations, Appl. Surf. Sci., 523, 146527 (2020) https://www.sciencedirect.com/science/article/pii/S0169433220312848
5175 Feng-Wei Gao, Qing-Cheng Liang, Hong-Liang Xu, Straight Z and twisted E isomers from triphenylamine derivatives: Intramolecular charge transfer and second-order nonlinear optical response, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220303573
5176 Xueli Jia, Yonggang Yang, Hongsheng Zhai, et al., Theoretical insights into the spectral properties of a salicylideneaniline-based fluorescence chemosensor (SB1) and its sensing mechanism for cyanide anion, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220311089
5177 Wanying Cheng, Yang Zheng, Gang Feng, et al., Conformation and bonding of 2-methoxypyridine and its monohydrate from rotational spectra, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304121
5178 Zuo-Qin Liang, Zhi-Yang Zou, Guo-Liang Dai, et al., Position isomers of Ru(II) polypyridine complexes with tunable photophysical properties, aggregation-induced phosphorescence enhancement and application in triplet-triplet annihilated upconversion, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819328827
5179 Xuejing Kang, Zhongbing Chen, Yongsheng Zhao, Assessing the ecotoxicity of ionic liquids on Vibrio fischeri using electrostatic potential descriptors, J. Hazard. Mater., 397, 122761 (2020) https://www.sciencedirect.com/science/article/pii/S0304389420307500
5180 Shivangi Garg, Navjot Kaur, Neetu Goel, Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO3)n (n = 1–10) clusters, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320301194
5181 Nivedita Acharjee, Sourav Mondal, N-t-Butyl-α-aryl Nitrones as Potent Spin Traps: DFT Analysis of Electron Localization Function Topology, Local Selectivity, Reactivity and Solvent Effects, Asian J. Chem., 32, 1191 (2020) http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=32_5_32
5182 R. Vijayakumar, V. Balachandran, M. Karunanidhi, A. Viji, Spectral Investigation, HOMO-LUMO, Quantum Chemical Studies a Molecular Docking Study of (2e)-1-(Anthracen-9-Yl)-3-(2,4-Chlorophenyl)Prop-2-en-1, J. Inf. Comput. Sci. (2020) http://www.joics.org/gallery/ics-2804.pdf
5183 Junping Du, Shanshan Feng, Pengju Qin, et al., Theoretical calculation on the substituent effect of strontium para-tetraphenyl porphyrins, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01539-3
5184 AVTAR CHANGOTRA, Bangaru Bhaskararao, Christopher M. Hadad, Raghavan B. Sunoj, Insights on Absolute and Relative Stereocontrol in Stereodivergent Cooperative Catalysis, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.9b13962
5185 Gary Ka Wai Tom, Scanning probe study of organic semiconducting molecules, Master thesis of the University of British Columbia (2020) https://dx.doi.org/10.14288/1.0390310
5186 Mitra Naeimi, Fatemeh Mollaamin, Majid Monajjemi, Removing skin-cancer damaging based on destroyingthymine dimer complexes, Biointerf. Res. Appl. Chem. (2020) https://biointerfaceresearch.com/wp-content/uploads/2020/03/20695837104696703.pdf
5187 Zeyu Liu, Tian Lu, Qinxue Chen, An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity, Carbon (2020) https://linkinghub.elsevier.com/retrieve/pii/S000862232030436X
5188 Zeyu Liu, Tian Lu, Qinxue Chen, An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity, Carbon (2020) https://linkinghub.elsevier.com/retrieve/pii/S0008622320304644
5189 Yu Gao, Li-Kai Yan, Wei Guan, Yanhong Xu, POM-based dyes featured rigidified bithiophene π linkers: Potential high-efficient dyes for dye-sensitized solar cells, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01150a
5190 Aihua Cheng, Jianpeng Wang, Qingyue Zhang, et al., Intramolecular bonding properties in actinide embedded nearly planar superatoms, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420304899
5191 Mohammad Ghashghaee, Zahra Azizi, Mehdi Ghambarian, Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration, Int. J. Hydrogen Energ. (2020) https://www.sciencedirect.com/science/article/pii/S036031992031541X
5192 Rania Zaiera, Maria Pilar De La Cruz, Fernando Lang De La Puente, Sahbi Ayachi, Optoelectronic properties of cyclopentadithiophene-based donor–acceptor copolymers as donors in bulk heterojunction organic solar cells: A theoretical study, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/pii/S0022369720302341
5193 Mariya A. Kryukova, Alexander V. Sapegin, Alexander S. Novikov, et al. New Crystal Forms for Biologically Active Compounds. Part 2: Anastrozole as N-Substituted 1,2,4-Triazole in Halogen Bonding and Lp-π Interactions with 1,4-Diiodotetrafluorobenzene, Crystals, 10, 371 (2020) https://www.mdpi.com/2073-4352/10/5/371
5194 Huifeng Zhao, Peng Li, Meigang Duan, et al., Reaction mechanism of synthetic thorium sulfides: theoretical calculation study, J. Mol. Model., 26, 123 (2020) https://link.springer.com/article/10.1007/s00894-020-04392-7
5195 Esmail Vessally, Serveh Majedi, Akram Hosseinian, Ahmadreza Bekhradnia, Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems, J. Mol. Model., 26, 118 (2020) https://link.springer.com/article/10.1007%2Fs00894-020-04384-7
5196 Zhuanfang Jing, Guangguo Wang, Yongquan Zhou, et al., Selectivity of 18-crown-6 ether to alkali ions by density functional theory and molecular dynamics simulation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220304013
5197 Wenchang Weia, Zheng Liu, Chuxin Liang, et al., Synthesis, characterization and corrosion inhibition behavior of 2-aminofluorene bis-Schiff bases in circulating cooling water, RSC Adv., 10, 17816 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01903h
5198 Zhengyan Zhao, Heming Zhang, Xuedan Song, et al., Insight into the CO2 photoreduction mechanism over 9-hydroxyphenal-1-one (HPHN) carbon quantum dots, J. Energy Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2095495620303041
5199 Manas Ghara, Santanab Giri, Pratim Kumar Chattaraj, Cycloaddition Reaction between H2C=CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c02799
5200 Yanxiao Zhao, Binqiao Sun, Lina Jia, et al., Tuning Physicochemical Properties of Antipsychotic Drug Aripiprazole with Multicomponent Crystal Strategy based on Structure and Property Relationship, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00022
5201 Yang You, Jianding Chen, Anna Zheng, et al., Effect of silanol on the thermal stability of poly[methyl(trifluoropropyl)siloxane], Appl. Poly. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/app.49347
5202 Afsaneh Zonouzi, Ali Kakeshpour, Parviz Rashidi Ranjbar, Ashraf Moradi, Computational studies on the conformational preference of N‐(Thiazol‐2‐yl) benzamide, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.201900277
5203 Hamza Allal, Youghourta Belhocine, Seyfeddine Rahali, et al., Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight, J. Mol. Model., 26, 128 (2020) https://link.springer.com/article/10.1007/s00894-020-04388-3
5204 Shiqian Li, Pen-Chi Chiang, Ling Ding, et al., ZnO-chitosan/Rectorite Nanocomposite Exhibiting High Photocatalytic Activities under Visible-light Irradiation, Journal of Wuhan University of Technology-Mater. Sci. Ed., 35, 310–319 (2020) https://link.springer.com/article/10.1007%2Fs11595-020-2258-9
5205 Chuanding Dong, Stefan Schumacher, Molecular Doping in Multi-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding, ChemRxiv (2020) https://chemrxiv.org/articles/Molecular_Doping_in_Multi-Molecule_Polymer-Dopant_Complexes_Shows_Reduced_Coulomb_Binding/12245537/1
5206 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Hydrogen detection on black phosphorene doped with Ni, Pd, and Pt: Periodic density functional calculations, Int. J. Hydrogen Energ. (2020) https://www.sciencedirect.com/science/article/pii/S0360319920314580
5207 Huan He, Qian Zhang, Long-Fei, et al., Biodegradation of Concentrated Benzoic Acid Using White-Rot Fungus Hypocrea lixii AH, Environ. Eng. Sci. (2020) https://www.liebertpub.com/doi/abs/10.1089/ees.2019.0477
5208 I.K. Petrushenko, K.B. Petrushenko, Absorption and fluorescence properties of non-symmetric benzo-, furo-, and thieno-fused structures at the b bonds in the BODIPY frame, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304509
5209 Juan A. González-Vera, Fan Lv, Daniel Escudero, et al., Unusual spectroscopic and photophysical properties of solvatochromic BODIPY analogues of Prodan, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S014372082030557X
5210 Mamona Khalid, Rasheed Ahmad Khera, Sobia Jabeen, et al., Designing 2D fused ring materials for small molecules organic solar cells, Comput. Theor. Chem., 1183, 112848 (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301481
5211 Saied M. Soliman, Sobhy E. Elsilk, Ayman El-Faham, Syntheses, structure, Hirshfeld analysis and antimicrobial activity of four new Co(II) complexes with s-triazine-based pincer ligand, Inorg. Chim. Acta, 510, 119753 (2020) https://www.sciencedirect.com/science/article/pii/S0020169320306964
5212 Rui Yu, Jorge Barroso, Meng-hui Wang, et al., Structure and Bonding of Molecular Stirrers with formula B7M2- and B8M2 (M=Zn, Cd, Hg), Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01603a
5213 Marjan Tanzifi, Mohammad Tavakkoli Yaraki, Zahra Beiramzadeh, et al., Carboxymethyl cellulose improved adsorption capacity of polypyrrole/CMC composite nanoparticles for removal of reactive dyes: Experimental optimization and DFT calculation, Chemosphere, 255, 127052 (2020) https://www.sciencedirect.com/science/article/pii/S0045653520312455
5214 Kai Wang, Fangjun Li, Minling Gao, et al., Mechanisms of trehalose-mediated mitigation of Cd toxicity in rice seedlings, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/pii/S0959652620320291
5215 Fei Deng, Limin Liu, Wei Huang, et al., Systematic study of synthesizing various heteroatom-substituted rhodamines from diaryl ether analogues, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520304443
5216 Iván J. Bazany-Rodríguez, María K. Salomón-Flores, Joanatan M. Bautista-Renedo, et al., Chemosensing of Guanosine Triphosphate Based on a Fluorescent Dinuclear Zn(II)-Dipicolylamine Complex in Water, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00777
5217 Javad Karimi, Mohammad Izadyar, Ali Nakhaeipour, The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C60: a computational insight, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01538-4
5218 ROBERTO SOLE, SYNTHESIS AND CHARACTERIZATION OF BIOPOLYMERS AND TRANSITION METAL COMPLEXES FOR THE VALORIZATION OF BIOMASSES, PhD Thesis of Università degli Studi di Trieste (2020) https://arts.units.it/handle/11368/2963764
5219 ALEX PIFER COLEONE, Electronic structure calculations applied to the study of chemical sensors based on polypyrrole derivatives, Master thesis of UNIVERSIDADE ESTADUAL PAULISTA (2020) https://repositorio.unesp.br/handle/11449/192542
5220 Seema Shukla, Anubha Srivastava, Padam Kumar, et al., Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020307687
5221 Xiu Shen, Haiming Hua, Hang Li, et al., Synthesis and molecular dynamic simulation of a novel single ion conducting gel polymer electrolyte for lithium-ion batteries, Polymer (2020) https://www.sciencedirect.com/science/article/pii/S0032386120303992
5222 Yue-Jian Liang, Zhi-Wen Zhao, Yun Geng, et al., Can we utilize higher Frenkel exciton state in Biazulene Diimides-based non-fullerene acceptors to promote charge separation at the donor/acceptor interface? New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01245a
5223 Kollur Shiva Prasad, Renjith Raveendran Pillai, Madhav Prasad Ghimire, et al., Indole moiety induced biological potency in pseudo-peptides derived from 2-amino-2-(1H-indole-2-yl) based acetamides: Chemical synthesis, in vitro anticancer activity and theoretical studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020307705
5224 Jiao Zhang, Yongji Guan, Jinyuan Wang, et al., Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220301069
5225 Dandan Zhou, Bingqian Zhang, Zhenyi Yu, et al., Tert-butyl-substituted bicarbazole as bipolar host material for efficient green and yellow PhOLEDs, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01210f
5226 Yu Zhao, Yi-Rong Liu, Shuai Jiang, et al., Volatile organic compounds enhancing sulfuric acid-based ternary homogeneous nucleation: The important role of synergistic effect, Atomsph. Environ. (2020) https://www.sciencedirect.com/science/article/pii/S1352231020303435
5227 Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, et al., A general density-based index to analyze charge transfer phenomena: from models to butterfly molecules, J. Chem. Theory Comput. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00296
5228 Xiaojun Wei, Dumei Ma, Zehui Zhang, et al., N-Terminal Derivatization-Assisted Identification of Individual Amino Acids Using A Biological Nanopore Sensor, ACS Sens. (2020) https://pubs.acs.org/doi/abs/10.1021/acssensors.0c00345
5229 Huidong Li, Ze Zhang, Linshen Wang, et al., Unusual Effects of the Bulky 1-Norbornyl Group in Cobalt Carbonyl Chemistry: Low-Energy Structures with Agostic Hydrogen Atoms, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01320j
5230 Ying Cao, Xue Hua, Changqian Zhu, et al., Sulfhydryl functionalized covalent organic framework as an efficient adsorbent for selective Pb (II) removal, Colloid. Surf. A (2020) https://www.sciencedirect.com/science/article/pii/S0927775720305975
5231 You Li, Yu-Tao Zhao, Ting Zhou, et al., Highly Enantioselective O–H Bond Insertion of α-Alkyl-α-diazoacetates and α-Alkenyl-α-diazoacetates with Water, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c04532
5232 Nina Podjed, Barbara Modec, María M. Alcaide, Joaquín López-Serrano, From cyclic amines and acetonitrile to amidine zinc(II) complexes, RSC Adv., 10, 18200 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra03192e
5233 Olga Dvořáčková, Zdeněk Chval, Tuning the Reactivity and Bonding Properties of Metal Square-Planar Complexes by the Substitution(s) on the Trans-Coordinated Pyridine Ring, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01161
5234 Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Nayra A. M. Moussa, Comparative investigation of ±σ–hole interactions of carbon-containing molecules with Lewis bases, acids and di-halogens, Chem. Pap. (2020) https://link.springer.com/article/10.1007/s11696-020-01187-1
5235 Fengcai Li, Zhaojian Zheng, Shuwei Xia, Liangmin Yu, Synthesis, co-crystal structure, and DFT calculations of a multicomponent co-crystal constructed from 1H-benzotriazole and tetrafluoroterephthalic acid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602030805X
5236 Abdulhakim A.Ahmed, Structural and electronic properties of the adsorption of nitric oxide molecule on copper clusters CuN(N = 1–7): A DFT study, Chem. Phys. Lett., 753, 137543 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420304589
5237 Yumin Wang, Xiang Yuan, Yadong Liu, et al., Spectroscopic constants and spin-orbit coupling in the low-lying electronic states of AsBr, J. Quant. Spectrosc. Ra. (2020) https://www.sciencedirect.com/science/article/pii/S0022407319310301
5238 Joazaizulfazli Jamalis, S. Sebastian, S. Sangeetha Margreat, et al., Synthesis, Spectral Characterization (FT-IR, FT-Raman and NMR) and Quantum Computational analysis of (E)-1-(4-Bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/pii/S2405830020301245
5239 Estefanía Sucre, Ricardo Fernández-Terán, Neudo Urdaneta, Solvatochromism and intramolecular charge transfer in dialkylamino-substituted halogenated thienyl chalcone analogues, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/pii/S0301010420301543
5240 Ehsan Shakerzadeh, Zahra Mashak Shabavi, Erneto Chigo Anota, Enhanced electronic and nonlinear optical responses of C24N24 cavernous nitride fullerene by decoration with first row transition metals; A computational investigation, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5694
5241 Zerui Li, Lingpeng Yan, Jiankai Shan, et al., Organic Amines as Targeting Stabilizer at the Polymer/Fullerene Interface for Polymer:PC61BM Solar Cells, Energ. Technol. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202000266
5242 Kalle Kolari, Metal-Metal Contacts in Late Transition Metal Polymers, Dissertation of University of Jyväskylä (2020) https://jyx.jyu.fi/bitstream/handle/123456789/68926/1/978-951-39-8162-4_vaitos22052020.pdf
5243 Yezi Yang, Chuang Yao, Lei Li, Maolin Bo, Non-fullerene electron acceptors constructed by four strong electron-withdrawing end groups: Potential to improve the photoelectric performance of organic solar cells by theoretical investigations, Dyes Pigments, 181, 108542 (2020) https://www.sciencedirect.com/science/article/pii/S0143720820306318
5244 Yao-Dong Song, Qian-Ting Wang, The structures and nonlinear optical responses of superalkali doped graphyne and boron-doped graphyne: A density functional study, Optik (2020) https://www.sciencedirect.com/science/article/pii/S003040262030783X
5245 Xiaoxia Zhang, Yuxiu Nie, Yongning Yuan, et al., Density Functional Theory Investigation on the Mechanism of Dehydrogenation of Cyclohexane Catalyzed by Heteronuclear NiTi+, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301201
5246 Arshad Mehmood, Aisha Fahim, Maqsood Ahmed, Sajida Noureen, Regioselectivity of reduction of nitro groups in 3, 5-dinitrosalicylic acid monohydrate explored by experimental and theoretical charge density analysis, J. Mol. Struct., 1217, 128483 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308085
5247 Keisuke Shibata, Mikihiro Hayashi, Yoshihito Inai, Experimental and Theoretical Investigation of Intrinsic Pyridine Isomer Effects on Physical Property Tuning of Metallo Supramolecular Polymers bearing Multiple Pyridine-Ligands, ACS Appl. Polym. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsapm.0c00284
5248 Yu-xin Tian, Jian Wang, Yu Wang, et al., Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating, Org. Elect. (2020) https://www.sciencedirect.com/science/article/pii/S1566119920301890
5249 Aili Feng, Yiying Yang, Yanhong Liu, et al., Mechanism and Origins of Enantio- and Regioselectivities in Catalytic Asymmetric Minisci-type Addition to Heteroarenes, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00597
5250 Sanjay Gaire, Robert J.Ortiz, Briana R.Schrage, et al., (8-Amino)quinoline and (4-Amino)phenanthridine complexes of Re(CO)3 halides, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0022328X20302400
5251 Jagdeep Kumara, Naresh Kumara, Nitin Satib, Prasanta Kumar Hota, Antioxidant properties of ethenyl indole: DPPH assay and TDDFT studies, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01317j
5252 Akbar Omidvar, Afshan Mohajeri, Fine-tuning of charge transport properties of porphyrin donors for organic solar cell, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220318584
5253 Weicong Huang, Wenjun Xie, Huijuan Huang, et al., Designing Organic Semiconductors with Ultrasmall Reorganization Energies: Insights from Molecular Symmetry, Aromaticity and Energy Gap, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c01199
5254 Jun Yin, Jean-Luc Bredas, Osman M. Bakr, Omar F. Mohammed, Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c00658
5255 Lu Zeng, Xiao-Fan Wei, Mei-Kun Liang, et al., BeMg9: A tower-like type doped magnesium clusters with high stability, Comput. Mater. Sci., 182, 109795 (2020) https://www.sciencedirect.com/science/article/pii/S092702562030286X
5256 Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Ganesh Kamath, S. Maryamdokht Taimoory, Unraveling the effect of nitrogen doping on graphene nanoflakes and the adsorption properties of ionic liquids: A DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220300398
5257 Aibin Zheng, Ming Ren, Yuyan Zhang, et al., A Thioxanthenothioxanthene-based Hole Transporter with 2D Molecular Stacking for Efficient and Thermostable Perovskite Solar Cells, ACS Materials Lett., 2, 691 (2020) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.0c00134
5258 Tianyao Zhang, Zhaohui Zhang, Xiaoyan Zhao, et al., Molecular polarizability investigation of polar solvents: water, ethanol, and acetone at terahertz frequencies using terahertz time-domain spectroscopy, Appl. Optics, 59, 4775 (2020) https://www.osapublishing.org/ao/abstract.cfm?uri=ao-59-16-4775
5259 Júlia R. Diniz, José R. Correa, Daniel F. Scalabrini Machado, et al., Indium complex with task-specific ionic liquid ligands: Ligand to ligand charge transfer in the excited state investigation and reliable DFT predictions, J. Lumin. (2020) https://www.sciencedirect.com/science/article/pii/S0022231320305718
5260 I. V. Ananyev, N. A. Bokach, V. Y. Kukushkin, Structure-directing sulfur...metal noncovalent semicoordination bonding, Acta Cryst. B76 (2020) https://scripts.iucr.org/cgi-bin/paper%3Flo5075
5261 Aqeel A. Hussein, Ahmed Al-Yasari, Yumiao Ma, Thermodynamics Control Reactivity of Hypervalent Iodine-Mediated Styrene Hetero- and Homodimerization: Mechanistic Insights, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.12350879.v3
5262 Arshad Mehmood, Benjamin G. Janesko, Extending the Marcus μ-Scale of Solvent Softness Using Conceptual Density Functional Theory and the Orbital Overlap Distance: Method and Application to Ionic Liquids, J. Solution Chem. (2020) https://link.springer.com/article/10.1007/s10953-020-00973-5
5263 Zhiqian Chen, Ruiling Han, Changping Zhong, Adsorption of fluoroquinolone by carbon nanotubes: a combined experimental and density functional theory study, Chem. Paper (2020) https://link.springer.com/article/10.1007%2Fs11696-020-01204-3
5264 Jie Han, A Quantum Chemical Look at Energy and Charge Transfer in N-Heteropolycycles,PhD thesis of Universität Heidelberg (2020) https://archiv.ub.uni-heidelberg.de/volltextserver/28308/1/Jie%20Han-PhD-thesis.pdf
5265 Greta Colombo Dugoni, Alberto Baggioli, Antonino Famulari, et al., Structural properties of the chelating agent 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD and DFT structural study, RSC Adv., 10, 19629 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra04142d
5266 Mohammad Ghashghaee, Mehdi Ghambarian, Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26265
5267 Yuanqi Wang, Changsheng Zhang, Yi-Lei Zhao, et al., Understand the Specific Regio- and Enantioselectivity of Fluostatin Conjugation in the Post-Biosynthesis, Biomolecules 10, 815 (2020) https://www.mdpi.com/2218-273X/10/6/815
5268 M. Rezaei-Sameti, H. Zanganeh, TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage, Phys. Chem. Res., 8, 811 (2020) http://www.physchemres.org/article_107797_6532320e3ceccbe7e896ab2dec90eb8a.pdf
5269 A. Beta Daniel, D. Aruldhas, I. Hubert Joe, B.S. Arun Sasi, Experimental and computational approach on p-toluenesulfonamide and its derivatives, J. Mol. Struct., 1218, 128503 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308280
5270 Faizan Ullah, Khurshid Ayub, Tariq Mahmood, Remarkable second and third order nonlinear optical properties of organometallic C6Li6−M3O electrides, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01670e
5271 Ke Duan, Dan Wang, Ming Yang, et al., Weakly Conjugated Phosphine Oxide Hosts for Efficient Blue Thermally Activated Delayed Fluorescence OLEDs, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c02800
5272 Juan J. Moreno, Shelby L. Hooe, Charles W. Machan, A DFT Study on the Electrocatalytic Reduction of CO2 to CO by a Molecular Chromium Complex, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.12363356.v1
5273 Lijing Gong, Cheng Ma, Chunping Li, et al., Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj02454f
5274 Leila Razavi, Heidar Raissi, Hassan Hashemzadeh, Farzaneh Farzad, Molecular Insights into the Loading and Dynamics of Anticancer Drugs on Silicene and Folic acid-conjugated Silicene nanosheets: DFT calculation and MD simulation, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1772881
5275 Lin-Lin Jiang, Jin-Xiu Tang, Yong-Heng Bo, et al., Cytotoxic Secondary Metabolites Isolated from the Marine Alga-Associated Fungus Penicillium chrysogenum LD-201810, Marine Drugs (2020) https://www.mdpi.com/1660-3397/18/5/276
5276 Sheng-Jie Lu, Meng-Yuan Wang, Li-Shun Wu, Yi-Fang Wu, Modification of geometrical and electronic structures of anionic and neutral silicon clusters by double-doped tantalum atoms, Mol. Phys. (2020) https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1770883
5277 Madhuri D. Prabhu, J. Tonannavar Yenagi, Vinayak Kamat, J. Tonannavar, XRD structure and vibrational analysis of DL-β-Leucine, as aided by DFT tetramer model and characterized by NBO, AIM and NCI calculations, J. Mol. Struct., 1218, 128495 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308206
5278 Steve Scheiner, Rafał Wysokiński, Mariusz Michalczyk, Wiktor Zierkiewicz, Pnicogen Bonds Pairing an Anionic Lewis Acid with Neutral and Anionic Bases, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c03881
5279 Li Zhang, Kaiyun Pan, Xiaoling Zhang, Weiming Sun, Density Functional Theory Calculation Aided Screening of SARS-CoV-2 RNA Polymerase Inhibitors, Hans J. Med. Chem., 8, 35434 (2020) https://image.hanspub.org/Html/4-3070091_35434.htm
5280 Deng Zhao, Hui Liu, Di Zhu, Ming Qin, Effect of O-containing functional groups produced by preoxidation on Zhundong coal gasification, Fuel. Process. Technol., 206, 106480 (2020) https://www.sciencedirect.com/science/article/pii/S0378382020307712
5281 Huihui Yang, Yuxin Chen, The Analysis of Electronic Structure of Al7C Cluster, Adv. Condens. Matter Phys., 9, 35508 (2020) https://image.hanspub.org/Html/3-2590122_35508.htm
5282 Julia R. Shakirova, Zohre Hendi, Daniil D. Zhukovsky, et al., NIR emitting platinum pincer complexes based on the N^N^C ligand containing {benz[4,5]imidazo[1,2-a]pyrazin} aromatic system; synthesis, characterization and photophysical study, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S002016932030623X
5283 Keunhong Jeong, Seung Min Woo, Jaeyeon Park, Sungchul Bae, Detection of hydrolyzed plutonium chloride compounds generated by moisture intrusion of pyroprocessing hot cell using density functional theory, J. Radioanal. Nucl. Ch. (2020) https://link.springer.com/article/10.1007/s10967-020-07211-8
5284 Stefano Borocci, Felice Grandinetti, Nico Sanna, Complexes of the noble-gas atoms with unsaturated ions: A theoretical investigation on the exemplary (H2C = NH2+)Ar, Chem. Phys. Lett., 752, 137532 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420304474Chenshu
5285 Dai, Dandan Chen, Jun Zhu, Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n = 8‐24), Chem. Asian. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000528
5286 Xiaosong Cao, Zhanxiang Chen, Shaolong Gong, et al., Designing Versatile Sulfoximine as Accepting Unit to Regulate the Photophysical Properties of TADF Emitters towards High-performance OLEDs, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720317769
5287 Feride Akman, Noureddine Issaoui, Aleksandr S. Kazachenko, Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses, J. Mol. Model., 26, 161 (2020) https://link.springer.com/article/10.1007/s00894-020-04423-3
5288 Kan Zhan, Ziyi Li, Jun Chen, et al., Tannic acid modified single nanopore with multivalent metal ions recognition and ultra-trace level detection, nanotoday, 33, 100868 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1748013220300372
5289 Yaogang Zhang, Xi Yu, Guangjun Tian, Yanying Zhu, First-Principles Study on the Structure and Optical Spectroscopy of the Redox-Active Center of Blue Copper Proteins, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420306133
5290 Wenqi Qu, Fenghua Shen, Hongxiao Zu, et al., DFT studies of adsorption and interactions between selenium species and mercury on activated carbon, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c00759
5291 Longfei Zhao, Lili Rong, Jiaping Xu, et al., Sorption of five organic compounds by polar and nonpolar microplastics, Chemosphere, 257, 127206 (2020) https://www.sciencedirect.com/science/article/pii/S0045653520313990
5292 Gangqiang Yu, Mingli Mu, Juan Li, et al., Imidazolium-based Ionic Liquids Introduced into π-electron Donors: Highly Efficient Toluene Capture, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c02273
5293 Alan Leone de Araujo Oliveira, Mônica de Abreu Silva, Fernando Pirani, et al., Hydrogen sulphide H2S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26266
5294 Антон В. Лукашенко, Дмитрий В. Осипов, Виталий А. Осянин, Юрий Н. Климочкин, α-Функционализированные N,S-ацетали кетенов как двухуглеродные синтоны в реакции с 1,2-нафтохинон-1-метидом. Синтез 3-амино-1Н-бензо[f]хроменов, Химия гетероциклических соединений, 56, 521 (2020) http://osi131.osi.lv/index.php/hgs/article/download/5609/3748
5295 Lixia Kang, Suhong Huo, Lingpeng Meng, Xiaoyan Li, Reaction Mechanism and Kinetics study on Addition of CCl4 to 1‐hexene Catalyzed by Mo‐Mo Quintuply‐bond, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5726
5296 Ting Qi, Zhou Huang, Hong Xie, et al., Cooperative interaction of sodium and chlorine ions with β-cellobiose in aqueous solution from quantum mechanics and molecular dynamics, Cellulose (2020) https://link.springer.com/article/10.1007%2Fs10570-020-03258-8
5297 Yanling Huang, Shaoze Zhang, Zhijian Xu, Honglai Liu, Yunxiang Lu, Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study, Struct. Chem. (2020) https://link.springer.com/article/10.1007%2Fs11224-020-01559-z
5298 Peng Li, Wenxia Niu, Jizhou Wu, et al., Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products, J. Mol. Model., 26, 163 (2020) https://link.springer.com/article/10.1007/s00894-020-04424-2
5299 K. Rajalakshmi, M. Vetrivel, NBO AND TOPOLOGY (MESP,ELF,LOL) ANALYSIS OF 2-HYDROXYPROPANAMIDE, Int. J. Adv. Sci. Res. Eng. Trends (2020) http://ijasret.com/VolumeArticles/FullTextPDF/404_9.NBO_AND_TOPOLOGY_(MESP,_ELF,_LOL)_ANALYSIS_OF.pdf
5300 Anton V. Lukashenko, Dmitry V. Osipov, Vitaly А. Osyanin, Yuri N. Klimochkin, α-Functionalized ketene N,S-acetals as two-carbon synthons in the reaction with 1,2-naphthoquinone 1-methide. Synthesis of 3-amino-1H-benzo[f]chromenes, Chem. Heterocycl. Com. (2020) https://link.springer.com/article/10.1007%2Fs10593-020-02694-5
5301 Bing Wang, Guo-Yi Cui, Zhuo Li, et al., Novel axial substituted subphthalocyanines and their TiO2 nanocomposites: synthesis, structure, theoretical calculation and their photocatalytic properties, Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352492820322753
5302 Qing-Yu Yang, You-Ming Zhang, Xiao-Qiang Ma, et al., A pillar[5]arene-based fluorescent sensor for sensitive detection of L-Met through a dual-site collaborative mechanism, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520305485
5303 Paola Peluso, Barbara Sechi, Giancarlo Lai, et al., Comparative enantioseparation of chiral 4,4’-bipyridine derivatives on coated and immobilized amylose-based chiral stationary phases, J. Chromatogr. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021967320305811
5304 Zohre Hasanzade, Heidar Raissi, Molecular mechanism for the encapsulation of the Doxorubicin in the cucurbit[n]urils cavity and the effects of diameter, protonation on loading and releasing of the anticancer drug: Mixed quantum mechanical/ molecular dynamics simulations, Comput. Meth. Prog. Bio. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0169260720307665
5305 Yan-Xia Han, Chao Kong, Pen-Ji Yan, Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory, Theor. Chem. Acc., 139, 98 (2020) https://link.springer.com/article/10.1007/s00214-020-02614-y
5306 Zhongbo Zhang, Wei Sun, Huanxiang Zhang, et al., Butterfly‐like Tetraazaacenequinodimethane Derivatives: Synthesis, Structure and Halochromic Properties, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000587
5307 Gong Zhang, Jiaxing Zhang, Yuefei Wang, et al., Self-assembly of Multifunctional Hydrogels with Polyoxometalates Helical Arrays Using Nematic Peptide Liquid Crystal Template, J. Colloid Interf. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021979720307323
5308 Wanjia Zhang, Zhitao Feng, Happy Mulenga, et al., Synthesis of a novel collector based on selective nitrogen coordination for improved separation of galena and sphalerite against pyrite, Chem. Eng. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0009250920303924
5309 Fengxiao Hou, Jing Jin, Dunyu Liu, et al., Understanding the interaction mechanism of char and CaSO4 oxygen carrier in chemical-looping combustion: semi-empirical tight binding method calculation and grand canonical Monte Carlo simulation, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c01030
5310 R. Behjatmanesh-Ardakani, A. Heydari, Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations, J. Mol. Model., 26, 164 (2020) https://link.springer.com/article/10.1007%2Fs00894-020-04387-4
5311 Chuang Yao, Yezi Yang, Yi Yu, et al., How stable and powerful can metal cyclo-pentazolate salts achieve? An answer through theoretical crystal design, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00574
5312 Alberto Gutiérrez, Rafael Alcalde, Mert Atilhan, Santiago Aparicio, Insights on Betaine + Lactic Acid Deep Eutectic Solvent, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c00762
5313 Ruisheng Zhao, Zizhong Liu, Xiang Zhao, How to Stabilize a Heptagon-Containing C80 Cage by Endohedral Derivation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00394
5314 Ranjini Sarkar, Tarun Kumar Kundu, Hydrogen bond interactions of hydrated aluminum nitrate with PVDF , PVDF‐TrFE, and PVDF‐HFP: A density functional theory‐based illustration, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26278
5315 Yangqiu Liu, Xin Yue, Longfei Li, et al., Asymmetric Induction with a Chiral Amine Catalyzed by a Ru-PNP Pincer Complex: Insight from Theoretical Investigation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00823
5316 Wei-Wei Yan, Zhi-Min Zong, Zhi-Xin Li, et al., Effective Separation and Purification of Nitrogen-Containing Aromatics from the Light Portion of a High-Temperature Coal Tar Using Choline Chloride and Malonic Acid: Experimental and Molecular Dynamics Simulation, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c02369
5317 Dan Hou, Ji-Tai Yang, Yu Zhai, et al., Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+–Ar, J. Chem. Phys., 152, 214302 (2020) https://aip.scitation.org/doi/full/10.1063/5.0007691
5318 Anatoly D.Kuimova, Christina S.Beckera, Igor P.Koskin, et al., 2-((9H-fluoren-9-ylidene)methyl)pyridine as a new functional block for aggregation induced emissive and stimuli-responsive materials, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820307439
5319 TAHEREH TONDRO, HOSSEIN ROOHI, Substituent effects on the halogen and pnictogen bonds characteristics in ternary complexes 4-YPhNH2···PH2F···ClX (Y = H, F, CN, CHO, NH2, CH3, NO2 and OCH3, and X = F, OH, CN, NC, FCC and NO2): A theoretical study, J. Chem. Sci., 132, 18 (2020) https://www.ias.ac.in/public/Volumes/jcsc/132/00/0018.pdf
5320 Navid Salehi, Ladan Edjlali, Esmail Vessally, et al., Nan@Tetracyanoethylene (n=1-4) systems: Sodium salt vs Sodium electride, Chem. Rev. Lett. (2020) http://www.chemrevlett.com/article_107317_518b106969b40317c768ba6624c2c24a.pdf
5321 Zhiyan Ma, Yufeng Bai, Lixia Wang, et al., New boron-capped cage manganese(II) complex with terminal thiophene-2-carboxaldehyde groups: Crystal structure and density functional theory investigation for electron transfer, J. Mol. Struct., 1219, 128481 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020308061
5322 Omklsoum M. Rahma, Hongshan Chen, Structure, stability and bonding features of AlnSim clusters, Theor. Chem. Acc., 139, 103 (2020) https://link.springer.com/article/10.1007/s00214-020-02616-w
5323 Chao Yang, Yadong Gao, Songlin Bai, et al., Chemoselective Cross-coupling of gem-Borazirconocene Alkanes with Aryl Halides, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c03821
5324 Saied M.Soliman, Matti Haukka, Hessa H.Al-Rasheed, Ayman El-Faham, Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine ligand, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020309091
5325 Steve Scheiner, Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01177
5326 Tristan Maxson, Almaz S. Jalilov, Matthias Zeller, Sergiy Rosokha, Halogen bonding between anions: association of anion‐radicals of tetraiodo‐p‐benzoquinone with iodide anions, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202004384
5327 Chaoxian Yan, Fang-Ling Yang, Ka Lu, et al., Semipinacol rearrangement of vinylogous α-ketol cocatalyzed by cinchona-based primary amine and N-Boc-phenylglycines: Mechanisms, roles of catalysts and origin of enantioselectivity , Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo00506a
5328 Zhongxin Fu, Xianming Guo, Yupan Li, Juan Li, Computational Study of Catalyst-Controlled Regiodivergent Pathways in Hydroboration of 1,3-Dienes: Mechanism and Origin of Regioselectivity, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo00479k
5329 R. Vijayakumar, V. Balachandran, Quantum Chemical Analysisand Molecular Docking Study of (2E)-1-(Anthracene-9-yl)-3-(4-chlorophenyl)prop-2-en-1-one, J. Inform. Comput. Sci., 10, 262 (2020) http://www.joics.org/gallery/ics-3509%20-%201.pdf
5330 Mario Öeren, Peter J. Walton, Peter A. Hunt, et al., Predicting Reactivity to Drug Metabolism: Beyond P450s – Modelling FMOs and UGTs, Optibrium (2020) https://www.optibrium.com/downloads/Predicting%20Reactivity%20FMOs%20UGTs%20-%20preprint.pdf
5331 Yu‐Hao Shi, Fei Wang, Ming‐Yue Sui, et al., Distinctly Diverse PLQY and Inverse Solid‐State Luminescent Properties in Structure‐Similar Diphenyl Sulfone TADF Molecules: A Role of C─C, Adv. Theory Simul. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000037
5332 Zeyu Liu, Ziqi Tian, Tian Lu, Shugui Hua, Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/10.1021/acs.jpca.0c03166
5333 Chun-Shuai Cao, Jingzhen Wang, Xiaoyong Yu, et al., Photodegradation of Seven Bisphenol Analogues by Bi5O7I/UiO-67 Heterojunction: Relationship between the Chemical Structures and Removal Efficiency, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926337320306378
5334 Shaojie Wu, Le Qi, Yinghui Ren, Haixia Ma, 1,2,4-triazole-3-thione Schiff bases compounds: Crystal structure, hirshfeld surface analysis, DFT studies and biological evaluation, J. Mol. Struct., 1219, 128591 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020309169
5335 Mojtaba Alipour, Kimia Kargar, Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26362
5336 Wei Wu, Xiaowen Chen, Yi Zhong, et al., Role of sodium sulfate in low add-on pad-cure-steam reactive dyeing process, Journal of Textile Research, 41, 85 (2020) http://www.fzxb.org.cn/CN/abstract/abstract10921.shtml
5337 Zhijie xu, Shaolei Gao, Xiaoqing Lu, et al., Theoretical analysis on absorption spectrum, electronic structure, excitation, and intramolecular electron transfer of D-A'-π-A porphyrin dyes for dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp01664k/
5338 Veerapandian Ponnuchamy, A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride, Chem. Phys. Lett., 754, 137707 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420306229
5339 Snezana Radisavljevic, Ana Dekovic Kesic, Dusan Cocic, et al., Studies of the stability, nucleophilic substitution reactions, DNA/BSA interactions, cytotoxic activity, DFT and molecular docking of some tetra- and penta-coordinated gold(III) complexes, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02037k/
5340 Qi Sun, Pengcheng Wang, Qiuhan Lin, Ming Lu, All-nitrogen ions based compounds as energetic oxidizers: A theoretical study on [N5+][NO3-], [N5+][N(NO2)2-], [NO2+][N5-] and NO2-N3, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01441a/
5341 Nilgün Şen, Hayrettin Dursun, Karl S.Hope, et al., Towards low-impact-sensitivity through crystal engineering: New energetic co-crystals formed between Picric acid, Trinitrotoluene and 9-Vinylanthracene, J. Mol. Struct., 1219, 128614 (2020) https://www.sciencedirect.com/science/article/abs/pii/S002228602030939X
5342 Hong Chen, Xianzhen Xu, Shida Gong, et al., A comparison of ether- and alkyl-imidazolium-based ionic liquids diluted with CH3CN: A combined FTIR and DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S016773222031669X
5343 İskender Muz, Mustafa Kurban, Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets, J. Alloy. Compd. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925838820323513
5344 Zhengyang Gao, Mingliang Zhao, Ge Yan, et al., Identifying the active sites of carbonaceous surface for the adsorption of gaseous arsenic trioxide: A theoretical study, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720319288
5345 Chen Li, Na Mi, Zhanghao Chen, Cheng Gu, Photodegradation of Hexafluoropropylene Oxide Trimer Acid under UV Irradiation, J. Environ. Sci., 97, 132 (2020) https://www.sciencedirect.com/science/article/pii/S100107422030200X
5346 Ianatul Khoiroh, Sze Ying Lee, Mohsen Pirdashti, Ming-Jer Lee, Insight into structural properties of polyethylene glycol monolaurate in water and alcohols from molecular dynamics studies, RSC Adv., 10, 21760 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra09688d
5347 Bidyut Das, Ankur Kanti Guha, Abdul Wahab, Crystal structure and homopolar dihydrogen interactions in propano‐bridged indigo, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4096
5348 Rodrigo D. Tosso, Oscar Parravicini, M. Natalia C. Zarycz, et al., Conformational and electronic study of dopamine interacting with the D2 dopamine receptor, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26361
5349 Jianzhe Ma, Mingzhu Xia, Sidi Zhu, Fengyun Wang, et al., A new alendronate doped HAP nanomaterial for Pb2+, Cu2+ and Cd2+ effect absorption, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420311328
5350 Kai Wen, Yuchen Bai, Yujie Wei, et al., Influence of Small Molecule Property on Antibody Response, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2006/2006.06215.pdf
5351 Naveen Kosar, Kiran Shehzadi, KhurshidAyub, Tariq Mahmood, Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface; a DFT study, Optik (2020) https://www.sciencedirect.com/science/article/pii/S003040262030869X
5352 I.K. Petrushenko, A.I. Tsar'kova, K.B.Petrushenko, Hydrogen adsorption on BN-embedded tetrabenzopentacene as a promising nanoflake for energy storage: Theoretical insights, Diamond Relat. Mater., 108, 107968 (2020) https://www.sciencedirect.com/science/article/pii/S0925963520305215
5353 Jamal Lasri, Hessa H. Al-Rasheed, Ayman El-Faham, et al., Synthesis, structure and in vitro anticancer activity of Pd(II) complexes of mono- and bis-pyrazolyl-s-triazine ligands, Polyhedron, 187, 114665 (2020) https://www.sciencedirect.com/science/article/pii/S0277538720303223
5354 Yan-Zhen Zheng, Hong Chen, YuZhou, et al., Microscopic properties of two 1-(2′-hydroxylethyl)-3-methylimidazolium-based ionic liquids and methanol mixtures, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220309788
5355 Dongyoung Lee, Woojin Go, Jungmin Oh, et al., Thermodynamic inhibition effects of an ionic liquid (choline chloride), a naturally derived substance (urea), and their mixture (deep eutectic solvent) on CH4 hydrates, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720319586
5356 Zhimei Tian, Chongfu Song, Chang Wang, et al., Structures and properties of [Ag(Ag2S)n]+ clusters with n = 1–9: a density functional theory study, J. Nanopart. Res., 22, 161 (2020) https://link.springer.com/article/10.1007/s11051-020-04880-0
5357 Nina N. Chipanina, Larisa P. Oznobikhina, Irina V.Sterkhova, et al., New oxyalkyl derivatives of trifluoromethanesulfonamide: Dynamic rivalry between different types of chain and cyclic associates in different phase states, J. Mol. Struct., 1219, 128534 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020308590
5358 Toby J. Blundell, Laurence J. Taylor, Andrew J. Valentine, et al., A transition metal–gallium cluster formedviainsertion of ''GaI'', Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/CC/D0CC03559A
5359 Goutam Dey, Abhijit Chakraborty, Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures, J. Mol. Model., 26, 173 (2020) https://link.springer.com/article/10.1007/s00894-020-04411-7
5360 ehsan shakerzadeh, Long Van Duong, Elham Tahmasebi, et al., The teetotum cluster Li2FeB14 and its possible use for constructing boron nanowires, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02046j/
5361 Alexander S. Mikherdov, Alexander S. Novikov, Vadim P. Boyarskiy, et al., The halogen bond with isocyano carbon reduces isocyanide odor, Nat. Commun., 11, 2921 (2020) https://www.nature.com/articles/s41467-020-16748-x
5362 Chenggang Li, Weiguang Chen, Yingqi Cui, et al., Structures, stabilities and electronic properties of the bimetal V2-doped Sin (n = 1–10) clusters: a density functional investigation, Eur. Phys. J. D, 74, 111 (2020) https://link.springer.com/article/10.1140%2Fepjd%2Fe2020-10055-2
5363 Lina Hao, Jinpeng Wang, Diandian Zhai, et al., Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01643
5364 Yan Huang, Qian Zhang, Le-Wu Zhan, et al., Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine, J. Mol. Model., 26, 175 (2020) https://link.springer.com/article/10.1007/s00894-020-04414-4
5365 Krishnan Sarojini Devia, Palaniappan Subramani, Namadevan Sundaraganesan, et al., Investigation on spectra (UV–Vis, vibrational, NMR, HRMS), electronic structure (DFT calculations), molecular docking and antidiabetic activity of N-((benzo[d]thiazol-2-ylthio)methyl)-N-cyclohexylcyclohexanamine – A Mannich base, J. Mol. Struct., 1219, 128604 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020309297
5366 Arezoo Goli, Heshmatollah Alinezhad, Masoud Darvish Ganji, Theoretical insights into the performance of graphene derivatives, h-BN and BNC heterostructures in the adsorption and elimination of atrazine: An all-electron DFT study, Diamond Relat. Mater., 108, 107967 (2020) https://www.sciencedirect.com/science/article/pii/S0925963520305203
5367 Qing Li, Yu-He Kan, Hong-Liang Xu, Zhong-Min Su, Hydrogen Migration-Triggered Diradicaloid Singlet-Fission Switch, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c02778
5368 Hanhui Zhang, Wenjin Cao, Qinqin Yuan, et al., Spectroscopic Evidence for Intact Carbonic Acid Stabilized by Halide Anions in the Gas Phase, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02338h
5369 Jinjie Xue, Xingping Guo, Xingbao Wang, Yafeng Xiao, Density functional theory studies on cytosine analogues for inducing double-proton transfer with guanine, Sci. Rep., 10, 9671 (2020) https://www.nature.com/articles/s41598-020-66530-8
5370 Yutai Qi, Yi Wang, Zhe Tang, et al., Theoretical study on the ESIPT of fluorescent probe molecules N-(2-(4-(dimethylamino)phenyl)-3-hydroxy-4-oxo-4 h -chromen-6-yl) butyramide in different solvents, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219369934
5371 Shuyue Wen, Yongli Shen, Xiaorong Ma, et al., Long-lasting Direct Capture of Xylene from Air Using Covalent-Triazine Frameworks through Multiple C-H…π Weak Interactions, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720320167
5372 Sofian Gatfaoui, Abir Sagaama, NoureddineIssaoui, et al., Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate), Solid State Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1293255820306889
5373 Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320304472
5374 Tariq A.Altalhi, Mohamed M. Ibrahim, Adil A.Gobouri, Hamdy S. El-Sheshtawy, Exploring non-covalent interactions for metformin-thyroid hormones stabilization: Structure, Hirshfeld atomic charges and solvent effect, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219362932
5375 Md. Motin Seikh, Prasanta Bandyopadhyay, Components of the Interaction Energy of Odd-electron Halogen Bond: An ab Initio Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02619k
5376 Xun Tang, Lin-Song Cui, Hong-Cheng Li, et al., Highly efficient luminescence from space-confined charge-transfer emitters, Nat. Mater. (2020) https://www.nature.com/articles/s41563-020-0710-z
5377 Jiarong Wang, Baoping Ling, Peng Liu, et al., Density Functional Theory Study on the Mechanism of Iridium-Catalyzed Benzylamine ortho C–H Alkenylation with Ethyl Acrylate, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01587
5378 Mahima Sneha, Luke Lewis-Borrell, Darya Shchepanovska, et al., Solvent-dependent photochemical dynamics of a phenoxazine-based photoredox catalyst, Zeitschrift für Physikalische Chemie (2020) https://www.degruyter.com/view/journals/zpch/ahead-of-print/article-10.1515-zpch-2020-1624/article-10.1515-zpch-2020-1624.xml
5379 Shaik Jaheer Basha, S.P.Vijaya Chamundeeswari, Quantum computational, spectroscopic and molecular docking studies of 5,5-dimethylhydantoin and its bromine and chlorine derivatives, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020301683
5380 Zhen-Long Tu, Zhi-Ping Yan, Xiao Liang, et al., Axially Chiral Biphenyl Compound-Based ThermallyActivated Delayed Fluorescent Materials forHigh-Performance Circularly Polarized OrganicLight-Emitting Diodes, Adv. Sci. (2020) https://onlinelibrary.wiley.com/doi/pdf/10.1002/advs.202000804
5381 Jing‐Xuan Zhang, Fu Kit Sheong, Zhengyu Lu, et al., Unexpected electronic behavior of organic azide and metal‐carbyne in their 1,3‐dipolar cycloaddition reaction, Chin. J. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202000216
5382 Sheng-Jie Lu, Yi-Fang Wu, The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit, Theor. Chem. Acc., 139, 116 (2020) https://link.springer.com/article/10.1007/s00214-020-02636-6
5383 Ilya N. Klyukin, Alexander S. Novikov, Andrey P. Zhdanov, et al., Theoretical study of closo-borate derivatives of general type [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) – borylated analogue of organic carbonyl compounds, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720303399
5384 Meili Liu, Hongwei Tan, Guangju Chen, Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study, Chem. Phys. Lett., 754, 137719 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420306345
5385 Gautomi Gogoi, Labanya Bhattacharya, Shohidur Rahman, et al., New Donor-Acceptor-Donor type of organic semiconductors based on the regioisomers of diketopyrrolopyrroles: A DFT study, Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/pii/S2352492820323758?via%3Dihub
5386 Guocai Tian, Weizhong Zhou, Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion Inhibitor, in Density Functional Theory Calculations (2020) https://www.intechopen.com/online-first/theoretical-study-of-the-structure-and-property-of-ionic-liquids-as-corrosion-inhibitor
5387 Deng Zhao, HuiLiu Peng, Cheng Lu, et al., A DFT study of the mechanism of H transfer during steam gasification, Combust. Flame, 219, 327 (2020) https://www.sciencedirect.com/science/article/pii/S0010218020302157
5388 Jinzhong Yang, Yufei Yang, Zhen Xie, et al., Ca2+ mediated mechanism of octa-brominated dioxin/furan formation via BDE-209 thermolysis: Introducing the Mayer bond order difference, J. Harzard. Mater., 400, 123229 (2020) https://www.sciencedirect.com/science/article/pii/S0304389420312188
5389 Luana M. Sousa, Diesley M. S. Araújo, Katia M. Oliveira, et al., Synthesis, spectroscopic characterization and computational study of Ru(II)/DMSO complexes with monocoordinated carbazate ligands, J. Coord. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/00958972.2020.1777286
5390 Wei-Hao Chen, Chen-Wei Huang, Bo-Han Wu, et al., Study of Electronic and Vibrational Structures of Reduced, Neutral, and Oxidized Ni3(dpa)4X2 Using Density Functional Theory and Raman Spectroscopy, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01844
5391 Qiong Wu, Gaojie Yan, Mingquan Li, et al., Density functional theory studies of effects of boron replacement on the structure and property of RDX and HMX, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.201900399
5392 Anton V. Kuzmin, Bagrat A. Shainyan, Single Si-Doped Graphene as a Catalyst in Oxygen Reduction Reactions: An In Silico Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01303
5393 Xiao-Ling Zhang, Li Zhang, Jing-Hua Chen, et al., On the Interaction between Superatom Al12Be and DNA Nucleobases/Base Pairs: Bonding Nature and Potential Applications in O2 Activation and CO Oxidation, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01375
5394 Yu Zhou, Xianzhen Xu, Zonghua Wang, et al., The Effect of Introducing an Ether Group into an Imidazolium-based Ionic Liquid on the Binary Mixtures with DMSO, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp01568g
5395 Edinilton Muniz Carvalho, Lisa A. Ridnour, Florêncio Sousa Gouveia Júnior, et al., A divergent mode of activation of a nitrosyl iron complex with unusual antiangiogenic activity, J. Inorg. Biochem. (2020) https://www.sciencedirect.com/science/article/pii/S0162013420301616
5396 Abir Sagaama, Olfa Noureddine, Silvia Antonia Brandán, et al., Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1476927120302395
5397 Zan Zhang, Tian Lu, Luyang Ding, et al., Cooperativity effects between regium-bonding and pnicogen-bonding interactions in ternary MF···PH3O···MF (M = Cu, Ag, Au): an ab initio study, Mol. Phys. (2020) https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1784478
5398 Yuan Li, Xue-Wen Fan, Rong-Lin Zhong, et al., Interesting spin state properties of iron(II) polypyridine complexes substituted by fluorine: A theoretical study, Org. Elect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1566119920302706
5399 Adam Kubas, Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques, Theor. Chem. Acc., 139, 120 (2020) https://link.springer.com/article/10.1007/s00214-020-02635-7
5400 Yongli He, He Zhang, Meifang Lv, The strategy for improving the stability of nitroform derivatives—high-energetic oxidant based on hexanitroethane, J. Mol. Model., 26, 181 (2020) https://link.springer.com/article/10.1007/s00894-020-04451-z
5401 Dandan Chen, Yuhao Dou, Qin Tang, et al., New Insight on the Combined Effects of Hydrothermal Treatment and FeSO4/Ca(ClO)2 Oxidation for Sludge Dewaterability Improvement: Moisture Distribution and Noncovalent Interaction Calculation, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c00995
5402 Yuchen Zhang, Yuying Ma, Kai Zhang, et al., Solid-state effect on luminescent properties of thermally activated delayed fluorescence molecule with aggregation induced emission: A theoretical perspective, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306132
5403 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical study on structures of Am(III) carbonate complexes, J. Radioanal. Nuc. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07254-x
5404 Shan Jiao, Si Yang, Xiuping Meng, Chengkun Wang, One step synthesis of red-emitting fluorescence turn-on probe for nitroreductase and its application to bacterial detection and oral cancer cell imaging, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306168
5405 Yuting Liang, Jiayi Li, Yaoyu He, Zhi Jiang, Wenfeng Shangguan, Catalytic oxidation of dimethyl phthalate over titania-supported noble metal catalysts, J. Hazard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420312632
5406 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, The effects of amino acid sequence and solvent polarity on the self-assembling of cyclic peptide nanotubes and molecular channel formation inside the lipid bilayer, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220319310
5407 José Diego Fernandes, Wallance Moreira Pazin, Wagner Costa Macedo, et al., Perylene derivative films: Emission from higher singlet excited state, J. Lumin (2020) https://www.sciencedirect.com/science/article/pii/S0022231319320940
5408 Ruijing Wang, Qingzhong Li, Steve Scheiner, Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5891
5409 Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, et al., Bimetallic Fe–Ir and Trimetallic Fe–Ir–Au Carbonyl Clusters Containing Hydride and/or Phosphine Ligands: Syntheses, Structures and DFT Studies, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007/s10876-020-01839-y
5410 Qingqing Kong, Xin Lei, Xinran Zhang, et al., The role of chlorine oxide radical (ClO•) in the degradation of polychoro-1,3-butadienes in UV/chlorine treatment: Kinetics and mechanisms, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420305935
5411 Hiroaki Murayama, Yoshito Heike, Kosuke Higashida, et al., Iridium‐Catalyzed Enantioselective Transfer Hydrogenation of Ketones Controlled by Alcohol Hydrogen‐Bonding and sp3‐C–H Noncovalent Interactions, Adv. Synth. Catal. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.202000615
5412 M. Venkateshan, M. Muthu, J. Suresh, R. Ranjith Kumar, Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis, J. Mol. Struct., 1220, 128741 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020310668
5413 M. M. Fizer, O. I. Fizer, M. V. Slivka, V. G. Lendel, ТЕОРЕТИЧНЕ ДОСЛІДЖЕННЯ ВПЛИВУ АМІНО- ТА МЕРКАПТО-ГРУП НА АРОМАТИЧНІСТЬ ЯДРА 1,2,4-ТРИАЗОЛУ, Sci. Bull. Uzhh. Univ. Ser. Chem. (2020) http://visnyk-khim.uzhnu.edu.ua/article/view/206025
5414 Yu Zhao, Songsong Liu, Qingtian Meng, YuzhiSong, Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents, Chem. Phys., 538, 110914 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420305735
5415 Lei Zhang, Guo‐Hong Tao, Chun‐Mei Xu, et al, Self‐Assembled Biomimetic Capsules for Self‐Preservation, Small (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202000930
5416 M. Venkateshan, M. Muthu, J. Suresh, R. Ranjith Kumar, Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis, Physicochemical, Quantum chemical and Molecular docking analysis, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/pii/S2405830020301774
5417 Parisa Nematollahi, Erik C.Neyts, Direct oxidation of methane to methanol on Co embedded N-doped graphene: comparing the role of N2O and O2 as oxidants, Appl. Catal. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926860X20303094
5418 Nivedita Acharjee, Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01569-x
5419 Tanmoy Saha, Soumen Singha, Sanjay Kumar, Saurabh Das, Spectroscopy driven DFT computation for a structure of the monomeric Cu2+-Curcumin complex and thermodynamics driven evaluation of its binding to DNA: Pseudo-binding of Curcumin to DNA, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020310577
5420 Braden Michael Weight, Inspection of Excited State Properties in Defected Carbon Nanotubes from Multiple Exciton Generation to Defect-defect Interactions, MSc thesis of North Dakota State University (2020) https://search.proquest.com/docview/2409588607
5421 Гусейнов Абдул-Аким Демирович, Novel perampanel-like AMPA receptor antagonists: molecular modelling and design, MSc thesis of Moscow State University (2020) https://www.researchgate.net/profile/Abdul_Akim_Guseynov/publication/342010772_MSc_thesis_in_Russian_Novel_perampanel-like_AMPA_receptor_antagonists_molecular_modelling_and_design/links/5ede5c3c92851cf138698473/MSc-thesis-in-Russian-Novel-perampanel-like-AMPA-receptor-antagonists-molecular-modelling-and-design.pdf
5422 VINÍCIUS HENRIQUE DA CRUZ NASCIMENTO, ESTUDO COMPUTACIONAL DA INTERAÇÃO DO GRAFENO COM GASES DO EFEITO ESTUFA, Bachelor thesis of UNIVERSIDADE FEDERAL DA PARAÍBA (2020) https://repositorio.ufpb.br/jspui/bitstream/123456789/17721/1/VHCN26062020-MQ045.pdf
5423 Celina Sikorska, Nicola Gaston, Modified Lennard‐Jones potentials for nanoscale atoms, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26368
5424 Francisco Wagner Q., Almeida-Neto, Leonardo P.da Silva, et al., Characterization of the structural, spectroscopic, nonlinear optical, electronic properties and antioxidant activity of the N-{4’-[(E)-3-(Fluorophenyl)-1-(phenyl)-prop-2-en-1-one]}-acetamide, J. Mol. Struct., 1220, 128765 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020310905
5425 Peixun Xiong, Huiming Yin, Zifeng Chen, et al., Thiourea-based polyimide/RGO composite cathode: A comprehensive study of storage mechanism with alkali metal ions, Science China Materials (2020) https://link.springer.com/article/10.1007/s40843-020-1375-2
5426 VAN HA NGUYEN, THI HONG NGOC DINH, THANH TUAN DANG, Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations, J. Chem. Sci., 132, 80 (2020) https://link.springer.com/article/10.1007/s12039-020-01785-2
5427 Bichao Wu, Sha Deng, Haiying Wang, et al., Insight into the degradation of ammonium dibutyl dithiophosphate by natural pyrrhotite-activated peroxydisulfate: Activation mechanisms, DFT studies, Chem. Eng. J., 401, 126105 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720322336
5428 He Liu, Jiafang Li, Wen-Cheng Chen, et al., Modulating the acceptor structure of dicyanopyridine based TADF emitters: Nearly 30% external quantum efficiency and suppression on efficiency roll-off in OLED, Chem. Eng. J., 401, 126105 (2020) https://www.sciencedirect.com/science/article/abs/pii/S138589472032235X
5429 Emilio Angelina, Sebastian Andujar, Oscar Parravicini, DRUG REPURPOSING TO FIND INHIBITORS OF SARS-CoV-2 MAIN PROTEASE, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2006/2006.14790.pdf
5430 Zhu-Zhu Sun, Wei-Lu Ding, Shuai Feng, Xing-Liang Peng, Tailoring of the core structure towards promising small molecule hole-transporting materials for perovskite solar cells: a theoretical study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02643c
5431 Nafiseh Abdolahi, Preeti Singla, Alireza Soltani, et al., Gold decorated B12N12 nanocluster as an effective sulfasalazine drug carrier: A theoretical investigation, Phys. E (2020) https://www.sciencedirect.com/science/article/pii/S1386947719315863
5432 Xin Mi, Shuangxi Zhou, Ziming Zhou, et al., Adsorptive removal of diclofenac sodium from aqueous solution by magnetic COF: Role of hydroxyl group on COF, Coll. Surf. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0927775720308311
5433 Duo Dong, Yongsheng Zhang, Yi Xiao, et al., Synthesis of O-doped coal-based carbon electrode materials by ultrasound-assisted bimetallic activation for application in supercapacitors, Appl. Surf. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0169433220318316
5434 Deng-Xue Ma, Yao-Yao Wei, Yun-Zhi Li, et al., Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6), J. Chem. (2020) https://www.hindawi.com/journals/jchem/2020/4106562/
5435 Bo-wen Yang, Bai-yi Lu, Ya-jing Zhao, et al., Formation of Phytosterol photooxidation Products: A chemical reaction mechanism for light-induced oxidation, Food Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0308814620312929
5436 Junqing Yang, Lei Yin, Xue-Dong Gong, et al., Origins of salt-formation and co-crystallization: a combined experimental and theoretical study, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00459
5437 Xinxin Pi, Fei Sun, Zhibin Qu, et al., Producing elemental sulfur from SO2 by calcium loaded activated coke: Enhanced activity and selectivity, Chem. Eng. J., 401, 126022 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720321501
5438 Hélène Guyon, Anne-Sophie Castanet, Anne Boussonnière, Computational insight into 1,2-diamine, -diether, and -amino ether chiral ligands-mediated carbolithiation: a case of enantioinduction reversal, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00832
5439 Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li, Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy, Chem. Phys., 538, 110918 (2020) https://www.sciencedirect.com/science/article/abs/pii/S030101042030450X
5440 Seema S. Khemalapure, Sudhir M. Hiremath, Chidanandayya S. Hiremath, et al., Structural, spectroscopic and computational investigations on (4,6-dimethyl-benzofuran-3-yl)-acetic acid hydrazide, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020310735
5441 Chenshu Dai, Yuanyuan Huang, Jun Zhu, Adaptive σ Aromaticity and Triplet Ground State in Tetraatomic Boron Species, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00181
5442 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02013c
5443 Ying-ying Xue, Ying Zhang, Zhong-hua Cui, Yi-hong Ding, Globally stabilized bent carbon–carbon triple bond by hydrogen-free inorganic–metallic scaffolding Al4F6, RSC Adv., 10, 25275 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02280b
5444 Ancong Zhao, Wanlin Cai, Xiulan Wu, Wei Shen, Unveiling the Relationship between the Phosphorescent Quantum Yield and Structural Modification to Construct High-performance Pt(II) Complex, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/abs/pii/S0020169320310604
5445 Jayaraman Jayabharathi, Sekar Sivaraj, Venugopal Thanikachalam, Balu Seransenguttuvan, Efficient blue electroluminescence with an external quantum efficiency of 9.20% and CIEy < 0.08 without excimer emission, RSC Adv., 10, 25059 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra03463k
5446 Kejia Zhang, Yulong San, Cong Cao, et al., Kinetic and Mechanistic Investigation into Odorant Haloanisoles Degradation Process by Peracetic Acid Combined with UV Irradiation, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420313455
5447 Haiyan Li, Cong Wang, Xiaojuan Bai, et al., In-plane Polarization Induced by Hydrogen-bond and π-π Stacking of Functionalized PDIs Supramolecular for Efficient Photocatalytic Degradation toward Organic Pollutants, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/d0qm00349b
5448 Tao Lu, Juncheng Lei, Qian Gou, Gang Feng, Weak hydrogen bonds between alkyl halides and amides: The microwave spectroscopic and theoretical study of the difluoromethane⋯formamide complex, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520306600
5449 Dongdong Feng, Hongliang Sun, Yan Ma, et al., Catalytic mechanism of K and Ca on volatile-biochar interaction for rapid pyrolysis of biomass: Experimental and simulation studies, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c01946
5450 Hui-ru Gong, Fu-de Ren, Lin-xiu Zhao, et al., Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory, J. Mol. Model., 26, 190 (2020) https://link.springer.com/article/10.1007/s00894-020-04442-0
5451 Zhuozhi Ouyang, Chen Yang, Junheng He, et al., Homogeneous photocatalytic degradation of sulfamethazine induced by Fe(III)-carboxylate complexes: Kinetics, mechanism and products, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720322506
5452 Hong Zheng, Haiping Dang, Yaoxiao Zhao, et al., Theoretical Investigations of Lu2C84: Unexpected Impact of Metal Electronic Configuration toward the Metal–Metal σ-Bond in Fullerene, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01241
5453 Jing Zhang, Jiaying Sun, Zhang-Yu Yu, et al., Nickel-catalyzed hydroalkenylation of styrene with phenylpropanal: theoretical studies on the mechanism, regioselectivity, and role of phenylboronic acid, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo00573h
5454 Muhammad Bilal Ahmed Siddique, Riaz Hussain, Sabir Ali Siddique, et al., Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202001989
5455 Jieqiong Yang, Dongzhi Liu, Ting Lu, et al., Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26355
5456 Rui Jiang, Rui Zhu, Ze-Sheng Li, Designing hole transport materials with high hole mobility and outstanding interface properties for perovskite solar cells, ChemPhysChem (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/pdfdirect/10.1002/cphc.202000209
5457 A. V. Nelyubin, N. A. Selivanov, A. Yu. Bykov, et al., N-Borylated Hydroxylamines [B12H11NH2OH]– as a Novel Type of Substituted Derivative of the closo-Dodecaborate Anion, Russ. J. Inorg. Chem. (2020) https://link.springer.com/article/10.1134/S0036023620060133
5458 Bo Xie, Qingqing Wang, Xinggui Long, et al., Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation, J. Wuhan. Univ. Technol., 35, 501 (2020) https://link.springer.com/article/10.1007/s11595-020-2285-6
5459 Hao Yu, Jiayi Li, Guang Liu, et al., DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses, Nucleic. Acids. Res. (2020) https://academic.oup.com/nar/article/doi/10.1093/nar/gkaa574/5867426
5460 Xiaoling Hu, Xingang Jia, Kehe Su, Xuefan Gu, Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids, Open Chem. (2020) https://www.degruyter.com/view/journals/chem/18/1/article-p576.xml
5461 Ming Lin, Xianwei Hu, Jiangyu Yu, et al., Morphology of alumina in NaF-AlF3 systems determined by Raman spectroscopy and quantum mechanical calculations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220318183
5462 Xiyuan Sun, Jiguang Du, Liang Zhao, Gang Jiang, et al., Water dissociation and H migration on metal decorated B40: A density functional theory (DFT) study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220317475
5463 Tao Wang, Zhubin Hu, Xiancheng Nie, et al., A General Design Principle for Aggregation-Induced Room-Temperature Phosphorescence via An sp3-Linked Donor-Acceptor Structure, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/A_General_Design_Principle_for_Aggregation-Induced_Room-Temperature_Phosphorescence_via_An_sp3-Linked_Donor-Acceptor_Structure/12599951
5464 Saira Sajjad, Akhtar Ali, Tariq Mahmood, Khurshid Ayub, Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study, J. Mol. Graph. Model., 100, 107668 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320304575
5465 Afifa Farhat, Rasheed Ahmad Khera, Saleem Iqbal, Javed Iqbal, Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications, Opt. Mater., 107, 110154 (2020) https://www.sciencedirect.com/science/article/pii/S0925346720304973
5466 Yao-Dong Song, Qian-Ting Wang, Qiang Ni, Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule, J. Mol. Model., 26, 201 (2020) https://link.springer.com/article/10.1007/s00894-020-04450-0
5467 Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D.Esrafili, Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach, Polyhedron (2020) https://www.sciencedirect.com/science/article/pii/S0277538720303569
5468 Shiyang Wang, Boping Liu, Yulong Jin, Why could the CrOx/SiO2 and VOx/SiO2 catalysts show so different behaviors in ethylene polymerization? A theoretical approach, Mol. Catal., 493, 111090 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120303539
5469 Yao Yao, Yuan Zhang, Xiang Li, Yong-Qing Qiu, The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anions, J. Mol. Graph. Model., 100, 107652 (2020) https://www.sciencedirect.com/science/article/pii/S1093326320304411
5470 Lan Yi, Jie Feng, Antony Rajendran, Wen-Ying Li, Minimizing aromatics entrainment in dephenolization of coal-based liquids by deep eutectic solvents, Chem. Eng. Sci. X (2020) https://www.sciencedirect.com/science/article/pii/S2590140020300162
5471 Jie Liu, Jianzhong Fan, Kai Zhang, et al., Perspective for Aggregation-Induced Delayed Fluorescence Mechanism：A QM/MM Study, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/aba2d9/meta
5472 Guoliang Dai, Jiahui Liu, Fe-quaterpyridine complex: a comprehensive DFT study on the mechanism of CO2-to-CO conversion, J. Mater. Sci. (2020) https://link.springer.com/article/10.1007/s10853-020-05011-9
5473 Han Li, Linfan Shi, Chao Li, et al., Metal-Organic Framework Based on α-cyclodextrin Gives High Ethylene Gas Adsorption Capacity and Storage Stability, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c08594
5474 Abdullah S.Khazaal, Michael Springborg, Chencheng Fan, Kai Huwig, Optimizing Small Conjugated Molecules for Solar-Cell Applications Using an Inverse-Design Method, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320304435
5475 Yao Yao, Jin-Ting Ye, Xiang Li, et al., Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study, J. Theoret. Comput. Chem. (2020) https://www.worldscientific.com/doi/abs/10.1142/S0219633620500170
5476 Dianyong Tang, Yafei Luo, Zheng Huang, et al., Phosphine Ligands-coated Cu Nanoparticle Catalyzed Selective Semihydrogenation of Alkynes: Electronic or Hindrance Effects of Ligand? Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02303e
5477 Zi-Liang Li, Linsen Zhou, Yue-Han Wei, et al., Highly Efficient, Reversible and Selective Absorption of SO2 in 1-Ethyl-3-Methylimidazolium Chloride Plus Imidazole Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c01451
5478 Jian Zhang, Yan Yang, Zhenrong Sun, Xue-Bin Wang, Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02892d
5479 Morgane Vacher, Kristjan Kunnus, Mickaël G. Delcey, Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics, Structural Dynamics, 7, 044102 (2020) https://aca.scitation.org/doi/full/10.1063/4.0000022
5480 Linshuo Wang, Kunjie Li, Yumin Liu, et al., Computational study on the control of electron excitation properties of triphenylamine sensitized dye, Hebei Univ. Sci. Technol. (2020) http://xuebao.hebust.edu.cn/hbkjdx/ch/reader/view_abstract.aspx?file_no=b202003007&flag=1
5481 A.V. Belyakov, A.A.Oskorbin, V.A.Losev, et al., The equilibrium molecular structure of 3-methyl-4-nitro- and 4-methyl-3-nitrofuroxans by gas-phase electron diffraction and coupled cluster calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020311819
5482 Mengyao Hao, Weijie Chi, Chao Wang, et al., Molecular Origins of Photoinduced Backward Intramolecular Charge Transfer (BICT), J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04218
5483 Steve Scheiner, The Ditetrel Bond: Noncovalent Bond between Neutral Tetrel Atoms, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03068f
5484 Antonio A. García-Valdivia, Francisco Javier Romero, Javier Cepeda, Rational Design of an unusual 2D-MOF based on Cu(I) and 4-hydroxypyrimidine-5-carbonitrile as Linker with Conductive Capabilities: A Theoretical Approach based on High-Pressure XRD, Chem. Commun. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC03564E
5485 P. Manjusha, Johanan Christian Prasana, S.Muthu, B. Fathima Rizwana, Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole : an antiprotozoal agent, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120302735
5486 N Suma, D. Aruldhas, I.Hubert Joe, et al., Spectroscopic and molecular structure investigation of Propachlor Herbicide: A combined experimental and theoretical study, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020311911?via%3Dihub
5487 Wenbang Yang, Li Zhang, Dengmengfei Xiao, et al., A diradical based on odd-electron σ-bonds, Nat. Commun., 11, 3441 (2020) https://www.nature.com/articles/s41467-020-17303-4
5488 Paridhi Sanchora, Deepak Kumar Pandey, Hardik L Kagdada, et al., Impact of Alkyl Chain Length and Water on the Structure and Properties of 1-alkyl-3-methylimidazolium Chloride Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01686a
5489 Yanfei Yan, Xu Zhou, Sirui Feng, et al., DC electricity generation from dynamic polarized water-semiconductor interface, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2007/2007.04556.pdf
5490 Said Tighadouini, Smaail Radi, Mohamed El Massaoudi, et al., Efficient and Environmentally Friendly Adsorbent Based on β-Ketoenol-Pyrazole-Thiophene for Heavy-Metal Ion Removal from Aquatic Medium: A Combined Experimental and Theoretical Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01616
5491 Qiaojue Liu, Jun Liu, Shishan Wang, Jian Guo, Molecular Property Analysis of Vegetable Insulating Oil Based on Quantum Chemical Calculation, IEEE Xplore (2020) https://ieeexplore.ieee.org/abstract/document/9136280
5492 Xie Liu, Peng Chen, Chengli Fan, Influence of hydrogen bond strength between functional groups of organic pollutant and water molecules on ice impurity during suspension crystallization, Chin. J. Environ. Eng. (2020) http://www.cjee.ac.cn/article/id/5ef6a1b4c59bc33d07afc0db
5493 Jan-Erik Siewert, André Schumann, Malte Fischer, Terphenyl(bisamino)phosphines: Electron-rich Ligands for Gold-Catalysis, ChemRxiv (2020) https://chemrxiv.org/articles/Terphenyl_bisamino_phosphines_Electron-rich_Ligands_for_Gold-Catalysis/12624965/1
5494 Xiao-Zheng Su, Jian-Wei Tang, Kun Hu, et al., Natural Products and Bioprospecting (2020) https://link.springer.com/article/10.1007/s13659-020-00248-y
5495 Lianjun Hu, Guofeng Pan, Hao Wang, et al., The synergistic inhibitory effect and density functional theory study of 2,2’-[[(Methyl-1H-benzotriazol-1-yl)methyl]imino]bisethanol and potassium oleate on copper in H2O2 based alkaline slurries, Coll. Surf. A, 603, 125275 (2020) https://www.sciencedirect.com/science/article/pii/S0927775720308682
5496 Lakhya Jyoti Mazumder, Ankur Kanti Guha, Pankaz K. Sharma, A physiological examination of the antioxidant ability of super tocopherol derivatives, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01585-x
5497 R. R. Aysin, L. A. Leites, S. S. Bukalov, Aromaticity of 1-Heterocyclopropenes Containing an Atom of Group 14 or 4, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00351
5498 Sima Sedighi, Mohammad T. Baei, Masoud Javan, et al., Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations, Surf. Interf. Anal. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/sia.6861
5499 Natalia Tarasova, Efrem Krivoborodov, Anna Egorova, et al., Reaction of 1,3-dimethylimidazolium dimethylphosphate with elemental sulfur, Pure Appl. Chem. (2020) https://www.degruyter.com/view/journals/pac/ahead-of-print/article-10.1515-pac-2019-1211/article-10.1515-pac-2019-1211.xml
5500 Haitao Liu, Haibin Cao, Xiuhua Cui, et al., The geometry, electronic and magnetic properties of VLi n (n = 2–13) clusters using the first-principles and PSO method, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1791990
5501 Ramu Gautam, Narendra Kumar, Joan G. Lynam, Theoretical and experimental study of choline chloride-carboxylic acid deep eutectic solvents and their hydrogen bonds, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020311741
5502 Z Yazdanpanahfard, M Oftadeh, S Fahkraee, Ultrafast Luminescence Decay in Rhenium (I) Complexes with Imidazo [4, 5-f]-1, 10-Phenanthroline Ligands: TDDFT Method, Phys. Chem. Res. (2020) http://www.physchemres.org/article_110436_46b4034edf2ed923c80ae8c046efc1d9.pdf
5503 Zhiruo Zhou, Zhurui Shen, Zhihui Cheng, et al., Mechanistic insights for efficient inactivation of antibiotic resistance genes: a synergistic interfacial adsorption and photocatalytic-oxidation process, Sci. Bull. (2020) https://www.sciencedirect.com/science/article/pii/S2095927320304722
5504 Yihan Tang, Jiawei Xu, Jiaxin Wang, et al., Organic Chemistry Related Question Analyses for the 33th Jiangsu Chemistry Olympiad Selection Contest, Univ. Chem. (2020) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202005042
5505 Nuha Wazzan, Ahmad Irfan, Promising architectures modifying the D-π-A architecture of 2,3-dipentyldithieno[3,2-f:2′,3′-h]quinoxaline-based dye as efficient sensitizers in dye-sensitized solar cells: A DFT study, Mat. Sci. Semicon. Proc. (2020) https://www.sciencedirect.com/science/article/pii/S1369800120311951
5506 Bing Liu, Yongzhong Jia, Yan Jing, et al., Lithium isotope effect in extraction of lithium chloride by 4-Aminobenzo-15-crown-5 in water-anisole ionic liquid double solvent system, J. Radioanal. Nucl. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07275-6
5507 Wenhua Qiao, Guoqiang Duan, Jingang Wang, et al., Photoinduced Charge Transfer in Push/Pull Systems of Two-Photon Absorption, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01482
5508 Ángel M. Fernández-Fernández, Manuel M. Piñeiro, Martín Pérez-Rodríguez, Computational simulation of fluorinated methane derivatives in type I clathrate hydrate, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220331676
5509 Xinghui Jin, Menghui Xiao, Jianhua Zhou, Bingcheng Hu, 1,2,5-Oxadiazole-1,2,3,4-Tetrazole Based High Energy Materials: Molecule Design and Screen, Beilstein Archives (2020) https://www.beilstein-journals.org/xiv/download/pdf/202080-pdf
5510 Guangguo Wang, Yongquan Zhou, He Lin, et al., Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory, Pure Appl. Chem. (2020) https://www.degruyter.com/view/journals/pac/ahead-of-print/article-10.1515-pac-2020-0402/article-10.1515-pac-2020-0402.xml
5511 Hossein Roohi, Ahmad Facehi, Katereh Ghauri, Adsorption of cytarabine and gemcitabine anticancer drugs on the BNNT surface: DFT and GD3-DFT approaches, Adsorption (2020) https://link.springer.com/article/10.1007/s10450-020-00247-y
5512 Ashita Ohri, Preethi P. Seelam, Purshotam Sharma, A quantum chemical view of the interaction of RNA nucleobases and base pairs with the side chains of polar amino acids, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/abs/10.1080/07391102.2020.1787225
5513 Lilian Tatiane Ferreira de Melo Camargo, Roberta Signini, Allane Catharina Carvalhaes Rodrigues, et al., Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c03821
5514 Guangxia Li, Lingpeng Meng, Huaiyu Zhang, et al., Electronic Structure of Triangular M3 (M=B, Al, Ga): Nonclassical Three-center Two-Electron π Bond and σ Delocalization, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02594a
5515 Xia Yin, Chaochen Du, Zhiping Du, et al., Measurement, modelling and molecular dynamics analysis for isobaric vapour-liquid equilibria of binary or ternary system (diethylamine, ethyl acetate, triethylamine), J. Chem. Thermodyn. (2020) https://www.sciencedirect.com/science/article/pii/S0021961420305139
5516 Özlem Savaş Pekdur, Sema Öztürk Yıdırım, Zeki Büyükmumcu, Synthesis and Thermal Properties of Magnetite Nano Structures and DFT Analysis of Fe3O4 Cluster as Its Smallest Representative Unit, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312205
5517 Huanxin Li, Chenjie Song, Li Xu, Guoji Liu, Intermolecular Interactions in 1,6-Diaminohexane + Water Mixtures at 293.15 to 333.15 K, Russ. J. Phys. Chem. A, 94, 1356 (2020) https://link.springer.com/article/10.1134/S0036024420070195
5518 Yueyue Shao, Zhen Wei, Luis Martin Mejia Mendoza, et al., First-principles screening and design of C275-based organic dyes for highly efficient dye-sensitized solar cells, Solar Energy, 207, 759 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X20307258
5519 Shan-Shan Sun, Junhong Pang, Shaofei Ni, et al., Insight into Intermolecular Charge Transfer Determined by Two Packing Modes Cocrystals, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04471
5520 Driss Fadili, Si Mohamed Bouzzine, Mohamed Hamidi, Effects of adding cyanovinyl moiety on the photovoltaic DSSCs phosphonic acid based cells, J. Comput. Elect. (2020) https://link.springer.com/article/10.1007/s10825-020-01546-x
5521 Weiyan Qi, Yonghong Li, Zhiyuan Liu, et al., Decomposition mechanism of thiophene compounds in heavy oil under supercritical water, Chem. Eng. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S000925092030511X
5522 Fuli Zhang, Huiqing Guo, Ying Liu, Theoretical study on the desulfurization mechanisms of thiophene and benzothiophene under inert and oxidative atmospheres, Fuel, 280, 118683 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120316793
5523 Xiuxia Zhang, Huixi Wu, Miao Xie, et al., A thorough theoretical exploration of the effect mechanism of Fe on HCN heterogeneous formation from nitrogen-containing char, Fuel, 280, 118662 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120316586
5524 Xuejing Kang, Zuopeng Lv, Zhongbing Chen, Yongsheng Zhao, Prediction of ammonia absorption in ionic liquids based on extreme learning machine modelling and a novel molecular descriptor SEP, Environ. Res. (2020) https://www.sciencedirect.com/science/article/pii/S001393512030846X
5525 Qiqi Shi, Heqin Guo, Congbiao Chen, et al., An efficient Brønsted acidic polymer resin for the carbonylation of formaldehyde to glycolic acid, React. Kin. Mech. Catal. (2020) https://link.springer.com/article/10.1007/s11144-020-01819-3
5526 Tingting Zhu, ZeZhi Chen, Huijuan Gong, Seeded-growth preparation of high-performance Ni/MgAl2O4 catalysts for tar steam reforming, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01468k
5527 Nan Lu, Xiaozheng Lan, Chengxia Miao, Ping Qian, Theoretical investigation on transformation of Cr(II ) to Cr(V) complexes bearing tetra‐N‐heterocyclic carbene and group transfer reactivity, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26340
5528 Ruinian Xu, Chengna Dai, Mingli Mu, et al., Highly efficient capture of odorous sulfur-based VOCs by ionic liquids, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S030438942031493X
5529 Chaoyue Zhao, Xianming Zhang, Ziting He, et al., Demystifying the mechanism of NMP ligands in promoting Cu-catalyzed acetylene hydrochlorination: Insights from density functional theory study, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qi/d0qi00694g
5530 Mhamad Chrayteh, Thérèse R. Huet, Pascal Drean, Gas-phase Hydration of Perillaldehyde Investigated by Microwave Spectroscopy Assisted by Computational Chemistry, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c04097
5531 Jiaoyi Ning, Yanan Zhu, Zhao Hu, et al., Gaining Insight into the Effect of Organic Interface Layer on Suppressing Ion Migration Induced Interfacial Degradation in Perovskite Solar Cells, Adv. Funct. Mater. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202000837
5532 Elena A. Chulanova, Ekaterina A. Radiush, Inna K. Shundrina, et al., Lewis Ambiphilicity of 1,2,5-Chalcogenadiazoles for Crystal Engineering: Complexes with Crown Ethers, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00536
5533 Lai Lyu, Kanglan Deng, Junrong Liang, et al., Interaction of surface electron distribution-polarized Fe/polyimide hybrid nanosheets with organic pollutants driving sustainable Fenton-like process, Mater. Adv. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/MA/D0MA00374C
5534 Yifan Jiang, Shuai Huang, Zhigang Lei, Ruinian Xu, Removal of Methyl Ethyl Ketone and Sec-butanol from Hydrogen by Absorption with Ionic Liquids, Ind. Eng. Chem. Res. (2020) DOI: 10.1021/acs.iecr.0c02208
5535 Haodan Yu, Bing Yang, Michael Gatheru Waigi, et al., The effects of functional groups on the sorption of naphthalene on microplastics, Chemosphere, 261, 127592 (2020) DOI: 10.1016/j.chemosphere.2020.127592
5536 Shuai Niu, Hong-Xue Cai, Hong-Bo Zhao, et al., Redox and structural properties of accessible actinide(II) metallocalixarenes (Ac to Pu): a relativistic DFT study, RSC Adv., 2020, 10 (26880) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05365a
5537 Lixia Li, Juanhua Kong, Huimin Zhang, et al., Selective aerobic oxidative cleavage of lignin C-C bonds over novel hierarchical Ce-Cu/MFI nanosheets, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/pii/S092633732030758X
5538 Luis R. Domingo, Nivedita Acharjee, Unveiling the high reactivity of strained dibenzocyclooctyne in [3 + 2] cycloaddition reactions with diazoalkanes through the molecular electron density theory, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4100
5539 Siddheshwar Chopra, Tian Lu, A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster, Theor. Chem. Acc., 139, 136 (2020) https://link.springer.com/article/10.1007%2Fs00214-020-02647-3
5540 Manas Ghara, Pratim Kumar Chattaraj, Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.00616/full?utm_source=F-CBF_601&utm_medium=EMLX&utm_campaign=PRD_IMCBF_202007
5541 Wenqin Li, Junhua Chen, Yugao Xu, Unveiling the structural and energetic properties of thiazole-water complex by microwave spectroscopy and theoretical calculations, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306995
5542 Guojun Guo, Bing Li, Haiming Huang, et al., Radical-based advanced oxidation for trichlorfon degradation and phosphorus recovery: Process feasibility and reaction mechanism, J. Clean. Prod., 275, 122706 (2020) https://www.sciencedirect.com/science/article/pii/S0959652620327530
5543 Bingya Chen, Chenyang Zhang, Yanmei Zhao, et al., Interpreting Main Features of the Differential Absorbance Spectra of Chlorinated Natural Organic Matter: Comparison of the Experimental and Theoretical Spectra of Model Compounds, Water Res. (2020) https://www.sciencedirect.com/science/article/pii/S0043135420307430
5544 Longjiang Gao, Haiyang Liu, A Study of the Excited-State Charge Transfer of Corrole-Phenothiazine Dyads Based on the Density Functional Theory, J. South China Normal Univ., 52, 29 (2020) http://journal-n.scnu.edu.cn/cn/article/doi/10.6054/j.jscnun.2020040
5545 Jianuo Fan, Mengtao Sun, Optical properties of kalihinol derivatives in TPA, ECD and ROA, Chem. Phys. Lett., 755, 137796 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420307119
5546 Jialin Ma, Mengtao Sun, Photo-physical properties of vinigrol revealed by two-photon absorption, electronic circular dichroism, Raman spectroscopy and Raman optical activity, Chem. Phys. Lett., 755, 137798 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420307132
5547 Lei Xie, Huijun Jiang, Donglin Li, et al., Selectively Scissoring Hydrogen-Bonded Cytosine Dimer Structures Catalyzed by Water Molecules, ACS Nano (2020) https://pubs.acs.org/doi/abs/10.1021/acsnano.0c05227
5548 Jayze da Cunha Xavier, Francisco Wagner Queiroz Almeida-Neto, Priscila Teixeira da Silva, Structural characterization, electronic properties, and anxiolytic-like effect in adult zebrafish (Danio rerio) of cinnamaldehyde chalcone, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312783
5549 Oumeria Kourat, Ahmed Djafri, Nadia Benhalima, Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312722
5550 Xiaoyang Zhao, Jing Tang, Wei Liu, et al., The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid, J. South China Normal Univ., 52, 35 (2020) http://journal-n.scnu.edu.cn/cn/article/doi/10.6054/j.jscnun.2020041
5551 Lifeng Jia, Yufang Liu, The effects of electron-withdrawing and electron-donating groups on the photophysical properties and ESIPT of salicylideneaniline, Spectrochim. Acta A, 242, 118719 (2020) https://www.sciencedirect.com/science/article/pii/S1386142520306983
5552 Luis A. J. Rodríguez-Blanco, Raúl Ocampo-Pérez, Cesar F. A. Gómez-Durán, et al., Removal of sulfamethoxazole, sulfadiazine, and sulfamethazine by UV radiation and HO• and SO4•− radicals using a response surface model and DFT calculations, Environ. Sci. Pollut. Res. (2020) https://link.springer.com/article/10.1007/s11356-020-10071-0
5553 Gang Wang, Yazhen Li, Tingting Song, et al., Fluorescence Toggling Mechanism of Photochromic Phenylhydrazones: N-N Single Bond Rotation-Assisting E/Z Photoisomerization Differs from Imine, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c03525
5554 Lei Cai, Fei Yang, Yafeng Xu, et al., Dual Functionalization of Electron Transport Layer via Tailoring Molecular Structure for High Performance Perovskite Light Emitting Diodes, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c09642
5555 Shishi Feng, Yu-Chen Wang, Yaling Ke, et al., Effect of charge-transfer states on the vibrationally resolved absorption spectra and exciton dynamics in ZnPc aggregates: Simulations from a non-Makovian stochastic Schrödinger equation, J. Chem. Phys. 153, 034116 (2020) https://aip.scitation.org/doi/full/10.1063/5.0013935
5556 Mei Ni, Hua Fang, Modulating excited‐state intramolecular proton transfer of 2‐(5‐(4‐carboxyphenyl)‐2‐hydroxyphenyl)benzothiazole depending on substituents: A DFT/TD‐DFT study, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4109
5557 Maryam Derakhshandeh, Majid Monajjemi, NANO DRUG DELIVERER FOR AMPICILLIN, CLAVULANIC ACID, IMIPENEM, PENICILLIN G AND TICARCILLIN, Nexo Revista Científica, 33, 121 (2020) https://www.camjol.info/index.php/NEXO/article/view/10052
5558 Dhrubajyoti Majumdar, Dhiraj Das, Sudip Nag, et al., A rare hetero-bimetallic Zn(II)/Ca(II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602031276X
5559 Xiu-xia ZHANG, Xiao-xue LÜ, Hui-xiWU, et al., Microscopic mechanism for effect of sodium on NO heterogeneous reduction by char, J. Fuel Chem. Technol., 48, 663 (2020) https://www.sciencedirect.com/science/article/pii/S1872581320300505
5560 Lijun Geng, Hanyu Zhang, Haiming Wu, et al., The Ionization and Dissociation of Benzene and Aniline under Deep Ultraviolet Laser Irradiation, Chin. J. Chem. Phys. (2020) http://cjcp.ustc.edu.cn/hxwlxb_cn/ch/reader/view_abstract.aspx?file_no=202006080000001&flag=2
5561 Xiufang Hou, Yuxin Ren, Feng Fu, Xin Tian, Doping atom to tune electronic characteristics and adsorption of cyclo[18] carbons: A theoretical study, Comput. Theor. Chem., 1187, 112922 (2020) https://www.sciencedirect.com/science/article/pii/S2210271X2030222X?via%3Dihub
5562 Aohan Hu, Samantha N. MacMillan, Justin J. Wilson, Macrocyclic Ligands with an Unprecedented Size-Selectivity Pattern for the Lanthanide Ions, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c05217
5563 Maksym Fizer, Mikhailo Slivka, Nataliya Korol, Oksana Fizer, Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020312977
5564 Zongcheng Miao, Junmei Li, Guoliang Fan, Luan Yi, THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS, Quím. Nova, 43, (2020) https://www.scielo.br/scielo.php?pid=S0100-40422020000600765&script=sci_arttext
5565 Anjali Maan, Ramling S. Mathpati, Vikas D. Ghule, Energetic Triazolo‐Triazolo‐Furazano‐Pyrazines: A Promising Fused Tetracycle Building Block with Diversified Functionalities and Properties, ChemistrySelect (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202002440
5566 Nadia Bouroumane, Morad Lamsayah, Rachid Touzani, et al., 1-Hydroxymethyl-3,5-dimethylpyrazole: Coordination with Ba (II), Hg (II) and DFT studies, Materials Today Proceedings (2020) https://www.sciencedirect.com/science/article/pii/S2214785320349233
5567 Shuai Zhang, Hongli Liu, Xianggao Li, Shirong Wang, Enhancing the efficiency of green perovskite-QDs-based light-emitting devices by controlling interfacial defects with diamine molecules, Chem. Eng. J., 403, 126339 (2020) https://www.sciencedirect.com/science/article/pii/S1385894720324670
5568 Zhen Chen, Yunguo Liu, Shuzhen Liao, et al., Treatment of adsorption of dioxane by using SiCNT toward efficient remediation of refractory organic contaminants from wastewater: DFT and DFTB-MD simulations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220312770
5569 Yuanting Weng, Jelle Vekeman, Hailong Zhang, et al., Unravelling Phosphate Adsorption on Hydrous Ferric Oxide Surfaces at the Molecular Level, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S0045653520319718
5570 V.S.Anithaa, R.Shankar, S.Vijayakumar, Structural and electronic properties of graphene and its derivatives physisorbed by ionic liquids, Diamond Relat. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0925963520305586
5571 Xiaoyun Liu, Dan Feng, Mingyue Zheng, et al., Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins, Drug Metab. Pharmacok. (2020) https://www.sciencedirect.com/science/article/pii/S1347436720303992
5572 Xi-Yan Dong, Yubing Si, Jin-Sen Yang, et al., Ligand engineering to achieve enhanced ratiometric oxygen sensing in a silver cluster-based metal-organic framework, Nature Commun., 11, 3678 (2020) https://www.nature.com/articles/s41467-020-17200-w
5573 Markus Rohdenburg, Zheng Yang, Pei Su, et al., Properties of gaseous closo-[B6X6]2‒ dianions (X = Cl, Br, I), Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP02581J
5574 Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortes-Arriagada, Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Theoretical_Description_of_the_Physical_chemical_Contributions_Determining_the_Stability_of_Transition-Metal_Doped_Phosphorene_Nanosheets/12686012
5575 Mikhail Miroshnikov, Hsin Wang, Naresh Kumar Thangavel, et al., Nature-Inspired Purpurin Polymer for Li-ion Batteries: Mechanistic Insights into Energy Storage via Solid-State NMR and Computational Approach, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04642
5576 Gholamreza Ghane Shalmani, Reza Ghiasi, Azam Marjani, Substituent effects on the structure and properties of (para-C5H4X)Ir(PH3)3 complexes in the ground state (S0) and first singlet excited state (S1): DFT and TD-DFT investigations, J. Chem. Res. (2020) https://journals.sagepub.com/doi/abs/10.1177/1747519820942864
5577 Rui Wang, Qing Yu Meng, Yi Lei Wang, Juan Qiao, How to make fragile bonds no longer fragile towards electrons for robust organic optoelectronic materials, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/How_to_Make_Fragile_Bonds_no_Longer_Fragile_Towards_Electrons_for_Robust_Organic_Optoelectronic_Materials/12698084
5578 Jun Zhang, Eric Baxter, Manh-Thuong Nguyen, Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 – 9): Implications for Electrochemical Separations, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c01671
5579 Marwa Ben Manaa, Noureddine Issaoui, Youssef O. Al-Ghamdi, et al., A microscopic and macroscopic investigation of the adsorption of N719 dye on ZnO nanopowders (ZNP) and ZnO nanorods (ZNR) for dye sensitized solar cells using statistical physics treatment and DFT simulation, RSC Adv., 10, 27615 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra03581e
5580 Changyong Cai, Yani Wang, Yongjian Yi, et al., Ionic liquids simultaneously used as accelerants, stabilizers and extractants for improving the cannabidiol extraction from industrial hemp, Indust. Crops Prod., 155, 112796 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926669020307135?via%3Dihub
5581 Huazhe Wang, Wanqian Guo, Banghai Liu, et al., Sludge-derived biochar as efficient persulfate activators: Sulfurization-induced electronic structure modulation and disparate nonradical mechanisms, Appl. Catal. B, 279, 119361 (2020) https://www.sciencedirect.com/science/article/pii/S0926337320307761
5582 S.G. Mohammed Hussain, R. Kumar, M. Mohamed Naseer Ali, V.Kannappan, Steric effect in the formation of hydrogen bonded complexes of isopropylamine with alicyclic ethers by ultrasonic and DFT approach, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220336539
5583 Mohd Shavez, Aditya N. Panda, Effects of π-bridge units on the properties of donor-π-acceptor type benzodithiophene-thienothiophene based polymers for organic solar cells, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420307259
5584 Vinnarasi Saravanan, Akilan Rajamani, Mohanapriya Subramani, Shankar Ramasamy, Exploring Two-Dimensional Graphene and Boron-Nitride as Potential Nanocarriers for Cytarabine and Clofarabine Anti-Cancer Drugs, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120304552
5585 Wangqiang Shen, Ziqi Hu, Pengwei Yu, et al., Experimental and Theoretical Study of LuNC@C76,82 Revealing a Cage-cluster Selection Rule, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qi/d0qi00781a
5586 Zhang Ying, Naren Gerile1, Hua Er, et al., Structure, Bonding and Spectroscopic characterization of Yttrium (III) Octanoyl-aminocarboxylates Complexes: A DFT Study, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313454
5587 Natalia Rojas-Valencia, Francisco Núñez-Zarur, The origin of the high reactivity of triazolinediones (TADs) in Diels-Alder reactions from a theoretical perspective, Tetrahedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0040402020306311
5588 Nazia Siddiqui, Saleem Javed, Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by DFT/TD-DFT with different solvents and molecular docking studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313442
5589 Maeve A. Kavanagh, Joshua K. G. Karlsson, Jonathan D. Colburn, et al., A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation, PNAS (2020) https://www.pnas.org/content/early/2020/07/29/1922158117
5590 Lihe Zhao, Xu He, Yibing Huang, et al., A novel near-infrared fluorescent probe for intracellular detection of cysteine, Anal. Bioanal. Chem. (2020) https://link.springer.com/article/10.1007/s00216-020-02853-9
5591 Chen Guo, Chong Wang, Li center clusters MLi4+ (M = C, Si, Ge) for dihydrogen storage, Int. J. Hyd. Energ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S036031992032317X
5592 Mahtab Nabavi, Mohammad Reza Housaindokht, Mohammad Reza Bozorgmehr, Abbas Sadeghi, Self-association process of tetracycline antibiotic in different aqueous solutions: a joint experimental study and molecular dynamics simulation, J. Iran. Chem. Soc. (2020) https://link.springer.com/article/10.1007/s13738-020-01977-0
5593 Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Ibon Alkorta, The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01590-0
5594 Xueli Mu, Xuhan Ge, Xinyu Zhong, et al., Mechanistic insight into the rhodium-catalyzed, P-directed selective C7 arylation of indoles: a DFT study, Mol. Catal., 495, 111147 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120304107
5595 Yi-Ching Chu, Tzu-Jen Lin, Yan-Ru Lin, et al., Influence of P,S,O-Doping on g-C3N4 for Hydrogel Formation and Photocatalysis: An Experimental and Theoretical Study, Carbon (2020) https://www.sciencedirect.com/science/article/pii/S0008622320307132
5596 Raza ullah shahBacha, Hong-Xue Cai, Jian-Qiang Wang, Qing-Jiang Pan, Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study, Int. J. Hyd. Energ. (2020) https://www.sciencedirect.com/science/article/pii/S0360319920323090
5597 Lin-Song Cui, Alexander J. Gillett, Shou-Feng Zhang, et al., Fast spin-flip enables efficient and stable organic electroluminescence from charge-transfer states, Nat. Photonics (2020) https://www.nature.com/articles/s41566-020-0668-z
5598 Chunhua Tian, Yitong Zhang, Xijiao Mu, et al., Optical Physics on Chiral Brominated Azapirones: Bromophilone A and B, Spectrochim. Acta. A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520307599
5599 Chunlin Xu, Xiaoping Xu, Shaohui Zheng, On the relations between backbone thiophene functionalization and charge carrier mobility of A-D-A type of small molecules, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj02199g
5600 Jie Kong, Wei Zhang, Yuanyuan Guo, et al., Comprehensive Photophyscial Properties of Thiophene/Phenylene Co-Oligomer Investigated by Theoretical and Experimental Studies, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c06311
5601 David Ignacio Ramirez-Palma, Fernando Cortes-Guzman, From Linnett-Gillespie Model to the Polarization of the Spin Valence Shells of Metals in Complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02064h
5602 Alvi Muhammad Rouf, Chenshu Dai, Shicheng Dong, Jun Zhu, Screening Borane Species for Dinitrogen Activation, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01754
5603 C. Sivakumar, V. Balachandran, B. Narayana, et al., Molecular spectroscopic investigation, quantum chemical, molecular docking and biological evaluation of 2-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-5-[4-(propan-2-yl) phenyl-3, 5-dihydro-1H-pyrazole-yl] ethanone, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020313338
5604 Sheng-Yi Yang, Qi-Sheng Tian, You-Jun Yu, et al., Sky-Blue Thermally Activated Delayed Fluorescence with Intramolecular Spatial Charge Transfer Based on a Dibenzothiophene Sulfone Emitter, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01200
5605 Bing Wang, Guo-Yi Cui, Bing-Bing Zhang, et al., Novel axial substituted subphthalocyanine and its TiO2 photocatalyst for degradation of organic water pollutant under visible light, Opt Mater., 109, 110202 (2020) https://www.sciencedirect.com/science/article/pii/S0925346720305450
5606 Mojdeh Rafizadeh, ShahiSotoodeh Bagheri, The effect of metal alkali cations on the properties of hydrogen bonds in tautomeric forms of adenine – guanine mismatch, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320304940
5607 Xiao-Juan Lu, Cai-Rong Zhang, Ji-Jun Gong, et al., Optoelectronic properties of diathiafulvalene- functionalized diketopyrrolopyrrole-fullerene molecular dyad, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520307460
5608 Yang Liu, Yuangang Xu, Feng Yang, et al., Achieving good molecular stability in nitrogen-rich salts based on polyamino substituted furazan-triazole, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00795
5609 Wanrun Jiang, Rui Wang, Xueguang Ren, et al., Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/abab6d/meta
5610 Min Tan, Tao Li, Bo Shang, Henan Cui, Quantum chemical prediction of the spectroscopic properties and ionic composition of the molten NaF-AlF3 salts, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220333523
5611 Abir Sagaama, Noureddine Issaoui, Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid, Comput. Biol. Chem., 88, 107348 (2020) https://www.sciencedirect.com/science/article/pii/S147692712030493X?via%3Dihub
5612 Stefano Borocci, Felice Grandinetti, Francesca Nunzi, Nico Sanna, Classifying the chemical bonds involving the noble-gas atoms, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj01927e
5613 Chunrui Wanga, Junfeng Shaoa, Fei Chena, Xiaowei Sheng, Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory, RSC Adv., 10, 28066 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra01612h
5614 Qungui Wang, Zhaoyi Zeng, Yuanzuo Li, Xiangrong Chen, Efficient strategies for improving the performance of EDOT derivatives and TPA derivatives-based hole transport materials for perovskite solar cells, Solar Energy, 208, 10 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X20307313
5615 Junkui Wei, Bowen Li, Ximeng Chen, Elastic electron scattering from A@Cn (A=Ca, Mg, n=60, 20), J. Phys. B. (2020) https://iopscience.iop.org/article/10.1088/1361-6455/aba9e1/meta
5616 Yaping Quan, Yanying Zhao, Density Functional Theoretical Study on the Electronic Structure of Rh2O7+ with Low Oxidation States, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01321
5617 Sadegh Kaviani, Mohammad Izadyar, Mohammad Khavani, Mohammad Reza Housaindokht, A combined molecular dynamic and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220307571
5618 Yue-Hong Yin, Qian Wang, The electric fields enhance the non-covalent intermolecular interaction between H2 and (MgO)3, Chem. Phys., 539, 110925 (2020) https://www.sciencedirect.com/science/article/pii/S030101042030104X
5619 Rumyana Yankova, Aneliya Kostadinova, Lachezar Radev, DFT CALCULATIONS, CHARACTERIZATION AND IN VITRO CYTOTOXICITY OF PLATINUM(II) COMPLEX OF 3-AMINO-1,2,4-TRIAZOLE, J. Chem. Technol. Metallurgy, 55, 965 (2020) https://dl.uctm.edu/journal/node/j2020-5/7_19-240_p965-978.pdf
5620 Zhe‐Peng Deng, Da‐Gang Zhou, Mechanisms of Csp2–H functionalization of aldehydes with triplet O2 catalyzed by NHPI: A density functional theory investigation, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4112
5621 Mingxia Li, Qiujun Lu, Meiling Liu, et al., Photo-induced charge separation via double electron transfer mechanism in nitrogen vacancies g-C3N5/BiOBr for the photoelectrochemical nitrogen reduction, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c11894
5622 Rajamani Akilan, Saravanan Vinnarasi, Subramani Mohanapriya & Ramasamy Shankar, Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01578-w
5623 Yan Liu, Siyi Jiang, Qiang Shi, et al., Kinetics investigation on the pyrolysis of isobutyric anhydride and isobutyric acid, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c02434
5624 Saied M. Soliman, Ayman El‐Faham, Sobhy E. El Silk, Novel one‐dimensional polymeric Cu(II) complexes via Cu(II)‐assisted hydrolysis of the 2,4‐bis (3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐6‐methoxy‐1,3,5‐triazine pincer ligand: Synthesis, structure, and antimicrobial activities, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.5941
5625 Oona Lehtonen, UUDET POLYMEERIDONORIT JA FULLEREENITTOMAT PIENIMOLEKYYLISET AKSEPTORIT POLYMEERIAURINKOKENNOISSA, Bachelor's thesis of Yliopistonlehtori, dosentti Terttu Hukka (2020) https://trepo.tuni.fi/bitstream/handle/10024/121039/LehtonenOona.pdf?sequence=2
5626 Jianfei Sun, Dandan Han, Dudley E.Shallcross, et al., Theoretical studies on the heterogeneous ozonolysis of syringol on graphene: mechanism, kinetics and ecotoxicity assessment, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720326127
5627 Shuang-jun Chang, Hai-long Bai, Fu-de Ren, et al., Theoretical prediction of the impact sensitivities of energetic C-nitro compounds, J. Mol. Model., 26, 219 (2020) https://link.springer.com/article/10.1007/s00894-020-04481-7
5628 Nabil Omri, Yuxiang Bu, Azomethine ylide addition impact on functionalized [60]Fullerene and [60]Boron-Nitride: Anticancer Doxorubicin and Boronic Chalcone drugs binding characteristics with mono- and bis-nanocarriers, Coll. Surf. B., 196, 111277 (2020) https://www.sciencedirect.com/science/article/pii/S0927776520306330
5629 Melek Hajji, Jamelah S.Al-Otaibi, Marwa Belkhiria, et al., Structural and computational analyses of a 2-propanolaminium-chlorocadmate(II) assembly: Pivotal role of hydrogen bonding and H—H interactions, J. Mol. Struct., 1223, 128998 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020313211
5630 Qianlin Fu, Jie Zhang, Shaohui Zheng, Prediction of key photoelectric parameters at the interface of new subAPPC/C60 organic solar cell, Mater. Chem. Phys., 255, 123616 (2020) https://www.sciencedirect.com/science/article/pii/S0254058420309780
5631 Sha Ding, Aixiang Xu, Aokui Sun, et al., An Excited State Intramolecular Proton Transfer-Based Fluorescent Probe with a Large Stokes Shift for the Turn-on Detection of Cysteine: A Detailed Theoretical Exploration, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02393
5632 Kayvan Saadat, Ali Shiri, Borislav Kovačević, A Step Forward to Stronger Neutral Organic Superbases: Fused Troponimines, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01466
5633 Aqeel A. Hussein, Hafiz S. Ali, Revealing Mechanism and Origin of Reactivity of Au(I)-Catalyzed Functionalized Indenone Formation of Cyclic and Acyclic Acetals of Alkynylaldehydes, ChemRxiv (2020) https://chemrxiv.org/articles/Revealing_Mechanism_and_Origin_of_Reactivity_of_Au_I_-Catalyzed_Functionalized_Indenone_Formation_of_Cyclic_and_Acyclic_Acetals_of_Alkynylaldehydes/12745529/1
5634 Youngsuk Kim, Jung Eun Byeon, Gu Yoon Jeong, et al., 1,2-Dicarbonyl Radicals with Exceptional Physiological and Chemical Stability, ChemRxiv (2020) https://chemrxiv.org/articles/1_2-Dicarbonyl_Radicals_with_Exceptional_Physiological_and_Chemical_Stability/12732011/1
5635 Alicia Rey Planells, Arturo Espinosa Ferao, Accurate Ring Strain Energy Calculations on Saturated Three-Membered Heterocycles with One Group 13–16 Element, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01316
5636 Amrit Sarmah, Pavel Hobza, Directly linked metalloporphyrins: A quest for the bio-inspired materials, Mater. Adv. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/MA/D0MA00461H
5637 Jia Zhao, Qi Lei, Fang He, et al., Influence of geometry of mobile countercations on conductivity, polarization and electrorheological effect of polymeric anionic liquids at ice point temperature, Polymer (2020) https://www.sciencedirect.com/science/article/pii/S0032386120306546
5638 Ruixue Wu, Caifeng Bi, Dongmei Zhang, et al., Highly selective, sensitive and stable three-dimensional luminescent metal-organic framework for detecting and removing of the antibiotic in aqueous solution, Microchem. J. (2020) https://www.sciencedirect.com/science/article/pii/S0026265X20318051
5639 Ge Yan, Zhengyang Gao, Mingliang Zhao, et al., A comprehensive exploration of mercury adsorption sites on the carbonaceous surface: A DFT study, Fuel, 282, 118781 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120317774
5640 Cihan Ozen, Toshifumi Satoh, Satoshi Maeda, A theoretical study on the alkali metal carboxylate‐promoted L‐Lactide polymerization, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26386
5641 Aleksei A. Anisimov, Ivan V. Ananyev, Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26390
5642 Mahsa Aliakbarzadeh Roudsary,Karim Zare, Hossein Aghaei, Majid Monajjemi, Electron Densities & Cyclo-Voltammetry Studies of Mg, Al and Ca Calix-Aren Complexes, Lett. Appl. Nanobiosci., 9, 1320 (2020) https://nanobioletters.com/wp-content/uploads/2020/07/2284680893.13201332.pdf
5643 Xiaoxiao Xiao, Shuai Li, Hua Geng, et al., Thermally Activated Delayed Fluorescence from Locally Excited State: Theoretical Prediction and Experimental Validation, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Thermally_Activated_Delayed_Fluorescence_from_Locally_Excited_State_Theoretical_Prediction_and_Experimental_Validation/12727649
5644 Fan Qi, Jirong Song, Jie Huang, et al., Synthesis, spectral characteristics, weak interactions, electronic properties and biological activity of (E)-1-(4-hydroxybenzylidene)-4-(3-isopropylphenyl)thiosemicarbazone: An experimental and theoretical approach, J. Mol. Struct., 1224, 129044 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313673
5645 Yujie Dai, Chen Lu, Lin Liang, et al., Visible Light Electromagnetic Interaction of PM567 Chiral Dye for Asymmetric Photocatalysis, a First-Principles Investigation, Catalysts, 10, 882 (2020) https://www.mdpi.com/2073-4344/10/8/882/htm
5646 D. V. Ovsyannikov, S. V. Zelentsov, Reactivity of Aliphatic and Aromatic Nitrocompounds in the Triplet State with Respect to Amines, Russ. J. Phys. Chem. A (2020) https://link.springer.com/article/10.1134/S0036024420080221
5647 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Prediction of the Potential Applications of Phenanthroline Derivatives in Separation of Transplutonium Elements, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01271
5648 Maryam Hesabi, Ghasem Ghasemi, A CAM-B3LYP DFT Investigation of Atenolol Adsorption on the Surface of Boron Nitride and Carbon Nanotubes and Effect of Surface Carboxylic Groups, Russ. J. Phys. Chem. A, 94, 1678 (2020) https://link.springer.com/article/10.1134/S0036024420080117
5649 Xin Xu, Ruo-Nan Bian, Shuang-Zhu Guo, et al., A new asymmetric salamo-based chemical sensor for dual channel detection of Cu2+ and B4O72−, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/abs/pii/S0020169320311452
5650 Rongqiang Liu, Luyong Wu, Huajie Feng, et al., The Study on the interactions of two 1,2,3-triazoles with several biological macromolecules by multiple spectroscopic methodologies and molecular docking, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520307745
5651 Shi-Xiong Li, Zheng-Ping Zhang, Zheng-Wen Long, De-Liang Chen, Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB120/– (M = Li, Na, and K), ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02693
5652 Endong Wang, Wen Wu Xu, Beien Zhu, Yi Gao, Understanding the Chemical Insights of Staple Motifs of Thiolate‐Protected Gold Nanoclusters, Small (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202001836
5653 Chao Yuan, Yao Zhou, Yujie Zhu, et al., Polymer/molecular semiconductor all-organic composites for high-temperature dielectric energy storage, Nat. Commun., 11, 3919 (2020) https://www.nature.com/articles/s41467-020-17760-x
5654 Juan Li, Lei Zheng, Rongmei Wang, et al., Synergistic Combination of Sodium Aescinate-Stabilized, Polymer-Free, Twin-Like Nanoparticles to Reverse Paclitaxel Resistance, Int. J. Nanomed. (2020) https://www.dovepress.com/synergistic-combination-of-sodium-aescinate-stabilized-polymer-free-tw-peer-reviewed-fulltext-article-IJN
5655 Xue Yin, Li-Long Luo, Hui Li, et al., Theoretical insights on Type I/II photoreactions of potential Zn(II) polypyridyl photosensitizers for two-photon photodynamic therapy, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520307502
5656 Liu Jie, Fan Jianzhong, Zhang Kai,et al., Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study, Chin. Phys. B (2020) http://cpb.iphy.ac.cn/EN/abstract/abstract75970.shtml
5657 Qianqian Li, Rongfang Chen, Wensheng Xia, Huilin Wan, Density functional theory study on the C—H bond activation of methane by Pd doped CeO2 cluster, J. Xiamen Univ. (2020) http://jxmu.xmu.edu.cn/en/oa/darticle.aspx?type=view&id=20200406
5658 Si Li, Taobo Huang, Penghui Du, et al., Photocatalytic transformation fate and toxicity of ciprofloxacin related to dissociation species: Experimental and theoretical evidences, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420308228
5659 Xiangyun Zhang, Yuzhu Liu, Xinyu Ma, et al., Tuning the optical properties of (TiO2)2 via the electric field, Optik (2020) https://www.sciencedirect.com/science/article/abs/pii/S0030402620312316
5660 Khanh B. Vu, Truong Le Phuc Nhi, Van V.Vu, SonTung Ngo, How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420307011
5661 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Defective phosphorene for highly efficient formaldehyde detection: Periodic density functional calculations, Phys. Lett. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0375960120306599
5662 Yu Zhang, Xiao-Yun Zhao, Miao Yan, Si-Dian Li, From inverse sandwich Ta2B7+ and Ta2B8 to spherical trihedral Ta3B12−: prediction of the smallest metallo-borospherene, RSC Adv., 10, 29320 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05570k
5663 K. Venil, A. Lakshmi, V. Balachandran, et al., FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl)benzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020313922
5664 Qing Zhang, Yuanyuan Li, Zexing Cao, Oxygen migration and optical properties of the coronene oxides and their persulfurated derivatives: Insight into the electric field effect and the oxygen-site dependence, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03381b
5665 Xiulin An, Jianqu Han, Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine, J. Mol. Model., 26, 224 (2020) https://link.springer.com/article/10.1007/s00894-020-04499-x
5666 Xinying Li, Theoretical investigation on interactions between coinage-metal and IIIA-atom, J. Mol. Model., 26, 227 (2020) https://link.springer.com/article/10.1007/s00894-020-04504-3
5667 Yuchen Zhang, Kai Zhang, Yuying Ma, et al., Tunable lifetime and efficiency for room temperature phosphorescent liquid by modulating the length and number of alkyl chain, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03401k/
5668 Jinpeng Zhang, Hongfeng Gao, Nini Yuan, et al., Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes, Chin. J. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S100495412030375X
5669 Yun Wang, Lihua Kang, Selective hydrogenation of acetylene catalyzed by nickel and nitrogen-doped C34: A density functional theory study, Chem. Phys. Lett., 757, 137871 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420307867
5670 Xiaojun Wei, Xiaodan Huang, Yan Zeng, et al., Longer and Stronger: Improving Persistent Luminescence in Size-Tuned Zinc Gallate Nanoparticles by Alcohol-Mediated Chromium Doping, ACS Nano (2020) https://pubs.acs.org/doi/abs/10.1021/acsnano.0c05655
5671 Xiao Zhang, Yang Wang, Meng Gu, et al., Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO2 reduction, Nature Energy (2020) https://www.nature.com/articles/s41560-020-0667-9
5672 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations, Mol. Simulat. (2020) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1802023?journalCode=gmos20
5673 Juganta K Roy, Supratik Kar, Jerzy Leszczynski, Revealing the Photophysical Mechanism of N,N′-diphenyl-aniline based Sensitizers with D–D––A Framework: Theoretical Insights, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c04061
5674 T. Pooventhiran, Utsab Bhattacharyya, D. Jagadeeswara Rao, et al., Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01607-8
5675 Swaroop Chandra, B Suryaprasad, Nagarajan Ramanathan, Sundararajan Kalyanasundaram, Dominance of Unique P…π Phosphorus Bonding with π donors: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02880k/
5676 Yaoxiao Zhao, Kun Yuan, Yan-Bo Han, et al., Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01756
5677 Yoan Hidalgo‐Rosa, Manuel A. Treto‐Suárez, Eduardo Schott, Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26404
5678 Shizhuo Hu, Yi Wang, Wenjun Zhou, et al., Dielectric Properties of CF3SO2F/N2 and CF3SO2F/CO2 Mixtures as a Substitute to SF6, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c03401
5679 Mohammad Azam, Saud I.Al-Resayes, Agata Trzesowska-Kruszynska, et al., Dinuclear uranyl coordination compound: Structural investigations and selective fluorescence sensing properties, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720304022
5680 Rongchuan Su, Yuyao Zhao, Feng Yang, et al., Triazolotriazine-based thermally activated delayed fluorescence materials for highly efficient fluorescent organic light-emitting diodes (TSF-OLEDs), Sci. Bull. (2020) https://www.sciencedirect.com/science/article/pii/S2095927320305442
5681 Zhefu Wu, Li Dongsheng, Guangming Yan, et al., Heat-resistant and shape-memory metallo-supramolecules with simultaneously switchable fluorescence behavior supported by tridentate N3 group, Polymer (2020) https://www.sciencedirect.com/science/article/pii/S0032386120307138
5682 Cheng Liu, Dongdong Zhang, Lian Duan, A novel anthracene derivative with an asymmetric structure as an electron transport material for stable Rec. 2020 blue organic light-emitting diodes, Int. Inform. Display (2020) https://www.tandfonline.com/doi/full/10.1080/15980316.2020.1804003
5683 Yuliang Wu, Xiaoyu Jin, Yang Liu, et al., Facile synthesis of solar light-driven Z-scheme Ag2CO3/TNS-001 photocatalyst for the effective degradation of naproxen: mechanisms and degradation pathways, Sep. Purif. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S1383586620320724
5684 K. Abbiche, H. Mohammad-Salim, M. Salah, et al., Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane, Theor. Chem. Acc., 139, 148 (2020) https://link.springer.com/article/10.1007/s00214-020-02662-4
5685 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., An in-situ spectroscopy investigation of alkali metal interaction mechanism with the imide functional group, Nano Res. (2020) https://link.springer.com/article/10.1007/s12274-020-2991-6
5686 Teng-Fei He, Ai-Min Ren, Yuan-Nan Chen, et al., Molecular-Level Insight of Cu(I) Complexes with the 7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborate Ligand as a Thermally Activated Delayed Fluorescence Emitter: Luminescent Mechanism and Design Strategy, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00980
5687 Alex N. Manin, Ksenia V. Drozd, Artem Olegovich Surov, et al., Identification of previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02700f
5688 Zhu-Zhu Sun, Mengyao Hao, Shuai Feng, et al., Boosting performance of D-A-D type hole-transporting materials for perovskite solar cells via tuning the acceptor group, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj03306e
5689 Maria Khrenova, Vladimir G. Tsirelson, Alexander Nemukhin, Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03560b
5690 Qingqing Yang, Xin Yao, Xin Yang, Influence of N-Base and O-Base Hybridization on Triel Bonds, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03394
5691 Arturo Espinosa Ferao, Antonio García Alcaraz, Salvador Zaragoza Noguera, Rainer Streubel, Terminal Phosphinidene Complex Adducts with Neutral and Anionic O-Donors and Halides and the Search for a Differentiating Bonding Descriptor, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01874
5692 Stefan Jungen, Eno Paenurk, Peter Chen, Synthesis, Spectroscopic, and Structural Characterization of Organyl Disulfanides and a Tetrasulfanide, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01426
5693 Jing Li, Xiao-Ni Han, He-Ye Zhou, et al., Helic[1]triptycene[3]arene: Synthesis, Complexation and Formation of [2]Rotaxane Shuttle, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01558
5694 Irfan Yousaf, Rasheed Ahmad Khera, Javed Iqbal, et al., Isatin-derived non-fullerene acceptors for efficient organic solar cells, Mat. Sci. Semicon. Proc., 121, 105345 (2020) https://www.sciencedirect.com/science/article/pii/S1369800120312816
5695 Olivia Hull, David B Lingerfelt, Xiaosong Li, Christine M. Aikens, Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c02979
5696 Sourav Saha Roy, Sabyasachi Roy Chowdhury, Sabyashachi Mishra, Sanjib Kumar Patra, Role of Substituents at 3‐position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire‐like Complexes, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000755
5697 Xiao Zhang, Qin Yang, Yunhe Lang, et al., The Rationale of 3,3’,5,5’-Tetramethylbenzidine (TMB) as the Chromogenic Substrate in Colorimetric Analysis, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c02149
5698 Luis Sanhueza, Diego Cortés‐Arriagada, Ramiro Díaz, et al., Effect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron‐withdrawing metal centers, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26412
5699 Mohammad Izadyar, Mojtaba Rezaeian, Alexey Victorov, Theoretical Study on the Absorption of Carbon dioxide by DBU-based Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03612a
5700 Jean Moto Ongagna, Aymard Didier Tamafo Fouegue, Baruch Ateba Amana, et al., B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes, J. Mol. Model., 26, 246 (2020) https://link.springer.com/article/10.1007/s00894-020-04500-7
5701 Huigang Wang, Hang Xu, Qiuna Liu, Xuming Zheng, The noncoincidence phenomenon of acetonylacetone C[double bond, length as m-dash]O stretching in a binary mixture and the aggregation-induced split theory, RSC Adv., 10, 30982 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02932g
5702 Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate, J. Mol. Struct., 1225, 129132 (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602031454X
5703 Shuang Ni, Feng-Yang Bai, Xiumei Pan, Can nitrous acid contribute to atmospheric new particle formation from nitric acid and water? New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02992k/
5704 Abutaleb Alinejad, Heidar Raissi, Hassan Hashemzadeh, Development and evaluation of a pH-responsive and water-soluble drug delivery system based on smart polymer coating of graphene nanosheets: an in silico study, RSC Adv., 10, 31106 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06705a
5705 Jiaqi Tian, Gaobo Wang, Zheng-Hang Qi, Jing Ma, Ligand Effects of BrettPhos and RuPhos on Rate-Limiting Steps in Buchwald–Hartwig Amination Reaction Due to the Modulation of Steric Hindrance and Electronic Structure, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01528
5706 Yasir Altaf, Muhammad Yar, Muhammad Ali Hashmi, Main-group metal cyclophane complexes with high coordination numbers, RSC Adv., 10, 30796 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05303a
5707 Yujun Li, Naixia Lv, Chao Wang, et al., Theoretical Prediction of F-Doped Hexagonal Boron Nitride: A Promising Strategy to Enhance the Capacity of Adsorptive Desulfurization, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320305040
5708 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02887
5709 Shuang Deng, Chenxi Qu, Yinchun Jiao, et al., Insights into 2-Indolylmethanol-Involved Cycloadditions: Origins of the Regioselectivity and Enantioselectivity, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01123
5710 Steve Scheiner, The F-Halogen Bond: Conditions for its Existence, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06803
5711 Stephanie Boer, Li-Juan Yu, Tobias Gene, What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/What_s_in_an_Atom_a_Comparison_of_Carbon_and_Silicon-Centered_Amidinium_carboxylate_Frameworks/12812000/1
5712 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent, J. Mol. Recognit. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jmr.2872
5713 Feiyan Li, Muzhen Li, Jianzhong Fan, et al., Theoretical Study on Thermally Activated Delayed Fluorescence Emitters in White Organic Light-emitting Diodes: Emission Mechanism and Molecular Design, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06695
5714 Mahmoud A. A. Ibrahim, Ebtisam M. Z. Telb, σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02362
5715 Yunsheng Xue, Yunping Liu, Yuxin Xie, Antioxidant activity and mechanism of dihydrochalcone C-glycosides: Effects of C-glycosylation and hydroxyl groups, Phytochem., 179, 112393 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0031942220301400
5716 Gourhari Jana, Pratim K. Chattaraj, Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26403
5717 Klamm, Bonnie Ellen, Exploring the f-Block through Non-aqueous Coordination Chemistry, Dissertation of The Florida State University (2020) https://search.proquest.com/openview/7bd1064b28e62d1663b81a3add751794/1?pq-origsite=gscholar&cbl=18750&diss=y
5718 Yong Huang, Shasha Liu, Yishuang Wu, et al., Volatile-char interactions during biomass pyrolysis: Contribution of amino group on graphitized carbon nanotube to xylose evolution based on experimental and theoretical studies, Fuel, 282, 118921 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0016236120319177
5719 Wei Wu, Yang Yang, Bijia Wang, et al., The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study, Carbohyd. Res., 496, 108134 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008621520303438
5720 Ruize Sun, Guangqian Luo, Xian Li, et al., Theoretical Research on Role of Sulfur Allotropes on Activated Carbon Surface in Adsorbing Elemental Mercury, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720327674
5721 Alberto Gutiérrez, Mert Atilhan, Santiago Aparicio, Behavior of Antibiotics in Natural Deep Eutectic Solvents, J. Chem. Eng. Data (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jced.0c00519
5722 Jie Chen, Siyuan Liu, Meng Li, et al., A density functional theory and information-theoretic approach study of chiral molecules in external electric fields, Chem. Phys. Lett., 757, 137858 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420307739
5723 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., Structures and non-covalent interaction behaviours of binary systems containing the ionic liquid 1-(2’-hydroxylethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and chloroform, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520308222
5724 S.Sevvanthi, S.Muthu, M.Raja, et al., PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative, Heliyon, 6, e04724 (2020) https://www.sciencedirect.com/science/article/pii/S240584402031567X
5725 Sijia Gao, Mujie Huang, Zhe Sun, et al., A new mixed-ligand lanthanum(III) complex with salicylic acid and 1,10-phenanthroline: Synthesis, characterization, antibacterial activity, and underlying mechanism, J. Mol. Struct., 1225, 129096 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020314186
5726 Xin Lu, Fengyun Wang, Wu Lei, Mingzhu Xia, The synthesis and modification of highly fluorescent carbon quantum dots for reversible detection of water‐soluble phosphonate‐HEDP by fluorescence spectroscopy, Lumin. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/bio.3935
5727 Liangjie Wang, Xianghua Wen, Juan Li, et al., Roles of defects and linker exchange in phosphate adsorption on UiO-66 type metal organic frameworks: Influence of phosphate concentration, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720328096
5728 Basudeb Dutta, Sourav Ranjan Ghosh, Apurba Ray, et al., Stabilization of Cyclic Water Tetramer and Dimer in the Crystal Host of 2D Coordination Networks: Electrical Conductivity and Dielectric Studies, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03750h/
5729 M. Rezaei–Sameti, M. Nourian, Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study, J. Sulfur. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/17415993.2020.1807020
5730 Evgenia D. Voronova, Igor E. Golub, Alexander Pavlov, et al., Dichotomous Si–H Bond Activation by Alkoxide and Alcohol in Base-Catalyzed Dehydrocoupling of Silanes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01293
5731 Zijie Qiu, Sobi Asako, Yunbin Hu, et al., Negatively Curved Nanographene with Heptagonal and [5]Helicene Units, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c05504
5732 Pavan Mandapati, Jason D. Braun, Issiah B. Lozada, et al., Deep-Red Luminescence from Platinum(II) Complexes of N^N–^N-Amido Ligands with Benzannulated N-Heterocyclic Donor Arms, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01584
5733 Ortiz, Dyson-orbital concepts for description of electrons in molecules, J. Chem. Phys., 153, 070902 (2020) https://aip.scitation.org/doi/full/10.1063/5.0016472
5734 TUUVA KASTINEN, Molecular Level Understanding of Conjugated Organic Solar Cell Materials - a Computational Study, Tampere University Dissertations (2020) https://trepo.tuni.fi/bitstream/handle/10024/122867/978-952-03-1608-2.pdf?sequence=2
5735 Nabil Al-Zaqri, T. Pooventhiran, Ali Alsalme, et al., Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220337302
5736 Bin Jiang, Shuai Hou, Luhong Zhang, et al., Ether-linked diamine carboxylate ionic liquid aqueous solution for efficient absorption of SO2, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c02877
5737 Xiao Luo, Yunfan Yang, Yongqing Li, Theoretical insights into ESIPT mechanism of the two protons system BH-BA in dichloromethane solution, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220337715
5738 Elambalassery G. Jayasree, Chinthu Sukumar, Suseeladevi Asha, A theoretical insight into the reducing properties of bicyclic dithia hydrocarbons and hetero-bicyclic dithiolopyrrolone compounds with rotation-restricted planar disulfide linkage, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01613-w
5739 J.Priscilla, D.Arul Dhas, I.Hubert Joe, S.Balachandran, Spectroscopic, quantum chemical, hydrogen bonding, reduced density gradient analysis and anti-inflammatory activity study on piper amide alkaloid piperine and wisanine, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S002228602031468X
5740 Adam Jaroš, Cina Foroutan-Nejad, Michal Straka, From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes, Inorg. Chem. (2020) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.0c01713
5741 Guang-Bin Shen, Li Xie, Hao-Yun Yu, et al., Theoretical investigation on the nature of 4-substituted Hantzsch esters as alkylation agents, RSC Adv., 10, 31425 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06745h
5742 Yuwen Hub, Tuzhi Xiong, M.-Sadeeq Jie Tang Balogun, Enhanced Metallicity Boosts Hydrogen Evolution Capability of Dual-Bimetallic Ni-Fe Nitride Nanoparticles, Mater. Today Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2542529320300912
5743 Dhritabrata Pal, Sumit Kumar Agrawal, Amrita Chakraborty, Shamik Chakraborty, Competition between hydrogen bond and halogen bond in [CH3OH-CCl4] complex: A matrix isolation IR spectroscopy and computational study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03855e/
5744 Yueyan Wang, Peifeng Su, Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not? ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03000
5745 Lucas Frédéric, Alaric Desmarchelier, Romain Plais, et al., Maximiz-ing Chiral Perturbation on Thermally Activated Delayed Fluorescence Emitters and Elaboration ofthe First Top-Emission Circularly Polarized OLED. Advanced Functional Materials, Wiley (2020) https://hal-cea.archives-ouvertes.fr/cea-02919912/file/Dognon_AFM2020_V0.pdf
5746 Solmaz Abdolahi Joneghani, Zeinab Biglari, Alireza Gholipour, Alkali Metal Doping for Enhancement of Nonlinear Optical Properties of Dicyclopenta[4,3,2,1-ghi:4′,3′,2′,1′-pqr]perylene: A New Bowl-Shaped Fragment of Fullerene C70, J. Inorg. Organomet. P. (2020) https://link.springer.com/article/10.1007/s10904-020-01715-2
5747 Wenlei Qin, Zhuang Lin, Huiyu Dong, et al., Kinetic and mechanistic insights into the abatement of clofibric acid by integrated UV/ozone/peroxydisulfate process: A modeling and theoretical study, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420308721
5748 Yafei Luo, Zheng Huang, Zhong-Zhu Chen, et al., Strategy Used to Control Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01021
5749 Gui-Duo Jiang, Li-Hui Mou, Jiao-Jiao Chen, et al., Reactivity of Neutral Tantalum Sulfide Clusters Ta3Sn (n = 0–4) with N2, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06462
5750 Aliakbar Ahmadi, Mohamad Z. Kassaee, Mojgan Ayoubi‐Chianeh, Alireza Fattahi, Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4126
5751 Paul Pozo-Guerron, Luis E.Seijas, Jose Luis Burgos, A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420308277
5752 K. Arulaabaranam, G. Mani, S. Muthu, Computational assessment on wave function (ELF, LOL) analysis, molecular confirmation and molecular docking explores on 2-(5-Amino-2- Methylanilino)-4-(3-pyridyl) pyrimidine, Chem. Data Collect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020302305
5753 Mohammad Razmkhah, Saber Moghadam, Mahdi Pourafshari Chenar, Fatemeh Moosavi, Potential of diamines for absorption of SO2: Effect of methanol group, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220326891
5754 Maxim S. Likhanov, Valeriy Yu. Verchenko, et al., Electron-Precise Semiconducting ReGa2Ge: Extending the IrIn3 Structure Type to Group 7 of the Periodic Table, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01805
5755 Yi Wang, Ge Guo, Jialin Gao, et al., Highly Bright and Color Tunable Carbon Dots：Multicenter-Emitting Fluorescence and Dynamics Monitoring Oxidative Stress in Vivo, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c01391
5756 Haigang Zhang, Chengji Zhao, Hui Na, A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness, Polymers, 12, 1942 (2020) https://www.mdpi.com/2073-4360/12/9/1942
5757 J. F. Van der Maelen, M. Ceroni, J. Ruiz, The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions, Acta Cryst. B76 (2020) https://scripts.iucr.org/cgi-bin/paper?xk5071
5758 Muhammad Yara, Muhammad Ali Hashmi, Khurshid Ayub, The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives, RSC Adv., 10, 31997 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra04930a
5759 Yinge Bai, Shaojuan Zeng, Lu Bai, et al., Highly efficient dehydration from ethyl acetate with strong hydrophilic ionic liquids, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c02727
5760 Teng Teng, Kai Li, Gang Cheng, et al., Lighting Silver(I) Complexes for Solution-Processed Organic Light-Emitting Diodes and Biological Applications via Thermally Activated Delayed Fluorescence, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01054
5761 Krishnan Sarojini Devia, Palaniappan Subramani, Namadevan Sundaraganesan, et al., Synthesis, spectra, electronic structure, molecular docking and cytotoxicity investigation on 2-(piperidin-1-ylmethyl)-isoindoline-1,3-dione – A Mannich base system, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020314733
5762 Palanisamy Rajakannu, Hyung Suk Kim, Woochan Lee, et al., Naphthalene Benzimidazole Based Neutral Ir(III) Emitters for Deep Red Organic Light-Emitting Diodes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01561
5763 Xiangyang Liu, Ziwen Li, Wei-Hai Fang, Ganglong Cui, Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c05865
5764 Hossein Sabet‐sarvestani, Mohammad Izadyar, Hossein Eshghi, Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and CO2 reduction, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26416
5765 Yuanyuan Huang, Chenshu Dai, Jun Zhu, Adaptive σ‐Aromaticity in an Unsaturated Three‐Membered Ring, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000900
5766 Yidan Liu, Yizhong Yuan, Xiaohui Tian, Jinyu Sun, Theoretical investigation on reverse intersystem crossing from upper triplet to lowest singlet: A “hot exciton” path for blue fluorescent OLEDs, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26399
5767 Driss Fadili, Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, Mohamed Hamidi, Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26431
5768 Yuhang Jiang, Edoardo Jun Mattioli, Matteo Calvaresi, Zhiyong Wang, Theoretical design of an ultrafast supramolecular rotor composed of carbon nano-rings, Chem. Commun. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC04806B
5769 Hong-Cheng Li, Xun Tang, Sheng-Yi Yang, et al., Spatial donor/acceptor architecture for intramolecular charge-transfer emitter, Chin. Chem. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1001841720304976
5770 Li Chen, Yangzhen Feng, Yecheng Dang, et al., A deep-red emission fluorescent probe with long wavelength absorption for viscosity detection and live cell imaging, Anal. Bioanal. Chem. (2020) https://link.springer.com/article/10.1007/s00216-020-02911-2
5771 Xiaobin Bing, Zenghui Wang, Feng Wei, et al., Separation of m-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02863
5772 Lin Ma, Yue Yu, Siqi Duan, et al., Enhanced solid-state photoluminescence and fluorescence spectral behaviors for an ESIPT molecule: An experimental and theoretical investigation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S016773222030859X
5773 Lei Tan, Yongxian Li, Fenfang Deng, et al., Highly sensitive determination of amanita toxins in biological samples using β-cyclodextrin collaborated molecularly imprinted polymers coupled with ultra-high performance liquid chromatography tandem mass spectrometry, J. Chromat. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021967320307895
5774 Xin Li, Wanling Shen, Han Sun, et al., Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves, RSC Adv., 10, 32241 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05228k
5775 Shancheng Feng, Xinghai Shen, Supramolecular assembly of ionic liquid induced by UO22+: a strategy for selective extraction-precipitation, Radiochim. Acta (2020) https://www.degruyter.com/view/journals/ract/ahead-of-print/article-10.1515-ract-2020-0038/article-10.1515-ract-2020-0038.xml
5776 Wanqiu Liu, Ziming Zhao, Tianyu Li, et al., A high potential biphenol derivative cathode: toward a highly stable air-insensitive aqueous organic flow battery, Sci. Bull. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2095927320305788
5777 Chen Zhong, He Zhao, Qingzhen Han, et al., Coupling-oxidation process promoted ring-opening degradation of 2-mecapto-5-methyl-1,3,4-thiadizaole in wastewater, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420308988
5778 Yin-Feng Wang, Xiu-Guang Yi, Tian Qin, et al., Electric Field Induced Intra-Molecular Self-Redox: Superalkali Li3N3Mg as Candidate for NLO Molecular Switches, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03113e
5779 Panaghiotis Karamanis, Nicolás Otero, Demetrios Xenides, et al., From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with N→B Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c05190
5780 Xiaoyang Liu, Kathryn E O'Harra, Jason Edward Bara, Christoffer Heath Turner, Molecular Insight into the Anion Effect and Free Volume Effect of CO2 Solubility in Multivalent Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03424j
5781 Guijie Li, Jianbing Zheng, Xiangdong Zhao, et al., Tuning the Excited State of Tetradentate Pd(II) Complexes for Highly Efficient Deep-Blue Phosphorescent Materials, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01907
5782 Yuhan Li, Zongjie Sun, Dongyu Liu, et al., Bacterial cellulose composite solid polymer electrolyte with high tensile strength and lithium dendrite inhibition for long life battery, Energ. Environ. Mater. (2020) https://onlinelibrary.wiley.com/doi/10.1002/eem2.12122
5783 Sidi Zhu, Muhammad Asim Khan, Fengyun Wang, et al., Exploration of adsorption mechanism of 2-phosphonobutane-1,2,4-tricarboxylic acid onto kaolinite and montmorillonite via batch experiment and theoretical studies, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420317994
5784 G. Naaresh Reddy, Rakesh Parida, Alvaro Muñoz-Castro, et al., Doped deltahedral organo-Zintl superalkali cations, Chem. Phys. Lett., 759, 137952 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420308678
5785 Haihua Xu, Sidi Zhu, Mingzhu Xia, Fengyun Wang, Rapid and efficient removal of diclofenac sodium from aqueous solution via ternary core-shell CS@PANI@LDH composite: experimental and adsorption mechanism study, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420318045
5786 Palanivel Sathishkumar, Zhaofa Li, Raji Govindan, et al., Zinc oxide-quercetin nanocomposite as a smart nano-drug delivery system: molecular-level interaction studies, Appl. Surf. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0169433220324983
5787 Masthan Thamim, Krishnan Thirumoorthy, Chiral discrimination in a mutated IDH enzymatic reaction in cancer: a computational perspective, Eur. Biophys. J. (2020) https://link.springer.com/article/10.1007/s00249-020-01460-x
5788 Siyuan Fang, Yun Hang Hu, Cyclo[18]carbon as an Ultra-Elastic Molecular O-Ring with Unique Mechanical Properties, Carbon (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008622320308514
5789 Yan Li, Zhilin Li, Zhiqiang Zhang, A computational study on NHC-Catalyzed [3+4] annulation between isatin-derived enal and aurone-derived azadiene: Insights into mechanism and stereoselectivity, Mol. Catal., 496, 111183 (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468823120304466
5790 Anjani Kumar Pandey, Mohammad Usman, Sankar Prasad Rath, Hg···Hg···Hg Interaction Stabilizes Unusual Trinuclear Double Sandwich Structure of Mercury(II) Porphyrins, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01627
5791 Mingkang Sun, Eric Gottlieb, Rui Yuan, et al., Polyene-Free Photoluminescent Polymers via Hydrothermal Hydrolysis of Polyacrylonitrile in Neutral Water, ACS Macro. Lett., 9, 1403 (2020) https://pubs.acs.org/doi/abs/10.1021/acsmacrolett.0c00410
5792 Yang Zhou, Zhilin Yang, Tong Wei, A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02162
5793 Samaneh Bagheri Novir, Mohammad Reza Aram, A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications, J. Mol. Model., 26, 258 (2020) https://link.springer.com/article/10.1007/s00894-020-04516-z
5794 Ruyu Zhu, Yan Zhang, Junxia Yang, et al., Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT, J. Mol. Model., 26, 255 (2020) https://link.springer.com/article/10.1007/s00894-020-04522-1
5795 Su-Qin Zhou, Qi-Ying Xia, Li-Xiao Kong, et al., Theoretical Study of Effects of Anchoring Groups on Photovoltaic Properties of a Triarylamine-Based p-Type Sensitizer, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03522
5796 Muhammad Usman Khan, Muhammad Khalid, Muhammad Nadeem Arshad, et al., Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02766
5797 Thi Chinh Ngo, Quang Thang Trinh, Nguyen Thi Thai An, et al., SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag20 Cluster Model, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c06078
5798 Ke-Liang Guo, Li-Xia Zhao, Zi-Wei Wang, et al., Design, Synthesis and Bioevaluation of Substituted Phenyl Isoxazole Analogs as Herbicide Safeners, J. Agric. Food Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.0c01867
5799 Yao-Xiao Zhao, Kun Yuan, Meng-Yang Li, Xiang Zhao, Oxidation states of infrequent I and common Ⅲ for gallium: tunable via medium-sized C60 and small-sized C28 fullerenes, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qi/d0qi00824a
5800 Ángel J. Pérez‐Jiménez, Juan C. Sancho‐García, Theoretical Insights for Materials Properties of Cyclic Organic Nanorings, Adv. Theory. Simul. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000110
5801 Guanshun Xie, Xiaorong Lv, Peng Zhang, et al., Uncontactless detection of improvised explosives TATP realized by Au NCs tailored PPV flexible photoelectric Schottky sensor, Nano Select (2020) https://onlinelibrary.wiley.com/doi/10.1002/nano.202000044
5802 Yuangang Xu, Pengcheng Wang, Qiuhan Lin, Ming Lu, Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4135
5803 Shuaipeng Wang, Na Teng, Jinyue Dai, et al., Taking Advantages of Intramolecular Hydrogen Bonding to Prepare Mechanically Robust and Catalyst-free Vitrimer, Polymer (2020) https://www.sciencedirect.com/science/article/abs/pii/S0032386120308296
5804 Maria G. Khrenova, Elena O. Levina, Vladimir G. Tsirelson, Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26451
5805 Adil A.Gobouri, Tariq Altalhi, Hayfa Hmoud Alkhaldi, Orthogonal hydrogen and halogen bonding facilitate intermolecular charge transfer between barbaturic acid and molecular halogens over g-C3N4 nanosheet: A comparative experimental and DFT calculations, J. Mol. Struct., 1223, 129211 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315313
5806 Yingzhe Liu, Tao Yu, Weipeng Lai, et al., Noncovalent functionalization of graphene through physisorption of 1,1-diamino-2,2-dinitroethene: Impacts of and cooperativity between hydrogen bond and π···π interaction, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369720318436
5807 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, Adsorption mechanism of toxic heavy metal ions on oxygen-passivated nanopores in graphene nanoflakes, J. Mater. Sci., 55, 15826 (2020) https://link.springer.com/article/10.1007/s10853-020-05113-4
5808 Tian Lu, Qinxue Chen, Ultrastrong regulation effect of electric field on cyclo[18]carbon: Phenomenon and essence, ChemRxiv (2020) http://doi.org/10.26434/chemrxiv.12919349
5809 Aymard Didier Tamafo Fouegue, Jean Hubert Nono, Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01630-9
5810 Jonatan I. Sánchez S., J. F. Rivas-Silva, Dolores García-Toral, Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations, Theor. Chem. Acc., 139, 154 (2020) https://link.springer.com/article/10.1007/s00214-020-02665-1
5811 Xiufang Hou, Yuxin Ren, Feng Fu, A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al), J. Mol. Model., 26, 260 (2020) https://link.springer.com/article/10.1007/s00894-020-04520-3
5812 Lei Lü, Ju Liu, Hui Wang, Wei Jun Jin, π–ring–hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules, J. Mol. Model., 26, 259 (2020) https://link.springer.com/article/10.1007/s00894-020-04515-0
5813 Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, et al., Optimization, Spectroscopic (Excited States, UV/Vis, Polarization) Studies, FMO, ELF, LOL, QTAIM, NBO Analysis and Electronic Properties of Two New Azomethine Derivatives: A Theoretical and Experimental Investigations, Russ. J. Phys. Chem. A, 94, 1848 (2020) https://link.springer.com/article/10.1134/S0036024420090241
5814 Jiadong Zhou, Xinbo Wen, Ningning Tang, et al., Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic Coupling in the Textured Films of Fused-Ring Electron Acceptors, J. Phys. Chem. Lett., 11, 7908 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02569
5815 Huiqing Yang, Zhao-Xu Chen, Exploring the Mechanism and Counterion Activity Regulation in the CoIII(salen)-Catalyzed Hydration of Propylene Oxide, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03996a/
5816 Tania Kalsi, Hrishi Mitra, Tapta Kanchan Roy, et al., Comprehensive analysis of bandgap and nanotwinning in Cd(1-x)MgxS QDs, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00851
5817 Uriel J. Rangel-Peña, Rosa L. Camacho-Mendoza, Simplicio González‐Montiel, Nonconventional C–H···Cu Interaction Between Copper Cun Clusters (n = 3–20) and Aromatic Compounds, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007/s10876-020-01873-w
5818 Sebastián Rojas, Oscar Parravicini, Marcela Vettorazzi, et al., Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations, Eur. J. Med. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0223523420307649
5819 Yun-Nan Gong, Wenhui Zhong, Yang Li, et al., Regulating Photocatalysis by Spin-State Manipulation of Cobalt in Covalent Organic Frameworks, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c07206
5820 Peijie Zhang, Xingyu Tang, Yida Wang, et al.,“Distance Selected” Topochemical Dehydro-Diels-Alder Reaction of 1,4-Diphenylbutadiyne towards Crystalline Graphitic Nanorib-bons, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c08274
5821 Hassan Rasouli, Seyed Mohammad Bagher Hosseini Ghazvini, Reza Yarani, et al., Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/abs/10.1080/07391102.2020.1814868
5822 Xueyan Dong, Lin Cheng, Jucai Yang, Europium‐linked structures and electronic properties of nanosize semiconductor EuSin0/− (n = 11‐18) clusters, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26457
5823 Earle Silva Araujo Junior, Estudo teórico da reação de polimerização do HCN em rotas abiossintéticas dos blocos fundamentais necessários à vida, Masters dissertation of FEDERAL UNIVERSITY OF AMAZONAS (2020) https://tede.ufam.edu.br/bitstream/tede/7920/8/Disserta%C3%A7%C3%A3o_EarleSilva_PPGQ.pdf
5824 Hui Li, Qiuping Guan, Zishang Jia, Xueye Wang, Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen), J. Mol. Model., 26, 265 (2020) https://link.springer.com/article/10.1007/s00894-020-04527-w
5825 Gyeongjin Park, François P. Gabbaï, Redox-controlled chalcogen and pnictogen bonding: the case of a sulfonium/stibonium dication as a preanionophore for chloride anion transport, Chem. Sci. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc04417b
5826 Abdullah S. Khazaal, Michael Sprinborg, Chencheng Fan, Kai Huwig, Application of an inverse-design method for designing new branched thiophene oligomers for bulk-heterojunction solar cells, Comput. Condens. Mat. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352214320300496
5827 Pen-ji Yan, Xijiao Mu, Jun Dong, Mengtao Sun, Photoinduced charge transfer in quasi-one-dimensional polymers in two-photon absorptio, RSC Adv., 10, 33288 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06436j
5828 Yi Gao, Yang Zhao, Qingbao Guan, Fuke Wang, Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals, RSC Adv., 10, 33205 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05332e
5829 Kajal Bamnavat, Vinita Bhardwaj, Thangaraj Anand, et al., Pyridoxal derived AIEgen as a fluorescent pH sensor, Dyes Pigments, 184, 108844 (2021) https://www.sciencedirect.com/science/article/pii/S0143720820315412
5830 Jia Deng, Liwen Xiao, Shoujun Yuan, et al., Activation of peroxymonosulfate by CoFeNi layered double hydroxide/graphene oxide (LDH/GO) for the degradation of gatifloxacin, Sep. Purif. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S1383586620321596
5831 Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li, Microsolvation of Co− in water: Density functional theory calculations coupled with stochastic kicking method, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309148
5832 J K. Gurchiek, Justin Brian Rose, Matthew J. Guberman-Pfeffer, et al., Fluorescence anisotropy detection of barrier crossing and ultrafast conformational dynamics in the S2 state of β-carotene, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c06961
5833 Jacob R. Prat, Carlo A. Gaggioli, Ryan C. Cammarota, et al., Bioinspired Nickel Complexes Supported by an Iron Metalloligand, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02041
5834 Wen-Li Yuan, Shuang-Long Wang, You Wang, et al., Anomalous Melting Point of Multicharge Ionic Liquids: Structural, Electrostatic, and Orbital Properties of [Ln(NO3)6]3– (Ln = Ce, Pr) Anions, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02078
5835 Sha Ding, Aixiang Xu, Aokui Sun, et al., Substituent effect on ESIPT and hydrogen bond mechanism of N-(8-Quinolyl) salicylaldimine: A detailed theoretical exploration, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309161
5836 Pei Huang, Juan Zhao, Yan-Hong Gao, et al., N-{2-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study, J. Biomol. Struct. Dyn. (2020) https://www.tandfonline.com/doi/abs/10.1080/07391102.2020.1819424
5837 Chaonan Cui, Yuhan Jia, Hanyu Zhang, et al., Plasma-Assisted Chain Reactions of Rh3+ Clusters with Dinitrogen: N≡N Bond Dissociation, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02218
5838 Dandan Chen, Dariusz Szczepanik, Jun Zhu, Miquel Solà, All-metal Baird aromaticity, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cc/d0cc05586g
5839 Mengyuan Xu, Jing Yana, Minghao Yang, et al., Theoretical study of the chemical reaction mechanism and rate of SFn− + H2O (n = 3–6) under discharge, AIP Adv., 10, 095214 (2020) https://aip.scitation.org/doi/full/10.1063/5.0018972
5840 Christian Henrichs, Malte Reineke, Marie-Luise Hebestreit, Michael Schmitt, Excited State Structure of Isolated 4-Cyanoindole from a Combined Franck-Condon and Rotational Constants Analysis, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315611
5841 Ricardo Fernández-Terán, Laurent Sévery, Living Long and Prosperous: Productive Intraligand Charge-Transfer States from a Rhenium(I) Terpyridine Photosensitizer with Enhanced Light Absorption, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01939
5842 Shun Li, Tianyuan Cheng, Changfeng Yin, et al., Phenothiazine versus Phenoxazine: Structural Effects on the Photophysical Properties of NIR-II AIE Fluorophores, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c12773
5843 Haoyu Ye, Juanjuan Cheng, Zhen Pu, et al., F2BMF (M = V, Nb and Ta) and FBMF2(M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c05132
5844 Rony José Letona Lee, Determinación de las regiones moleculares más reactivas del ácido anacárdico ante una nitración, utilizando métodos experimentales e in silico, Master thesis of UNIVERSITY OF SAN CARLOS OF GUATEMALA (2020) https://www.researchgate.net/profile/Rony_Letona/publication/344036668_Determinacion_de_las_regiones_moleculares_mas_reactivas_del_acido_anacardico_ante_una_nitracion_utilizando_metodos_experimentales_e_in_silico/links/5f4f40b5a6fdcc9879c0264c/Determinacion-de-las-regiones-moleculares-mas-reactivas-del-acido-anacardico-ante-una-nitracion-utilizando-metodos-experimentales-e-in-silico.pdf
5845 Lifei Ju, Minjie Li, Lumin Tian, et al., Accelerated discovery of high-efficient N-annulated perylene organic sensitizers for solar cells via machine learning and quantum chemistry, Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352492820326155
5846 Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, et al., Probing the structural evolution, electronic and spectral properties of beryllium doped magnesium and their ions clusters, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj03483e
5847 Azam Marjani, Mohammad Ghashghaee, Mehdi Ghambari, Mahdi Ghadiri, Scandium doping of black phosphorene for enhanced sensitivity to hydrogen sulfide: Periodic DFT calculations, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369720309471
5848 Mingyu Yu, Guangqian Luo, Ruize Sun, et al., A mechanism study on effects of bromide ion on mercury re-emission in WFGD slurry, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720331387
5849 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study, Theor. Chem. Acc., 139, 158 (2020) https://link.springer.com/article/10.1007/s00214-020-02672-2
5850 Yu Zhou, Dandan Han, Tiantian Tao, et al., Solubility measurement, thermodynamic correlation and molecular simulations of uracil in (alcohol + water) binary solvents at (283.15–318.15) K, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220341842
5851 Changfu Feng, Shuai Li, Liyuan Fu, et al., Breaking Kasha’s Rule as a Mechanism for Solution-Phase Room-Temperature Phosphorescence from High-Lying Triplet Excited State, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02180
5852 Qin Yang, Marco Fusè, Julien Bloino, Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.00801/full
5853 Guo-jin Cao, Xiu-dong Jia, Theoretical Studies on Dihedral Angle-Bending Isomers of M2Pt20/- Clusters, Chin. J. Chem. Phys., 33, 450 (2020) http://cjcp.ustc.edu.cn/hxwlxb/en/article/doi/10.1063/1674-0068/cjcp2001002
5854 MARIANELA SALDÍAS, FRANCO PALOMINOS, NANCY PIZARRO, ANDRES VEGA, STRUCTURE OF fac-[(ppyEt)Re(CO)3Br], A MONONUCLEAR ReI COMPLEX DERIVED FROM PYRROLINE-PYRAZOLYL-PYRIDAZINE, J. Chil. Chem. Soc., 65, 4861 (2020) https://144.208.69.62/index.php/JCCHEMS/article/download/1416/395
5855 Hong Xu, Xianxian Tu, Guohong Fan, et al., Adsorption properties study of boron nitride fullerene for the application as smart drug delivery agent of anti-cancer drug hydroxyurea by density functional theory, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220350248
5856 Mahdi Ghadiri, Mehdi Ghambarian, Mohammad Ghashghaee, Detection of CNX cyanogen halides (X = F, Cl) on metal-free defective phosphorene sensor: periodic DFT calculations, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1819577
5857 Lu Liu, Xiao-Xing Wang, Xia Wang, et al., Triazine-cored covalent organic framework for ultrasensitive detection of polybrominated diphenyl ethers from real samples: experimental and DFT study, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420319063
5858 Wei-Lei Zhou, Yong Chen, Qilin Yu, et al., Ultralong purely organic aqueous phosphorescence supramolecular polymer for targeted tumor cell imaging, Nat. Commun., 11, 4655 (2020) https://www.nature.com/articles/s41467-020-18520-7
5859 Qihua Zhang, Adam Smalley, Zhengdan Zhu, et al., Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding, J. Mol. Model., 26, 270 (2020) https://link.springer.com/article/10.1007/s00894-020-04534-x
5860 Mahnaz Shahabi, Heidar Raissi, Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220336084
5861 Xuyao Qi, Liangzhou Chen, Jie Tang, et al., Reaction model and thermodynamic properties between sulfur-containing active groups and oxygen during coal self-heating, Can. J. Chem. (2020) https://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2020-0099#.X2XZZxu-ur8
5862 Yonghe Sun, Sanan Song, Dehai Xiao, et al., Easily Constructed Imine-Bonded COFs for Iodine Capture at Ambient Temperature, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02382
5863 JinTing Ye, Jinghai Liu, Qiang Zhang, et al., Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c05980
5864 Van Tan Tran, Quoc Tri Tran, Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26420
5865 Linlin Dai, Changming Nie, Complexation and Enantioselectivity of R/S-asymmetric Sulfur-substituted Uranyl-salophens for Chiral Morpholinols, J. Univ. South China (2020) http://nhqks.cnjournals.com/zr/ch/reader/create_pdf.aspx?file_no=20200412&year_id=2020&quarter_id=4&falg=1
5866 Jingnan Wu, Guangwei Li, Jin Fang, et al., Random terpolymer based on thiophene-thiazolothiazole unit enabling efficient non-fullerene organic solar cells, Nat. Commun., 11, 4612 (2020) https://www.nature.com/articles/s41467-020-18378-9
5867 Kun Cao, Bencheng Wu, Jianhua Zhu, Yao Lu, Morphological Identification and Molecular Dimension Estimation of Organochlorine Compounds in Naphtha, J. Liaoning Shihua Univ., 40, 35 (2020), http://journal.lnpu.edu.cn/CN/abstract/abstract1615.shtml
5868 Meng Lu, Weihua Zhu, Theoretical predictions on pentaerythritol tetranitrate‐based high energy density compounds, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000256
5869 Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, and Heather J. Kulik, When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/When_Are_Two_Hydrogen_Bonds_Better_than_One_Accurate_First-Principles_Models_Explain_the_Balance_of_Hydrogen_Bond_Donors_and_Acceptors_Found_in_Proteins/12950099
5870 Zeyu Liu, Tian Lu, Qinxue Chen, Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking, Carbon (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008622320309076
5871 Dan Yua, Di Wu, Jing-Yao Liu, Si-Yi Lib, Ying Li, On single-electron magnesium bonding formation and the effect of methyl substitution, RSC Adv., 10, 34413 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06591a
5872 Žiko B.Milanović, Dušan S.Dimić, Edina H.Avdović, et al., Synthesis and comprehensive spectroscopic (X-ray, NMR, FTIR, UV-Vis), quantum chemical and molecular docking investigation of 3-acetyl-4-hydroxy-2-oxo-2H-chromen-7-yl acetate, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315763
5873 Haiyan Wang, Feng-Ling Liu, Theoretical Study on Neutral Molecules with Square Planar Tetracoordinate Oxygen O(B)4 Arrangements, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c02969
5874 B. Suryaprasad, Swaroop Chandra, N.Ramanathan, K.Sundararajan, Pentavalent P…π Phosphorus Bonding with associated Cl…π Halogen Bonding in Influencing the Geometry of POCl3-Phenylacetylene Heterodimers: Evidence from Matrix Isolation Infrared Spectroscopy and Ab Initio Computations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316082
5875 Chengxi Yang, Peng Li, Xiaoli Ding, et al., Mechanism for the reactivation of the peroxidase activity of human cyclooxygenases: investigation using phenol as a reducing cosubstrate, Sci. Rep., 10, 15187 (2020) https://www.nature.com/articles/s41598-020-71237-x
5876 Amlan J. Kalita, Shahnaz S. Rohman, Chayanika Kashyap, et al., Double aromaticity in a BBe6H6+ cluster with a planar hexacoordinate boron structure, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc05668e/
5877 Chongfu Song, Zhimei Tian, Chang Wang, et al., Growth behavior and properties of (HF)1–16 clusters, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01637-2
5878 Shyam Goswami, Arabinda Ghosh, Karmajyoti Borah, et al., Structure-property correlation in gallic acid and 4-cyanopyridine cocrystal and binding studies with drug efflux pump in bacteria, J. Mol. Struct., 1225, 129279 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315994
5879 Dingyu Hou, Qingzhao Chu, Dongping Chen, et al., Atomic insights into the sintering process of polycyclic aromatic hydrocarbon clusters, P. Combust. Inst. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1540748920304648
5880 Linlin Lv, Weiwei Luo, Quanping Diao, A novel ratiometric fluorescent probe for selective detection and imaging of H2S, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309380
5881 Xiao-Yun Zhaoab, Miao Yana, Zhihong Wei, Si-Dian Li, Donor–acceptor duality of the transition-metal-like B2 core in core–shell-like metallo-borospherenes La3&[B2@B17]− and La3&[B2@B18]−, RSC Adv., 10, 34225 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06769e
5882 Yong Liu, Jiguang Li, Guangfa Wang, et al., One-step Instantaneous Detection of Multiple Military and Improvised Explosives Facilitated by Colorimetric Reagent Design, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c02893
5883 Fu-Zhi Cui, Zaichun Liu, De-Li Ma, et al., Polyarylimide and porphyrin based polymer microspheres for zinc ion hybrid capacitors, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720331661
5884 Andrey A. Buglak, Alexei I. Kononov, Comparative study of gold and silver interactions with amino acids and nucleobases, RSC Adv., 10, 34149 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06486f
5885 Yasufumi Fuchi, Tomohiro Umeno, Yuichiro Abe, et al., Characterization of push–pull-type benzo[X]quinoline derivatives (X = g or f): environmentally responsive fluorescent dyes with multiple functions, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01878
5886 Hee-Kyung Kim, Keunhong Jeong, Hye-Ryun Cho, et al., Study of Aqueous Am(III)-Aliphatic Dicarboxylate Complexes: Coordination Mode-Dependent Optical Property and Stability Changes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01538
5887 C. Sivakumar, B. Revathi, V. Balachandran, et al., Molecular structure, spectroscopic, quantum chemical, topological, molecular docking and antimicrobial activity of 3-(4-Chlorophenyl)-5-[4-propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl] (pyridin-4-yl) methanone, J. Mol. Struct., 1224, 129286 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316069
5888 Peng Wang, Panpan Wu, Kun Wang, Longjiu Cheng, Stabilization of the [cyclo‐N5]− anion by Lewis acid‐base interactions, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26473
5889 Jae moon Lee, Sim bum Yuk, Jin woong Namgoong, Jae pil Kim, Mechanofluorochromism of Triphenylamine-BODIPY: Effect of twisted intramolecular charge transfer and restriction in rotation on fluorescence, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820315618
5890 Lingaswamy Kadari, William Erb, Yury S. Halauko, et al., On the N-arylation of acetamide using 2-, 3- and 1’-substituted iodoferrocenes, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/On_the_N-Arylation_of_Acetamide_Using_2-_3-_and_1_-Substituted_Iodoferrocenes/12968147
5891 Zhishan Su, Changwei Hu, Nasir Shahzad, Chan Kyung Kim, Asymmetric Cyanation of Activated Olefins with Ethyl Cyanoformate Catalyzed by Ti(IV)-Catalyst: A Theoretical Study, Catalysts, 10, 1079 (2020) https://www.mdpi.com/2073-4344/10/9/1079/htm
5892 Sifan Wang, Xing Zhang, Fan Qi, et al., Crystal structure analysis of (E)‐N‐(3,5‐dimethylphenyl)‐2‐(substituted benzylidene)thiosemicarbazone: Experimental and theoretical studies, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4138
5893 Muhammad Ashfaq, Georgii Bogdanov, Viktor Glebov, Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1), J. Mol. Struct., 1224, 129309 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316276
5894 Dušan Ćoćić, Ralph Puchta, Rudi van Eldik, Noble guests in organic cages – encapsulation of noble gases by cryptophane, J. Coord. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/00958972.2020.1820494
5895 Yunwen Tao, Linyao Zhang, Wenli Zou, Elfi Kraka, Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C–H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT, Symmetry, 12, 1545 (2020) https://www.mdpi.com/2073-8994/12/9/1545
5896 Siyi Li, S. Cheng, Fumitake Takahashi, Jeffrey S. Cross, Upgrading crude bio-oil by in situ and ex situ catalytic pyrolysis through ZSM-5, Ni2Fe3, and Ni2Fe3/ZSM-5: Yield, component, and quantum mechanism, J. Renew. Sustain. Ener., 12, 053101 (2020) https://aip.scitation.org/doi/full/10.1063/5.0009689#
5897 Khalid Abbiche, Nivedita Acharjee, Mohammed Salah, et al., Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis, J. Mol. Model., 26, 279 (2020) https://link.springer.com/article/10.1007/s00894-020-04547-6
5898 Imen Sayer, Necmi Dege, Houcine Ghalla, Anna Moliterni, Houcine Naïli, Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound, J. Mol. Struct., 1224, 129266 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020315866
5899 Lei Liu, Bingqing Sun, Ran Ding, et al., Al3+ regulated competition between TICT and ESIPT of a chemosensor, J. Lumin., 228, 117657 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320316240
5900 Luyi Ji, Yongtao Wang, Liangliang Huang, et al., Cooperative interactions of copper chloride aggregation in 1- and 3-hexanol solutions for multinuclear catalytic oxidation, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309404
5901 Shuang-Bao Li, Yun Geng, Zhong-Min Su, A theoretical exploration of charge transfer dynamics in PTB7Ir/PC71BM triplet-material-based organic photovoltaics, Org. Elect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1566119920303463
5902 Rodolfo Moreno-Fuquen, María Mercedes Hincapié-Otero, Diana Becerra, et al., Synthesis of 1-aroyl-3-methylsulfanyl-5-amino-1,2,4-triazoles and their analysis by spectroscopy, X-ray crystallography and theoretical calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316355
5903 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01646-1
5904 Alexandra Tsybizova, Eno Paenurk, Vladimir M. Gorbachev, Peter Chen, Perturbation of pyridinium CIVP spectra by N2 and H2 tags: an experimental and BOMD study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06752
5905 Xinyi Li, Wenyou Zhu, Yongjun Liu, Mechanistic Insights into the Oxidative Rearrangement Catalyzed by the Unprecedented Dioxygenase ChaP Involved in Chartreusin Biosynthesis, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01706
5906 Jie Han, Dirk Robert Rehn, Tiago Buckup, Andreas Dreuw, Evaluation of Single-reference DFT-based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07236
5907 Jintu Elizabeth Varghese, Lynnette Joseph, D.Sajan, R.Aarthi, C. Ramachandra Raja, Spectroscopic Investigations on the charge transfer and hydrogen bonding effect of the potential bioactive agent 4-Methyl-Benzyl Ammonium Chloride Hemihydrate: A combined experimental and Quantum Chemical approach, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309295
5908 Hongxin Qiu, Zherui Chen, Guanghui Wang, Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04012
5909 Yuyang Liu, Chuanqun Liu, Jianjun Li, Comparison of Vitamin C and Its Derivative Antioxidant Activity: Evaluated by Using Density Functional Theory, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04318
5910 Zhiwei Cui, Yue Hu, Yukang Zhang, et al., A new triazine-based conjugated polymer from simple monomers with stable photocatalytic hydrogen evolution under visible light, Polymer (2020) https://www.sciencedirect.com/science/article/abs/pii/S0032386120309046
5911 Dezhen Fang, Yanping Wang, Haining Liu, et al., Efficient extraction of Rb+ and Cs+ by a precipitation flotation process with ammonium phosphowolframate as precipitant, Coll. Surf. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0927775720311742
5912 Haiyan Wang, Feng-Ling Liu, The DFT study on neutral molecules with planar tetracoordinate oxygen surrounded by four carbon-based groups, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320305507
5913 Ruize Sun, Mingyu Yu, Guangqian Luo, et al., Theoretical research on reaction of solid sulfur allotropes with elemental mercury, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S138589472033240X
5914 Jing Ma, Yutong Wang, Mingxuan Zhu, et al., Insight into the separation mechanism of acetate anion-based ionic liquids on CO2 and N2: A multi-scale simulation study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220340770
5915 Yan-Zhi Liu, Jian-Bin Zhang, Kun Yuan, Theoretical Prediction on a Novel Reduction-Responsive Nanoring Having a Disulfide Group for Facile Encapsulation and Release of Fullerenes C60 and C70, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03788
5916 M. Salah, M.E. Belghiti, A.O. Aitouna, et al., MEDT Study of the 1,3-DC Reaction of Diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with Protease (Mpro) of nCoV-2, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320305520
5917 Yang Yang, Haoke Zhang, Chin Yi Chen, et al., Water-Mediated Through-Space-Conjugation of Aromatic Groups for Stimuli-Responsive Photoluminescence, Gaint (2020) https://www.sciencedirect.com/science/article/pii/S266654252030031X
5918 Mengshi Wang, Yuanheng Wang, Renjian Hu, et al., An Intrinsic Hydroquinone-Functionalized AIE Core with Dual Sensitivity via Integrated Molecular Design, researchsquare (2020) https://www.researchsquare.com/article/rs-78335/latest.pdf
5919 K. A. Vishnumurthy, K. H. Girish, A. V. Adhikari, Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application, SN Appl. Sci., 2, 1727 (2020) https://link.springer.com/article/10.1007/s42452-020-03523-2
5920 Hui Yang, Di Wu, Hui-Min He, et al., Distinctive Characteristics of Al7Li: A Superatom Counterpart of Group IVA Elements, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01871
5921 Kai Zhang, Yuchen Zhang, Yuying Ma, et al., Solid-State Effect Induced Thermally Activated Delayed Fluorescence with Tunable Emission: A Multiscale Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07152
5922 Jie Zhao, Ting Ji, Xin Xiao, et al., Charge-Inverted Hydrogen-Bridged Bond in HCa(μ-H)3E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02132
5923 Limei Wen, Dan Zhou, Li-Ming Yang, et al., Atomistic Structures, Stabilities, Electronic Properties, and Chemical Bonding of Boron–Aluminum Mixed Clusters B3Al0/−/+, J. Clust. Sci. (2020) https://link.springer.com/article/10.1007/s10876-020-01884-7
5924 Yonggang Liu, Jianjie Xu, Li Han, Theoretical Research on Excited States: Ultraviolet and Fluorescence Spectra of Aromatic Amino Acids, Interdiscip. Sci. (2020) https://link.springer.com/article/10.1007/s12539-020-00395-3
5925 Hongliang Li, Hongyu Wang, Dongping Chen, Zhengshe Kang, Revealing the optical properties of polycyclic aromatic hydrocarbon clusters with surface formyl groups, P. Combust. Inst. (2020) https://www.sciencedirect.com/science/article/pii/S1540748920305770
5926 Rahul Suresh, S. Vijayakumar, Adsorption of greenhouse gases on the surface of covalent organic framework of porphyrin – An ab initio study, Phys. E (2020) https://www.sciencedirect.com/science/article/pii/S1386947720315162
5927 Atazaz Ahsin, Akhtar Ali, Khurshid Ayub, Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; A DFT study, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326320305489
5928 Yiwei Zhang, Maggie Ng, Eugene Yau-Hin Hong, et al., Synthesis and photoswitchable amphiphilicity and self-assembly properties of photochromic spiropyran derivatives, J. Mater. Chem. C (2020) https://pubs.rsc.org/en/content/articlelanding/2020/tc/d0tc03301d/
5929 Andleeb Mehmood, Xiaowei Xu, Xiaohui Kang, Yi Luo, Origin of different chain-end microstructures in ethylene/vinyl halide copolymerization catalysed by phosphine–sulfonate palladium complexes, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03350b/
5930 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study, J. Mol. Model., 26, 287 (2020) https://link.springer.com/article/10.1007/s00894-020-04556-5
5931 Feng‐Yi Zhang, Hong‐Liang Xu, Zhong‐Min Su, The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26478
5932 Shi-Xiong Li, De-Liang Chen, Zheng-Ping Zhang, et al., Study on the ground state properties and excitation properties of C18 under different external electric fields, Acta Phys. Sin., 69, 103101 (2020) https://doi.org/10.7498/aps.69.20200268
5933 Peng Li, Han Jia, Xin Wei, et al., Effects of zwitterionic surfactant adsorption on the component distribution in the crude oil droplet: A molecular simulation study, Fuel, 283, 119252 (2021) https://www.sciencedirect.com/science/article/pii/S0016236120322481
5934 Yong Xia, Mengyao Li, Aixiang Xu, et al., Sensing mechanism of fluorogenic urea with fluoride in solvent media: A new fluorescence quenching mechanism, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520309719
5935 Xue-Mei Chen, Yun-Jie Chu, Chun-Guang Liu, Degradation Mechanism of Benzo[a]pyrene Initiated by the OH Radical and 1O2: An Insight from Density Functional Theory Calculations, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c01448
5936 Hossein Roohi, Alireza Safari, The interplay between anion-π and H-bonding interactions in X−···s-Triazine···(HF)n(HCl)3-n (X = F−, Cl− and CN−) complexes: DFT and DFT-D study, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1827179
5937 Qiuyi Ji, Xinying Cheng, Yijie Wu, et al., Visible light absorption by perylene diimide for synergistic persulfate activation towards efficient photodegradation of bisphenol A, Appl. Catal. B, 282, 119579 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337320309942
5938 P.P. Zamora, K.Bieger, A.Cuchillo, et al., Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316872
5939 Aleksandar M.Oklješa, Olivera R.Klisurić, Synthesis, structural and computational studies of new tetrazole derivatives, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316598
5940 Mahmoud M. Abdelnaby, Kyle Ellis Cordova, Ismail Abdulazeez, et al., A Novel Porous Organic Polymer for the Concurrent and Selective Removal of Hydrogen Sulfide and Carbon Dioxide from Natural Gas Streams, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c14259
5941 Kristina F. Baranova, Aleksei A. Titov, Oleg A. Filippov, et al., Dinuclear Silver(I) Nitrate Complexes with Bridging Bisphosphinomethanes Argentophilicity and Luminescence, Crystals, 10, 881 (2020) https://www.mdpi.com/2073-4352/10/10/881
5942 Changyan Zhu, Huimin Chen, Cong Wang, et al., All Boron atoms in ScB12 Monolayer contribution to Hydrogen Evolution Reaction, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07441
5943 Haibin Qu, Shasha Jin, Junbo Gong, et al., Enhancing Stability and Formulation Capability of Fungicides by Cocrystallization through a Novel Multi-step Slurry Conversion Process, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01038
5944 Mounir Manssouri, Mohamed Znini, Zouhair Lakbaibi, et al., Experimental and computational studies of perillaldehyde isolated from Ammodaucus leucotrichus essential oil as a green corrosion inhibitor for mild steel in 1.0 M HCl, Chem. Pap. (2020) https://link.springer.com/article/10.1007/s11696-020-01353-5
5945 Qiong Wu, Qin-nan Hu, Ming-quan Li, et al., Theoretical design of new bridge-ring insensitive high energy compounds by selected normal Diels-Alder reactions between NH2-substituted oxazoles and NO2/NF2/NHNO2-substituted ethylenes/acetylenes, Def. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S2214914720304529
5946 Qifeng Hou, Shiyao Niu, Can Huang, et al., Decomposition of 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105): From thermodynamics to kinetics, Int. J. Chem. Kin. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.21437
5947 Samira Sabagh, Mohammad Izadyar, Foroogh Arkan, Insight into incident photon to current conversion efficiency in chlorophylls, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26483
5948 Zhong-hua Cui, Chen Chen, Meng-hui Wang, et al., Inverse sandwich complexes of B7M2-, B8M2, and B9M2+ (M=Zr, Hf): The nonclassical M-M bonds embedded in monocyclic boron rings, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03999c
5949 Lijuan Zhang, Bin Yang, Dazhi Li, et al., Appearance of V-encapsulated tetragonal prism motifs in VSi10- and VSi11- clusters, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04101g
5950 Farshid Shahrokhi, Roxana Fazli Estabragh, Yuming Zhao, Synthesis and comparative studies of K-region functionalized pyrene derivatives, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03897k
5951 Jin-Chang Guo, Lin-Yan Feng, Hua-Jin Zhai, Planar tetracoordinate carbon molecules with 14 valence electrons: the examples of CBe4Mn(n-2) (M = Li, Au; n = 1-3) clusters, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03944f
5952 Xingyu Wang, Yan Zhang, Yongsheng Yang, Ying Xue, Mechanism and Diastereoselectivity in Formation of Trifluoromethyl-Containing Spiro[pyrrolidin-3,2’-oxindole] by a Catalyst-free and Mutually Activated [3+2]-Cycloaddition Reaction：A Theoretical Study, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04063k
5953 Chenggang Li, Jie Zhang, Zigang Shen, et al., Investigation of Structure Electronic and Spectral Properties of NiB20- Cluster, Acta Optica Sinica, 40, 2016001 (2020) http://www.opticsjournal.net/Articles/Abstract?aid=OJ1fdd78aa8a3a493e
5954 Li Yan Xu, Yi Zhou, Bin Wang, et al., Theoretical Prediction of Properties of Cyclopenta[b]pyrrol-2-one Derivatives, Russ. J. Phys. Chem. A, 94, 2072 (2020) https://link.springer.com/article/10.1134/S0036024420100313
5955 Karim Hajhoseinzadeh, Reza Ghiasi, Azam Marjani, Theoretical Analysis of Stereoelectronic Effects in the 2,4,6-Trihalo-1,3,5-trioxane and 2,4,6-Trihalo-1,3,5-trithiane Conformers, Russ. J. Phys. Chem. A, 94, 2064 (2020) https://link.springer.com/article/10.1134/S003602442010012X
5956 Liansheng Yang, Chuyi Huang, Ze Yin, et al., Rapid electrochemical reduction of a typical chlorinated organophosphorus flame retardant on copper foam: degradation kinetics and mechanisms, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520327107
5957 Frederik Philippi, Daniel Rauber, Björn Kuttich, et al., Ether Functionalisation, Ion Conformation and the Optimisation of Macroscopic Properties in Ionic Liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03751F
5958 Zhenyuan Teng, Wenan Cai, Wenwen Sim, et al., Photoexcited single metal atom catalysts for heterogeneous photocatalytic H2O2 production: Pragmatic guidelines for predicting charge separation, Appl. Catal. B, 282, 119589 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337320310043
5959 Poojith Nuthalapati, Krishna Murthy Potla, Francisco A. P. Osório, et al., Y-shaped potential third-order nonlinear optical material - 3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: An analysis of structural, spectroscopic and docking studies, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02658a/
5960 Farveh Saberi, Somayeh Ostovar, Roya Behazin, et al., Insight into 6-Aminopenicillanic Acid Structure and Study of the Quantum Mechanical Calculations as the Acid-Base Site onto γ-Fe2O3@SiO2 Core-Shell Nanocomposites and Efficient Catalysts in Multicomponent Reactions, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj02942d/
5961 Christopher Jeyaseelan S., Milton Franklin Benial A., Kaviyarasu K., Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde, J. Mol. Recognit. (2020) https://onlinelibrary.wiley.com/doi/10.1002/jmr.2873
5962 Yi Gao, Yang Zhao, Qingbao Guan, Fuke Wang, A theoretical study for the role of complex in hydrogen abstraction of OH, Chem. Phys. Lett., 759, 138035 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309490
5963 Yifan Jiang, Zhenhang Wang, Zhigang Lei, Gangqiang Yu, Structural effects on thermodynamic behavior and hydrogen bond interactions of water–ionic liquid systems, Chem. Eng. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0009250920307181
5964 Nuthalapati Poojith, Nannapaneni Usha Rani, Krishna Murthy Potla, et al., An analysis of structural, spectroscopic, quantum chemical and in silico studies of ethyl 3-[(pyridin-2-yl)amino]propanoate: A potential thrombin inhibitor, J. Mol. Struct., 1226, 129378 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020316963
5965 Maria G.Khrenova, Alexander V.Nemukhin, Vladimir G.Tsirelson, Discrimination of enzyme–substrate complexes by reactivity using the electron density analysis: peptide bond hydrolysis by the matrix metalloproteinase-2, Mendeleev Commun., 30, 583 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959943620302340
5966 Dan Li, Yong Kang, Significantly promoted SO2 uptake by the mixture of N-methylated ethylene imine polymer and 1-ethyl-3-methylimidazolium tetrazolate, J. Hazard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420320914
5967 Huanfei Xu, Yi Kong, Jianjun Peng, et al., Comprehensive analysis of important parameters of choline chloride-based deep eutectic solvent pretreatment of lignocellulosic biomass, Bioresource. Technol. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0960852420314838
5968 Xing-jie Wang, Yun-kui Li, Hong-cong Song, et al., Phenolic matrix effect on aroma formation of terpenes during simulated wine fermentation – Part I: Phenolic acids, Food Chem., 341, 128288 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0308814620321506
5969 Ning Yan, Cheng Bian, Hongyan Li, et al., Pickering emulsion-templated encapsulation of ammonium dinitramide by graphene sheets for hygroscopic inhibition, Appl. Surf. Sci., 537, 147994 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433220327513
5970 Zhiling Liu, Yan Bai, Ya Li, et al., Unsaturated binuclear homoleptic nickel carbonyl anions Ni2(CO)n− (n = 4−6) featuring double three-center two-electron Ni−C−Ni bonds, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03883k/
5971 Wenyuan Xu, Yan Wang, Suying Li, et al., Study on the mechanism of catalytic synthesis of dimethyldichlorosilane by AlCl3/MIL‐53(Al)@γ‐Al2O3, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6030
5972 Hao Sun, Xiu Yin, Zhi‐Peng Liu, et al., Theoretical insights on the luminescent mechanism of an efficient aggregation‐induced nondoped delayed fluorescence emitter using QM/MM method, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26490
5973 Gabriel L. Silva Rodrigues, Willian R. Rocha, Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans‐[Ru(NH3)4(L)(NO)]2+/3+ and [Ru(salen)(L)(NO)]2+/3+ in different charge and spin states, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26476
5974 A. JARDIN, J. BIELECKI, K. KROL, et al., Study of the mutual dependence between Lower Hybrid current drive and heavy impurity transport in tokamak plasmas. Part 1. Preparatory work and theoretical background, (2020) https://www.ifj.edu.pl/badania/publikacje/raporty/2020/2105.pdf
5975 Susanne M. Tiefenthaler, Verena Streitferdt, Josef Baumann, et al., On the Reactivity of NHCtBuAuCl towards Rb6Cs6Si17: The First Gold‐Silicon Cluster [(NHCtBuAu)6(η2‐Si4)]Cl2·7NH3 and an Imide Capped Gold Triangle (NHCtBuAu)3NHCl, Z. Anorg. Allg. Chem. (2020) https://onlinelibrary.wiley.com/doi/10.1002/zaac.202000275
5976 Xingxing Wei, Lin Chen, Jian-Wei Tang, Yudai Matsuda, Discovery of Pyranoviolin A and Its Biosynthetic Gene Cluster in Aspergillus violaceofuscus, Front. Microbiol (2020) https://www.frontiersin.org/articles/10.3389/fmicb.2020.562063/full
5977 Steve Scheiner, Versatility of the Cyano Group in Intermolecular Interactions, Molecules (2020) https://www.scilit.net/article/46db795ea6cb609eb23f427b69bbbebb
5978 Ritika Srivastava, Sunil K. Gupta, Farha Naaz, et al., Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV, Comput. Biol. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S1476927120307490
5979 Ehsan Shakerzadeh, Fatemeh Kazemimoghadam, Magnesiation of bare and halides encapsulated B40 fullerenes for their potential application as promising anode materials for Mg-ion batteries, Appl. Surf. Sci., 538, 148060 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433220328178
5980 Xin Chi, Ling Luo, Lu Wu, et al., Structures and Spectral Properties of 5-phenyl-5H-benzo[b]phosphindole 5-oxide and its Substituted Derivatives: the Substitutional Effect Study Based on Density Functional Theory Calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S002228602031718X
5981 Zhuo Li, Bing Wang, Guo-Yi Cui, et al., Construction of novel trimeric π-interaction subphthalocyanine-sensitized titanium dioxide for highly efficient photocatalytic degradation of organic pollutants, J. Alloy. Compd., 855, 157458 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925838820338226
5982 Hong-Wei Xi, Sultana Bedoura, Mahasin Alam Sk, Kok Hwa Lim, The disappearance of the stable slightly-bent isomer of germasilaallenes and the appearance of its cyclic isomer, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720304782
5983 Renato Pereira Orenha, Glaucio Régis Nagurniak, Matheus Cachoeira Cola?o, et al., The Simultaneous Recognition Mechanism of Cations and Anions from Macrocyclic–Iodine Structures: Insights from Dispersion corrected–DFT Calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04291a/
5984 Chunyan Zhao, Chang Sun, Hui'e Liang, Pyridone Modified Cellulosic Adsorbent for Selective Segregation of Organic Dyes from Aqueous Solution, Aust. J. Chem. (2020) https://www.publish.csiro.au/CH/CH20228
5985 Yan Wang, Yawei Sun, He Bian, et al., Cyclodextrin Porous Liquid Materials for Efficient Chiral Recognition and Separation of Nucleosides, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c15836
5986 Brahim Bayoud, Leila Barama, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, Shedding light on the factors controlling the mechanism, selectivity and reactivity of the Diels–Alder reactions between substituted pyridinones and ethylenes: a MEDT study, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1828635
5987 Karan Deep Sharma, Preetleen Kathuria, Stacey D. Wetmore, Purshotam Sharma, Can Modified DNA Base Pairs with Chalcogen Bonding Expand the Genetic Alphabet? A Combined Quantum Chemical and Molecular Dynamics Simulation Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04921b/
5988 Yangfeng Xia, Xing Zhang, Long Liu, et al., Highly Efficient Conversion of Ketazines to Pyrazoline Derivatives Catalyzed by FeCl3, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04032
5989 Sheng-Yi Yang, Ya-Kun Wang, Chen-Chen Peng, et al., Circularly Polarized Thermally Activated Delayed Fluorescence Emitters in Through-Space Charge Transfer on Asymmetric Spiro Skeletons, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c08980
5990 Zhiling Liu, Yan Bai, Ya Li, et al., Triply Carbonyl-Bridged Ni2(CO)5 Featuring Triple Three-Center Two-Electron Ni—C–Ni Bonds Instead of Ni≡Ni Triple Bond, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02334
5991 Salini Senthil, Sabyasachi Chakraborty1, Raghunathan Ramakrishnan, Troubleshooting Unstable Molecules in Chemical Space, Arxiv (2020) https://arxiv.org/pdf/2010.02635.pdf
5992 Xiang Li, Yongli Shen, Mengke Ge, et al., Visualization of Shallow‐Groove Expansion of Au(111) Facet under Methane Pyrolysis, Adv. Mater. Interf. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.202001245
5993 Jun Luo, Yani Liu, Changzheng Fan, et al., Unveiling real active site for photocatalytic H2O2 evolution: A combined experimental and DFT-TDDFT study, ResearchSquare (2020) https://assets.researchsquare.com/files/rs-84216/v1/348b8ffe-a9dd-4ed9-847f-9be54df2ca25.pdf
5994 Xin Li, Shuaibo Zeng, Gowri Manohari Arumugam, et al., Effects of alkali additives in saturated LiNO3 aqueous electrolyte for improvement in cycling stability of polyimide anode, J. Power Sources, 477, 229040 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0378775320313379
5995 Aditya Nandy, Heather J. Kulik, Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Why_Conventional_Design_Rules_for_C_H_Activation_Fail_for_Open-Shell_Transition-Metal_Catalysts/13043156
5996 Ling Di, Zhengqiang Xia, Honghao Wang, et al., Switchable and adjustable AIE activity of Pt(II) complexes achieving swift-responding and highly sensitive oxygen sensing, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520313344
5997 Ana J.Z. Londero, Nahum R. Pineda, Vinícius Matos, et al., Synthesis and Characterization of Aryltellurium Compounds including Mixed-Valence Derivatives − Evaluation of Te⋅⋅⋅S, Te⋅⋅⋅X and X⋅⋅⋅X (X = Br, I) Interactions, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022328X20304563
5998 Yan Huang, Qian Zhang, Le-Wu Zhan, et al., Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials, J. Mol. Model., 26, 298 (2020) https://link.springer.com/article/10.1007/s00894-020-04555-6
5999 Haiyan Wang, Feng-Ling Liu, (C═C═C═C)@C60: A Bonding C60-Endohedral Molecular Allotrope of Carbon, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04233
6000 J. César Cruz, Ponciano García-Gutierrez, Rafael A. Zubillaga, et al., Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target, Chapter 4 of Frontiers in Computational Chemistry, Vol. 5 (2020) https://www.eurekaselect.com/185831/chapter/implementation-of-the-molecular-electrostatic-potential-over-gpus%3A-large-systems-as-main-targe
6001 Yepeng Xiang, Pan Li, Shaolong Gong, et al., Acceptor plane expansion enhances horizontal orientation of thermally activated delayed fluorescence emitters, Sci. Adv. (2020) https://advances.sciencemag.org/content/advances/6/41/eaba7855.full.pdf
6002 Celina Sikorska, Nicola Gaston, N4Mg6M (M = Li, Na, K) superalkalis for CO2 activation, J. Chem. Phys., 153, 144301 (2020) https://aip.scitation.org/doi/full/10.1063/5.0025545
6003 Luis R. Domingo, Nivedita Acharjee, Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry, Chapter 5 of Frontiers in Computational Chemistry (2020) https://www.eurekaselect.com/185832/chapter/molecular-electron-density-theory%3A-a-new-theoretical-outlook-on-organic-chemistr
6004 Ce Zhou, The Structure and Properties of Weakly Bound Clusters, PhD thesis of University of Waterloo (2020) https://uwspace.uwaterloo.ca/bitstream/handle/10012/16428/Zhou_Ce.pdf?sequence=5
6005 Qiujun Lu, Hu Dong, Jiali Hu, et al., Insight into the Effect of Ligands on the Optical Properties of Germanium Quantum Dots and Their Applications in Persistent Cell Imaging, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c02477
6006 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study, Phys. E (2020) https://www.sciencedirect.com/science/article/pii/S1386947720315411
6007 Zouaoui Setifi, Néstor Cubillán, Christopher Glidewell, et al., Analysis of supramolecular interactions directing crystal packing of a trans,trans,trans-[diaquabis(4-quinolin-3-yl)-4H-1,2,4-triazole)bis(tricyanomethanide)iron(II)] complex: A combination of XRD, MEP, NBO, QTAIM, and NCI analyses, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020317531
6008 Abhishek Sirohiwal, Frank Neese, Dimitrios A. Pantazis, Protein Matrix Control of Reaction Center Excitation in Photosystem II, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/full/10.1021/jacs.0c08526
6009 Xin He, Donghai Yu, Jingyi Wu, Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420309799
6010 Ana L. Popovic, Jelena D. Rusmirovic, Zlate Velickovic, Tihomir Kovacevic, et al., Kinetics and column adsorption study of diclofenac and heavy-metal ions removal by amino-functionalized lignin microspheres, J. Ind. Eng. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1226086X20304421
6011 Ying Gao, Chao Wang, Weijie Chi, Xiaogang Liu, Molecular Origins of Heteroatom Engineering on the Emission Wavelength Tuning, Quantum Yield Variations and Fluorogenicity of NBD‐like SCOTfluors, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202000966
6012 Fernando M. Carvalho, Alessandra Sofia Kiametis, Alan Leonede Araújo Oliveira, et al., Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: an integrated experimental-theoretical investigation, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386142520310283
6013 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, Effects of microplastic on arsenic accumulation in Chlamydomonas reinhardtii in a freshwater environment, J. Harzard Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420322226
6014 Fenfen Ma, Xiaoyan Zheng, Jing Xie, Zesheng Li, Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26491
6015 Haydar A. Mohammad‐Salim, Nivedita Acharjee, Luis R. Domingo, Hassan H. Abdallah, A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26503
6016 Chuang Yao, Yezi Yang, Lei Li, et al,. Elucidating the Key Role of the Cyano (−C≡N) Group to Construct Environmentally Friendly Fused-Ring Electron Acceptors, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08022
6017 Naying Ping, Huaiyu Zhang, Lingpeng Meng, Yanli Zeng, Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01656-z
6018 Eunkyung Cho, Lei Liu, Veaceslav Coropceanu, Jean-Luc Brédas, Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters, J. Chem. Phys., 153, 144708 (2020) https://aip.scitation.org/doi/full/10.1063/5.0028227
6019 Jorge Gutiérrez-Flores, S. E. Pérez-Figueroa, Roxana M. del Castillo, et al., Stability of spherical molecular complexes: a theoretical study of self-assembled M12L24 nanoballs, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01639-0
6020 He Zhao, Ling Di, Shu-Wei Wang, et al., Synergistic Size Effect of MOF Cavity/Encapsulated Luminescent Modules Significantly Boosts Nitro-Aromatic Vapors Distinction via a Three-Dimensional Ratiometric Sensing, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520313721
6021 Gisele A.Medeiros, José R.Correa, Lorena P.de Andrade, A Benzothiadiazole-Quinoline Hybrid Sensor for Specific Bioimaging and Surgery Procedures in Mice, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520313459
6022 Kailu Zheng, Xuemei Yang, Fan Ni, et al., Multicolor Ultralong Room-Temperature Phosphorescence from Pure Organic Emitters by Structural Isomerism, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720334331
6023 Daria A. Lukina, Alexandra A. Skatova, Vladimir G. Sokolov, et al., Low-coordinate Sm(ii) and Yb(ii) complexes derived from sterically-hindered 1,2-bis(imino)acenaphthene (ArBIG-bian), Dalton Trans. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/dt/d0dt02963g
6024 Siddhiben Kediya, Anu Manhas, Mohsin Y.Lone, Prakash C.Jha, A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020317580
6025 Maria Karelou, Vasileios Kourafalos, Athanasia P. Tragomalou, et al., Synthesis, Biological Evaluation and Stability Studies of Some Novel Aza-Acridine Aminoderivatives, Molecules (2020) https://www.scilit.net/article/1a1a1bc3cf2112cab84b2e702913e699
6026 J. Jayasudha, V. Balachandran, B. Narayana, Molecular Docking, Spectroscopic, and Computational Studies of 2-{3-(4-Chlorophenyl)-5-[4-(Propan-2-yl) Phenyl]-4, 5-Dihydro-1H-Pyrazol-1-yl}-1, 3-Thiazol-4(5H)-One, Polycycl. Aromat. Comp. (2020) https://www.tandfonline.com/doi/abs/10.1080/10406638.2020.1830810
6027 Ranran Hou, Keliang Pang, Zongqing Bai, et al., Study on carboxyl groups in direct liquefaction of lignite: Conjoint analysis of theoretical calculations and experimental methods, Fuel., 286, 119298 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236120322948
6028 Ledong Zhu, Jie Zhou, Qingzhu Zhang, et al., Computational Study on the Metabolic Activation Mechanism of PeCDD by Cytochrome P450 1A1, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420322664
6029 Hui-Yu Jiang, Xiao-Dong Hu, Jun-Jiang Zhu, et al., Studies on the photofading of alizarin, the main component of madder, Dyes Pigments, 185, 108940 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720820316375
6030 Li Lu, Cui Xiu-Hua, Cao Hai-Bin, et al., Structural evolution and magnetic properties of ScLin (n = 2–13) clusters: A PSO and DFT investigation, Chin. Phys. B (2020) http://cpb.iphy.ac.cn/article/2020/2034/cpb_29_7_077101.html
6031 Yunfan Yang, Wei Shi, Yunpeng Chen, et al., The direct evidence for ESPT route and ICT emission of N6-Methyladenine in aqueous solution, J. Lumin., 229, 117698 (2021) https://www.sciencedirect.com/science/article/pii/S0022231320316653
6032 Dongju Chen, Weiqi Duan, Yingying He, et al., Porous Membrane with High Selectivity for Alkaline Quinone-Based Flow Batteries, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c13172
6033 Tariq A. Altalhi, Khaled Alswat, Walaa F. Alsanie, et al., Chloroquine and hydroxychloroquine inhibitors for COVID-19 sialic acid cellular receptor: Structure, hirshfeld atomic charge analysis and solvent effect, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020317749
6034 Alexander Isaev, The unique C(sp3)...Hal-Me interaction in complexes of alkyl carbanions with metal halides. Violation of the fundamental rules of the molecular forces theory, ResearchGate (2020) DOI: 10.13140/RG.2.2.21051.23840
6035 Lijing Gong, Cheng Ma, Tiejun Liu, et al., Theoretical study on functionalized acrylonitrile compounds with large second-order nonlinear optical response, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04575f/
6036 Lan‐Qin Chai, Li‐Yan Xu, Xiao‐Fang Zhang, Yao‐Xin Li, Two dinuclear copper (II) and nickel (II) complexes based on 4‐(diethylamino)salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial, Hirshfeld surfaces analyses, and time‐dependent density functional theory calculations, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6068
6037 Jules Tshishimbi Muya, Bienfait Kabuyaya Isamura, Issofa Patouossa, et al., Structure, stability and bonding of the leapfrog B240,±1,±2, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26434
6038 Dan Li, Changyan Zhu, Min Zhang, 1,2-dimethyl-3-propylimidazolium iodide as a multiple-functional redox mediator for Li-O2 batteries: In situ generation of a “self-defensed” SEI layer on Li anode, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720334598
6039 Yan-Zhen Zheng, Yu Zhou, Hong-Yan He, et al., Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220331809
6040 Luis R. Domingo, Nivedita Acharjee, Haydar A. Mohammad-Salim, Understanding the Reactivity of Trimethylsilyldiazoalkanes Participating in [3+2] Cycloaddition Reactions towards Diethylfumarate with a Molecular Electron Density Theory Perspective, Organics, 1, 3 (2020) https://www.mdpi.com/2673-401X/1/1/2
6041 Kexin Zheng, Long Jiang, Shitao Yu, et al., The design and synthesis of high efficiency adsorption materials for 1,3-propanediol: physical and chemical structure regulation, RSC Adv., 10, 3808 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06167k
6042 Pengfei Hao, Yi Xu, Junju Shen, Yunlong Fu, Effect of Positional Isomerism on Electron-Transfer Photochromism and Photoluminescence of Two Pyromellitic Diimide-Based Organic Molecules, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820316387
6043 Ekaterina A. Stroganova, Sergey I. Troyanov, Igor V. Morozov, Alexey N. Kuznetsov, Bismuth Polycations Revisited: Alternative Synthesis and Electronic Structure of Bi6Br7, and Bonding in Main-Group Polyatomic Ions from a Direct Space Perspective, Crystals, 10, 940 (2020) https://www.mdpi.com/2073-4352/10/10/940/htm
6044 Nimya Ann Mathews, M.R. Prathapachandra Kurup, In vitro biomolecular interaction studies and cytotoxic activities of copper(II) and zinc(II) complexes bearing ONS donor thiosemicarbazones, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6056
6045 Xue Chen, Shaohui Zheng, On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26511
6046 Huang Rongyi, Shen Qiong, Zhang Chao, et al., Studies on the Mechanism of the Transition Metal-Catalyzed Reaction of Organonitrile with Sodium Azide, Acta Chim. Sin., 78, 565 (2020) http://sioc-journal.cn/Jwk_hxxb/CN/10.6023/A20030084
6047 Li Zhewei, Wang Qianyue, Pu Min, et al., Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation, Acta Chim. Sin., 78, 437 (2020) http://sioc- journal.cn/Jwk_hxxb/CN/10.6023/A19110413
6048 Elahe Ehsani, Fahimeh Shojaie, DFT computational investigation of the reaction behavior of polyamidoamine dendrimer as nanocarrier for delivery of melphalan anticancer drug, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220357585
6049 M. Malar Wezhli, G. Srinivasan, S. Muthu, Rinnu Sara Saji, Spectroscopic theoretical studies and wave function analysis on 1-Phenyl sulfonyl Pyrrole with quantum chemical computation techniques, Materialstoday Proc. (2020) https://www.sciencedirect.com/science/article/pii/S2214785320367754
6050 Stefano Borocci, Felice Grandinetti, Nico Sanna, et al., Complexes of Helium with Neutral Molecules: Progress toward a Quantitative Scale of Bonding Character, (2020) https://iris.unito.it/retrieve/handle/2318/1758721/668606/He%28M%29_Text.pdf
6051 Chao Qin, Xiaojie Hu, Bing Yang, et al., Amino, Nitro, Chloro, Hydroxyl and Methyl Substitutions May Inhibit the Binding of PAHs with DNA, Environ. Pollut. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0269749120364873
6052 Clemence Ansbert, Alexander Pogrebnoi, Tatiana Pogrebnaya, High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties, SN Appl. Sci., 2, 1843 (2020) https://link.springer.com/article/10.1007/s42452-020-03670-6
6053 Vinícius Vaz da Cruz, Sebastian Eckert, Alexander Föhlisch, TD-DFT Simulations of K-edge Resonant Inelastic X-ray Scattering within the Restricted Subspace Approximation, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP04726K
6054 谭彦威, CL-20/硝基咪唑共晶的制备、表征及性能研究, 中北大学学位论文 (2020) http://cdmd.cnki.com.cn/Article/CDMD-10110-1020037535.htm
6055 Hai Chao Ren, Lin Xiang Ji, Tu Nan Chen, et al., Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c06251
6056 Da-GangZhou, Mechanisms of Csp3-H functionalization of acetonitrile or acetone with coumarins: A DFT investigation, Mol. Catal., 498, 111246 (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468823120305095
6057 Hui Mao, Zijiang Chen, Longjiu Cheng, Kun Wang, The activity and reversibility of intramolecular B/N Frustrated Lewis Pairs in the hydrogenation, Int. J. Hydrogen Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920337216
6058 Hong-Lei Xu, Nikolay V. Tkachenko, Zi-Chuan Wang, et al., A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps, Nat. Commun., 11, 5286 (2020) https://www.nature.com/articles/s41467-020-19079-z
6059 Tooba Afshari, Mohsen Mohsennia, Mahdi Rezaei Sameti, et al., A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01662-1
6060 Mohamed El-Massaoudi, Smaail Radi, Morad Lamsayah, et al., Ultra-fast and highly efficient hybrid material removes Cu(II) from wastewater: kinetic study and mechanism, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959652620348010
6061 Andleeb Mehmood, Xiaowei Xu, Waseem Raza, et al., Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers, Polymers, 12, 2401 (2020) https://www.mdpi.com/2073-4360/12/10/2401
6062 Mohsen Doust Mohammadi, Idris H. Salih, Hewa Y. Abdullah, The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Mol. Simul. (2020) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1834103
6063 Yanmei He, Zhenyang Qiao, Xinyi Cai, et al., Pyridine-Based Bipolar Hosts for Solution-Processed Bluish-Green Thermally Activated Delayed Fluorescence Devices: A Subtle Regulation of Chemical Stability and Carrier Transportation, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c14123
6064 Minghuey Shieh, Yu-Huei Li, Chia-Hsien Lin, Tzu-Yen Sun, Low-Valent, Multiply Bonded, Trigonal-Planar Sb Complex: Rational Syntheses, Dual Acidic/Basic Properties, and Unexpected Semiconducting Characteristics, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02820
6065 Bowen Han, Christine M. Isborn, Liang Shi, Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge, Models, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Determining_Partial_Atomic_Charges_for_Liquid_Water_Assessing_Electronic_Structure_and_Charge_Models/13103525
6066 Muhan Chen, Shunling Li, Ci Jin, et al., Removal of metal-cyanide complexes and recovery of Pt(II) and Pd(II) from wastewater using an alkali–tolerant metal-organic resin, J. Hazard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420323050
6067 Rezvan Alvand, M. Rezaei-Sameti, The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study, Adsorption (2020) https://link.springer.com/article/10.1007/s10450-020-00278-5
6068 Shuai Hou, Congcong Zhang, Bin Jiang, et al., Investigation of Highly Efficient and Reversible Absorption of SO2 Using Ternary Functional Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c05480
6069 Qian Xie, Yikun Liu, Xunfan Liao, et al., Isomeric Effect of Wide Bandgap Polymer Donors with High Crystallinity to Achieve Efficient Polymer Solar Cells, Macromol. Rapid Commun. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000454
6070 Jiewen Shen, Jonas Elm, Hong-Bin Xie, et al., Structural Effects of Amines in Enhancing Methanesulfonic Acid-Driven New Particle Formation, Environ. Sci. Technol. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.est.0c05358
6071 Sirajuddin Sarkar, Sourav Ranjan Ghosh, Paula Brandão, Atish Dipankar Jana, Role of imidazole edge to edge supramolecular interaction in the crystal packing of Cu(II)(SCN−)2(imidazole)2 complex: A novel variety of supramolecular interaction revealed by CCDC database analysis and explored through DFT computational studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318287
6072 Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo & Jeanet Conradie, The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media, J. Mol. Model., 26, 312 (2020) https://link.springer.com/article/10.1007/s00894-020-04574-3
6073 Yuxing Fan, Liangliang Huang, Ligui Wu, et al., Adsorption of sulfonamides on biochars derived from waste residues and its mechanism, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420322810
6074 Xiyuan Sun, Pengfei Yin, Kaiming Wang, Gang Jiang, CCSD (T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr), Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/abc3b1/meta
6075 Renli Yin, Yanxi Chen, Jiayue Hu, et al., Complexes of Fe(III)-organic pollutants that directly activate Fenton-like processes under visible light, Appl. Catal. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0926337320310808
6076 Limei Wen, Guoliang Li, Li-Ming Yang, Eric Ganz, Structural evolution in boron-based clusters B5Aln0/-/+ (n = 1–4): Al atoms transition from the periphery of the planar W-shaped B5 ring to the vertex of the bipyramid, Eur. Phys. J. D, 74, 223 (2020) https://link.springer.com/article/10.1140/epjd/e2020-10409-8
6077 Wenjia Kong, Qinyan Yue, Yue Gao, et al., Enhanced photodegradation of sulfadimidine via PAA/g-C3N4-Fe0 polymeric catalysts under visible light, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720335804
6078 Weiguo Sun, Dongliang Kang, Bole Chen, et al., Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c05197
6079 Juan Li, Liangjie Wang, Yongqiang Liu, et al., Removal of Berberine from Wastewater by MIL-101(Fe): Performance and Mechanism, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03422
6080 Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, et al., New potential stable structures of XMgn (X = Ge, C, Sn; n=2-12) clusters: XMg8 with high stability, J. Phys.: Condens. Matter (2020) https://iopscience.iop.org/article/10.1088/1361-648X/abc401/meta
6081 Hongyi Pan, Ping Kou, Jie Yang, et al., A novel approach for efficient extraction and enrichment of phytochemicals with CO2-based switchable-solvent from pigeon pea leaves, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959652620346734
6082 Leandro D. Mena, D. M. A. Verab, María T. Baumgartner, Impact of benzannulation on ESIPT in 2-(2′-hydroxyphenyl)-oxazoles: a unified perspective in terms of excited-state aromaticity and intramolecular charge transfer, RSC Adv., 10, 39049 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra05802e
6083 Vladislav A. Budevich, Sergei V. Voitekhovich, Alexander V. Zuraev, et al., Mesoionic tetrazolium-5-aminides: Synthesis, Molecular and Crystal Structures, UV-Vis Spectra, and DFT Calculations, Beilstein Arch., 2020122 (2020) https://doi.org/10.3762/bxiv.2020.122.v1
6084 Md. Rakib Hossain, Md. Mehade Hasan, Maliha Nishat, et al., DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220357147
6085 Alexander J. Gillett, Alberto Privitera, Rishat Dilmurat, et al., The role of charge recombination to spin-triplet excitons in non-fullerene acceptor organic solar cells, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2010/2010.10978.pdf
6086 Lily Arrué, Ricardo Pino‐Rios, On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He – Rn; X = F – I), J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26440
6087 Mohammad Sayed Alam, Dong-Ung Lee, Molecular Structure, Spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) Properties and Quantum Chemical Analyses of Azomethine Derivative of 4-Aminoantipyrine, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318275
6088 Nailton Martins Rodrigues, José Diogo Lisboa Dutra, João B. L. Martins, Ricardo Oliveira Freire, IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26510
6089 Olga B. Ryabchenko, Larisa. A. Kuarton, Irina V. Svistunova, New Evidence On Non-Covalent Interactions In Crystalline Halo-Substituted Boron Difluoride Acetylacetonates From Vibrational Spectra, Model Calculations And Visualization Program Tools, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318470
6090 Ricardo R. Ternavisk, Vitor S. Duarte, Jean M. F. Custódio, et al., Halogen bonds on substituted dibromonitrobenzene derivatives, J. Mol. Model., 26, 319 (2020) https://link.springer.com/article/10.1007/s00894-020-04566-3
6091 Jonathan Collard, Jia-Li Chen, Helen Steele, Nikolas Kaltsoyannis, Embedded Cluster Study of the Co-Adsorption of HCl and H2O on PuO2 Surfaces, J. Nucl. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022311520312319
6092 Binghui Duan, Ning Liu, Xianming Lu, et al., Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study, Sci. Rep., 10, 18292 (2020) https://www.nature.com/articles/s41598-020-75281-5
6093 Chen Zhu, Jing-Pei Cao, Xiao-Bo Feng, Theoretical Insight into the Hydrogenolysis Mechanism of Lignin Dimer Compounds Based on Experiments, Renew. Energ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0960148120316608
6094 Wei Wang, Ziming Zhou, Haipei Shao, et al., Cationic covalent organic framework for efficient removal of PFOA substitutes from aqueous solution, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720336317
6095 Etem Kose, The detailed electronic structure, spectroscopic features, and reactivity of dimethylanisoles, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020318329
6096 Jiaqi Wang, Youxuan Ni, Junxiang Liu, et al., Room-Temperature Flexible Quasi-Solid-State Rechargeable Na–O2 Batteries, ACS Cent. Sci. (2020) https://pubs.acs.org/doi/full/10.1021/acscentsci.0c00849
6097 Gangqiang Yu, Chengna Dai, Bin Wu, et al., Chlorine drying with hygroscopic ionic liquids, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S2468025720301916
6098 Shikun Li, Yong Li, Marcus Bäumer, Lyudmila V. Moskaleva, Assessment of PBE+U and HSE06 methods and determination of optimal parameter U for the structural and energetic properties of rare earth oxides, J. Chem. Phys., 153, 164710 (2020) https://aip.scitation.org/doi/full/10.1063/5.0024499
6099 Aleksey E. Kuznetsov, Review of research of nanocomposites based on graphene quantum dots, Phys. Sci. Rev. (2020) https://www.degruyter.com/view/journals/psr/ahead-of-print/article-10.1515-psr-2019-0135/article-10.1515-psr-2019-0135.xml
6100 Minghao Li, Meijin Du, Ruihao Sun, et al., Application of a 2D-QSAR with a sine normalization method for the biodegradation of fluoroquinolones to poison cyanobacteria, Environ. Sci. Pollut. Res. (2020) https://link.springer.com/article/10.1007/s11356-020-11366-y
6101 Jian-Qing Qi, Lei Jiao, DFT Study on the Mechanism of 4,4′-Bipyridine-Catalyzed Nitrobenzene Reduction by Diboron(4) Compounds, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01963
6102 Chen Guo, Chong Wang, The effect of charge on the dihydrogen storage capacity of Sc2–C6H6, Int. J. Hyd. Energ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920337708
6103 Yang Liu, Yuanyuan He, Yonggang Yang, Yufang Liu, et al., Theoretical study on the detailed excited state triple proton transfer mechanism of cyclic 6-Azaindole trimer, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420310484
6104 Saima Kamaal, Mohammad Usman, Mohd Afzal, et al., A new copper(II)-based layered coordination polymer: crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT), Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720305386
6105 Benson Joseph, Rini Prakash, Ranjit Bag, Sundargopal Ghosh, “Triple-Decker Sandwich” Containing Planar {B2E2Pd} Ring (E = S or Se), Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02062
6106 Clovis Kabé, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, et al., Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01670-1
6107 Fuming Li, Shilie Pan, Zhihua Yang, Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01056
6108 Muhammad Yar, Ahmed Bilal Shah, Muhammad Ali Hashmi, Khurshid Ayub, Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj03752d/
6109 Fengxiao Hou, Jing Jin, Dunyu Liu, et al., Understanding CO Heterogeneous Adsorption on the Reduced CaSO4(010) Surface for Chemical-Looping Combustion: A First-Principles Study, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c03732
6110 Hossein Sabet‐Sarvestani, Mohammad Izadyar, Hossein Eshghi, Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26512
6111 Christian Zurhelle, Tilmann Harder, Urban Tillmann, Jan Tebben, In Silico Modeling of Spirolides and Gymnodimines: Determination of S Configuration at Butenolide Ring Carbon C-4, Toxins, 12, 685 (2020) https://www.mdpi.com/2072-6651/12/11/685
6112 M. Habib Rahuman, S. Muthu, M. Malar Wezhli, Julie Charles, H. Umamahesvarid, Vibrational (FT-IR, FT Raman), electronic and docking studies and wave function analysis with quantum chemical computation on 3-Bromophenyl acetic acid: A potential amidase inhibitor, Materials Today Procced. (2020) https://www.sciencedirect.com/science/article/pii/S2214785320372886
6113 Fan Zhang, Tiantian Li, Wanting Chen, et al., High-Performance Anion Exchange Membranes with Para-Type Cations on Electron-Withdrawing C═O Links Free Backbone, Macromolecules (2020) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c01710
6114 Chaozheng Li, Yonghua Cao, Bo Hu, Yongfeng Li, Unraveling the effect of fluorine substitution on the hydrogen bonding interaction in the complexes of fluorosubstituted pyridines and acetic acid, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4151
6115 Brian C. Ferrari, Chris J. Bennett, A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2O y (y = 3, 4) species, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1837404
6116 Kohei Susukida, Leonardo I. Lugo-Fuentes, Shozo Matsumae, et al., A Digallane Gold Complex with a 12-Electron Auride Center: Synthesis and Computational Studies, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00557
6117 Labanya Bhattacharya, Sagar Sharma, Sridhar Sahu, Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26524
6118 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Molecular_Mechanism_of_Light-Induced_Acceleration_of_the_Adenosine_Triphosphate_Conversion_to_the_Cyclic_Adenosine_Monophosphate_Catalyzed_by_the_Photoactivated_Adenylyl_Cyclase_bPAC/13139723
6119 Fluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyond
6120 Jaime Ponce-de-León, Rebeca Infante, Marı́a Pérez-Iglesias, Pablo Espinet, Fluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyond, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02513
6121 Ruijing Wang, Canlin Luo, Qingzhong Li, Steve Scheiner, Unusual substituent effects in the Tr···Te triel bond, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26526
6122 Jie Feng, Hongshuai Wang, Nopporn Rujisamphan, Youyong Li, Theoretical Design of Dithienopicenocarbazole-Based Molecules by Molecular Engineering of Terminal Units Toward Promising Non-fullerene Acceptors, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.580252/full
6123 B.Pramodh, K.N.Chethan Prathap, M.K.Hema, et al., Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319013
6124 Guijie Zhao, Yunfan Yang, Chengyuan Zhang, The theoretical study of excited-state intramolecular proton transfer of N, N,-bis (salicylidene)-(2-(3″4′-diaminophenyl) benzothiazole), J. Lumin., 230, 117741 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317087
6125 Abdelmalek Khorief Nacereddine, A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate, J. Mol. Model., 26, 328 (2020) https://link.springer.com/article/10.1007/s00894-020-04585-0
6126 Shoutao Ma, Jiyan Liu, Wei Xu, et al., Experiment and simulation for CO2 capture using low transition temperature mixtures as solvents, Int. J. Greenh. Gas Con., 103, 103178 (2020) https://www.sciencedirect.com/science/article/abs/pii/S1750583620306034
6127 Lidan Xiao, Yong Liu, Xiaoying Ren, Bing Yan, The spectroscopic and transition properties of phosphor selenium: MRCI+Q study including spin-orbit coupling, J. Quant. Spectrosc. Ra. (2020) https://www.sciencedirect.com/science/article/abs/pii/S002240732030950X
6128 Yue Fang, Ying-Chen Duan, Yun Geng, et al., Theoretical study on the photocyclization reactivity mechanism in a diarylethene derivative with multicolour fluorescence modulation, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308212
6129 Yihan Zhen, Cuijuan Zhang, Jiashu Yuan, et al., Ferrocene/anthraquinone based bi-redox molecule for symmetric nonaqueous redox flow battery, J. Power Sources (2020) https://www.sciencedirect.com/science/article/abs/pii/S0378775320314269
6130 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, Photovoltaic and spectroscopic properties of bacteriochlorin-based photosensitizer: molecular approach, Res. Chem. Intermed. (2020) https://link.springer.com/article/10.1007/s11164-020-04317-2
6131 Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortés-Arriagada, A first-principles description of the stability of transition-metal doped phosphorene nanosheets, Surf. Interf., 21, 100786 (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468023020307781
6132 Rao Aqil Shehzad, Javed Iqbal, Khurshid Ayub, et al., Enhanced Linear and Nonlinear Optical Response of Superhalogen (Al7) Doped Graphitic Carbon Nitride (g-C3N4), Optik (2020) https://www.sciencedirect.com/science/article/abs/pii/S0030402620317393
6133 Shanjun Chen, Jiangle Zhang, Zhenhang Jin, et al., Aromaticity Criterion Is Not the Only Factor to Decide the Ring Stability of Boron Oxide Families: c-M2O2–/0 Clusters (M = B, Al, Ga, and In), Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02028
6134 Lifen Chen, Ji-Hua Tan, Zhiwen Yang, et al., High contrast temperature-responsive luminescence materials from purely organic molecule with persistent room-temperature phosphorescence, J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320316987
6135 Zhuo Li, Kun Chen, Zhou Chen, et al., Removal of malachite green dye from aqueous solution by adsorbents derived from polyurethane plastic waste, J. Environ. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2213343720310538
6136 Zhenwei Niu, Mei Tang, Nina Ge, Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters. Ab initio study combining the particle swarm optimization algorithm, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04332j/
6137 Jun Lu, Qinghua Lu, Xiaojun Li, Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory, Theor. Chem. Acc., 139, 172 (2020) https://link.springer.com/article/10.1007/s00214-020-02679-9
6138 Crevain Souop Tala Foadin, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, et al., DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH, J. Mol. Model., 26, 327 (2020) https://link.springer.com/article/10.1007/s00894-020-04592-1
6139 P. K. Sruthi, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Unusual blue to red shifting of C–H stretching frequency of CHCl3 in co-operatively P⋯Cl phosphorus bonded POCl3–CHCl3 heterodimers at low temperature inert matrixes, J. Chem. Phys., 153, 174305 (2020) https://aip.scitation.org/doi/full/10.1063/5.0031162
6140 Tianwei Mu, Yu Xi, Manhong Huang, Gang Chen, Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory, J. Mol. Model., 26, 334 (2020) https://link.springer.com/article/10.1007/s00894-020-04578-z
6141 Ting-ting Cao, Tie-fu Xu, Feng-xia Deng, et al., Reactivity and mechanism between ·OH and phenolic pollutants: Efficiency and DFT calculation, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308224
6142 Tanushree Sutradhar, Anirban Misra, The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules, RSC Adv., 10, 40300 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra02193h
6143 Rui Zhao, Li Sheng, Kunqi Gao, Theoretical prediction of Xe-containing polymer, Mol. Phys. (2020) https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1842532
6144 Attia S.Attia, Khalifa A.Alfallous, M.F.El-Shahat, A Novel Quinoxalinedione-bicapped Tri-ruthenium Carbonyl Cluster [Ru3(μ-H)2(CO)6(μ3-HDCQX)2]: Synthesis, Characterization, Anticancer Activity and Theoretical Investigation of Ru−Ru and Ru−Ligand Bonding Interactions, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720305465
6145 Qiang Zhao, Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge), J. Mol. Model., 329 (2020) https://link.springer.com/article/10.1007/s00894-020-04596-x
6146 Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin, Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease, Supercomputing Frontiers and Innovations, 7, 33 (2020) https://www.superfri.org/superfri/article/view/327
6147 Tianyu Zhu, Troy Van Voorhis, Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Understanding_the_Dipole_Moment_of_Liquid_Water_from_a_Self-Attractive_Hartree_Decomposition/13184261/1
6148 Hai-Long Yang, Zhao-Hui Li, Pei-Pei Liu, et al., Metal-Free White Light-Emitting Fluorescent Material Based on Simple Pillar[5]arene-tripodal Amide System and Theoretical Insights on Its Assembly and Fluorescent Properties, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c02120
6149 Ruonan Wang, Penghui Yuan, Dezhi Yang, et al., Structural Features and Interactions of New Sulfamethazine Salt and Cocrystal, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319104
6150 Naveen Kosar, Khurshid Ayub, Tariq Mahmood, Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320305830
6151 Xiangyu Sun, Ming Gong, Mengmeng Huang, et al., “One-Pot” Synthesis of γ-Pyrones from Aromatic Ketones/Heteroarenes and Carboxylic Acids, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c01924
6152 Zhipeng Wang, Yixiang Zhang, Jingjing Liu, et al., From “S” to “O”: experimental and theoretical insights into the atmospheric degradation mechanism of dithiophosphinic acids, RSC Adv., 10, 40035 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra08841b
6153 A.Viji, B.Revathi, V.Balachandran, et al., Analysis of spectroscopic, quantum chemical calculations, molecular docking, RDG, ELF, anticancer and antimicrobial activity studies on bioactive molecule 2-[3-(4-Chlorophenyl)-5-(4-(propane-2-yl) phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazol, Chem. Data Collect. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020302901
6154 Pin Wang, Lingjun Bu, Yangtao Wu, et al., Mechanistic insight into the degradation of ibuprofen in UV/H2O2 process via a combined experimental and DFT study, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520330812
6155 Yefeng Tang, Xiaoqiang Lei, Yuanhe Li, et al., Strain‐Driven Dyotropic Rearrangement: A Unified Ring‐Expansion Approach to α‐Methylene‐γ‐butyrolactones, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202013169
6156 Yury V. Torubaev, Ivan V. Skabitsky, Halogen bonding in crystals of free 1,2-diiodo-ethene (C2H2I2) and its π-complex [CpMn(CO)2](π-C2H2I2), Zeitschrift für Kristallographie - Crystalline Materials (2020) https://www.degruyter.com/view/journals/zkri/ahead-of-print/article-10.1515-zkri-2020-0064/article-10.1515-zkri-2020-0064.xml
6157 Yancheng Yu, Quanwei Yu, Simeng Liu, et al., Insight into the binding mode of HIF-2 agonists through molecular dynamic simulations and biological validation, Eur. J. Med. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0223523420309715
6158 Dan Yu, Di Wu, Jing-yao Liu, et al., Unveiling the potential of superalkali cation Li3+ for capturing nitrogen, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03769a/
6159 Xueli Cheng, Theoretical insights into the ring structures and aromaticity of neutral and ionic (SiO)n0, ±(n=2-4), Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420311721
6160 Zhangrong Lou, Panwang Zhou, Reply to “Comment on ‘Theoretical Insights into the Excited State Decays of a Donor–Acceptor Dyad: Is the Twisted and Rehybridized Intramolecular Charge-Transfer State Involved?’”, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.0c07252
6161 Haozhen Dou, Mi Xu, Baoyu Wang, Analogous mixed matrix membranes with self‐assembled interface pathways, Angew. Chem. Int. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202014893
6162 Xiaowen Zheng, Ping Wang, Xiaoying Ma, et al., Rhodium-catalyzed C–H olefination of aromatic acids with unactivated olefins to achieve branched vinylated or linear allylated product: A theoretical investigation, Mol. Catal. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2468823120305587
6163 Surjit Bhai, Bishwajit Ganguly, Role of the backbone of nucleic acids in the stability of Hg2+-mediated canonical base pairs and thymine–thymine mispair: a DFT study, RSC Adv., 10, 40969 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra07526d
6164 Zishang Jia, Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical investigation on cis-trans isomerisation of azaphosphatriptycene- based molecular gear, Supramol. Chem. (2020) https://www.tandfonline.com/doi/abs/10.1080/10610278.2020.1842406
6165 A. V. Pinto, A. L. Magalhães, Intramolecular Hydrogen Bonds in Tip-Functionalized Single-Walled Carbon Nanotubes as pH-Sensitive Gates, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c03710
6166 Zhiyi Yuan, Lei Zou, Dongdong Chang, Xiang Ma, Conformation-Dependent Phosphorescence of Galactose-Decorated Phosphors and Assembling-Induced Phosphorescence Enhancement, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c17119
6167 Chen Chen, Xueting Feng, Shun Yao, Ionic liquid-multi walled carbon nanotubes composite tablet for continuous adsorption of tetracyclines and heavy metals, J. Clean. Prod. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0959652620349817
6168 Lina Hao, Xuqin Liu, Diandian Zhai, et al., Theoretical Studies on the Performance of HMX with Different Energetic Groups, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04237
6169 Saeedeh Kamalinahad, Azim Soltanabadi, Pablo Gamallo, B36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study, Monatshefte für Chemie - Chemical Monthly (2020) https://link.springer.com/article/10.1007/s00706-020-02705-3
6170 Qingyuan Yang, Yuan Liu, Zan Zhang, et al., Probing the halogen bond donation ability of multivalent At-center in AtXn (X=Cl, Br, I; n=1, 3, 5)∙∙∙H2O/H2S complexes, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2030390X
6171 Xue Han, Feiyao Qing, Chengping Zhang, et al., Investigation on the preparation of 2,2-difluoroethylamine by amination of 1-halo-2,2-difluoroethane, J. Fluorine Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022113920303882
6172 Sheik Haseena, Mahesh Kumar Ravva, Effect of Alkoxy Side-Chains on Conjugated Polymer/Non-fullerene Acceptor Interfaces in Organic Solar Cells, J. Elect. Mater. (2020) https://link.springer.com/article/10.1007/s11664-020-08567-z
6173 Yishan Chen, Fan Wang, Intermolecular Interactions Involving Heavy Alkenes H2Si═TH2 (T = C, Si, Ge, Sn, Pb) with H2O and HCl: Tetrel Bond and Hydrogen Bond, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04682
6174 Zohreh Ghahghaey, Malak Hekmati, Masoud Darvish Ganji, Theoretical investigation of phenol adsorption on functionalized graphene using DFT calculations for effective removal of organic contaminants from wastewater, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370197
6175 Dongdong Feng, Dawei Guo, Yu Zhang, et al., Functionalized construction of biochar with hierarchical pore structures and surface O-/N-containing groups for phenol adsorption, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720338298
6176 You-Ming Zhang, Qing-Yu Yang, Xiao-Qiang Ma, et al., N-(2-Aminoethyl)-2-(hexylthio) Acetamide-Functionalized Pillar[5]arene for the Selective Detection of l-Trp through Guest-Adaptive Multisupramolecular Interactions, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08367
6177 Yue-Ming Yu, Ling-Yang Wang, Fan-Zhi Bu, et al., The supramolecular self-assembly of 5-fluorouracil and caffeic acid through cocrystallization strategy opens up a new way for the development of synergistic antitumor pharmaceutical cocrystal, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01297a/
6178 Hongfei Li, Huiyan Zhao, Zun Xie, et al., Stability and Catalytic Activity of Au30M12 (M = Au, Ag, Cu, Pt) Icosahedral Clusters, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420310939
6179 Mirosław Jabłoński, Tadeusz M. Krygowski, On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01666-x
6180 Min Yang, Zan Lian, ChaoWei Si, Bo Li, Revealing the role of nitrogen dopant in tuning electronic and optical properties of graphene quantum dot from TD-DFT study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04707d/
6181 Xiao Liu, Liangping Xiao, Jian Weng, et al., Regulating the reactivity of black phosphorus via protective chemistry, Sci. Adv. (2020) https://advances.sciencemag.org/content/6/46/eabb4359
6182 Yanbing Han, Jinchong Xiao, Xingzhi Wu, et al., Tuning Nonlinear Optical Behavior by Incorporation of the Chalcogenophene into Twistacenes, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c07421
6183 Aaron D. Nicholas, Ryan N. Halli, Leah C. Garman, Christopher L. Cahill, Low-Dimensional Hybrid Indium/Antimony Halide Perovskites: Supramolecular Assembly and Electronic Properties, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07268
6184 Xiuwen Zhou, B Powell, Quantitative calculations of the non-radiative rate of phosphorescent iridium(III) complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04709k/
6185 Zeng Hong, Jiancheng Ruan, Xinzhi Chen, et al., On the Origin of the Promoting Effect Exerted by Magnesium in the ZnCl2-Catalyzed Synthesis of N,N-Diisopropylethylamine, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04188
6186 Yonggang Liu, Jianjie Xu, Li Han, et al., Ultra-Fast Computation of Excited-States Spectra for Large Systems: Ultraviolet and Fluorescence Spectra of Proteins, Interdiscip. Sci. (2020) https://link.springer.com/article/10.1007/s12539-020-00402-7
6187 Choon Wee Kee, Ming Wah Wong, Bicyclic Guanidine-Catalyzed Asymmetric Cycloaddition Reaction of Anthrones—Bifunctional Binding Modes and Origin of Stereoselectivity, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02008
6188 Mengwei Wang, Yiming Ma, Peng Shi, et al., Similar but Not the Same: Difference in the Ability to Form Cocrystals between Nimesulide and the Pyridine Analogues, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01132
6189 Jie Zhu, Peng-wei Zhu, Qi-xuan Du, Peng-cheng Wang, Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants, J. Mol. Model., 26, 347 (2020) https://link.springer.com/article/10.1007/s00894-020-04613-z
6190 Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, et al., A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370926
6191 M. Francoeur, A. Ferino-Pérez, C. Yacou, et al., Activated carbon synthetized from Sargassum (sp) for adsorption of caffeine: understanding the adsorption mechanism using molecular modeling, J. Environ. Chem. Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2213343720311441
6192 Niloofar Hemati, Farshad Shiri, Saba Hadidi, et al., A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01676-9
6193 Baowen Wang, Wentao Li, Tiezheng Miao, et al., Efficient all-solution-processed near-infrared (NIR) polymer light-emitting diode (PLED) based on the [Ir(C^N1)2(C^N2)]-heteroleptic Ir(III)-complex [Ir(iqbt)2(Br-ppy)], J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317373
6194 Andrew Wang, Pierre Kennepohl, Catalytic activation via π –backbonding in halogen bonds? ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Catalytic_Activation_via_Backbonding_in_Halogen_Bonds_/13253918
6195 Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, et al., Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study, Synthetic. Metals (2020) https://www.sciencedirect.com/science/article/abs/pii/S0379677920308833
6196 Moushakhi Ghosh, Prakash Panwaria, Srinu Tothadi, et al., Bis(silanetellurone) with C–H···Te Interaction, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03098
6197 Lingling Wang, Qilei Yang, Yuanzuo Li, et al., How the functional group substitution and solvent effects affect the antioxidant activity of (+)-catechin? J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370604
6198 Anup Thomas, Chenru Ji, Siddlingeshwar B, et al., Revealing The Biradicaloid Nature Inherited In Derivatives Of Thieno[3,4 -c][1,2,5]thiadiazole: A Computational Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05106c/
6199 Hong Li, Yuhao Zhang, Liang Zhao, et al., Liquid-liquid equilibria and mechanism exploration for the extraction of sulfides from FCC naphtha via organic solvent as extractant, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S016773222037063X
6200 Ziyi Liu, Miaoren Xia, Zhifang Chai, Dongqi Wang, Tracing driving forces responsible for the remarkable infectivity of 2019-nCoV: 1. receptor binding domain in its bound and unbound states, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04435k/
6201 Hongfeng Gao, Yanli Sun, Jinpeng Zhang, et al., Understanding endohedral behaviors of ten-electron atomic and cluster system inside C60 from first-principles, Phys. E (2020) https://www.sciencedirect.com/science/article/abs/pii/S1386947720316003
6202 Lei Guo, Mingbin Yuan, Yanyan Zhang, et al., General Method for Enantioselective Three-Component Carboarylation of Alkenes Enabled by Visible-Light Dual Photoredox/Nickel Catalysis, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c08823
6203 Shang-Jin Yang, Ling-Yun Zou, Chang Liu, et al., Codeposition of Levodopa and Polyethyleneimine: Reaction Mechanism and Coating Construction, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c16142
6204 Yumiao Ma, Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Nitrogen_Heterocyclic_Carbene_NHC_as_a_Versatile_Oxygen_Atom_Acceptor_that_Abstracts_Oxygen_Atom_from_Aldehydes_and_CO2_A_Computational_Research/13256831
6205 Yanxia Zhu, Ze Zhang, Jun Cheng, et al., Ni-BTC metal-organic framework loaded on MCM-41 to promote hydrodeoxygenation and hydrocracking in jet biofuel production, Int. J. Hyd. Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920340945
6206 Dirk Buddensiek, Grzegorz Mlostoń, Piotr Matczak, Jürgen Voss, A DFT study on the mechanism of the formation of 1,4,2,3‐dithiadiazinanes by head‐to‐head [3 + 3] cyclodimerization of thiocarbonyl S‐imides, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4170
6207 Fei Sun, Hua Wang, Zhibin Qu, et al., Carboxyl‐Dominant Oxygen Rich Carbon for Improved Sodium Ion Storage: Synergistic Enhancement of Adsorption and Intercalation Mechanisms, Adv. Energy Mater. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202002981
6208 Edward L. Clennan, Jacob Weber, SYNTHESES, CHARACTERIZATIONS, AND APPLICATIONS OF HELI-ACENES, United States Patent Application 20200354294 (2020) https://www.freepatentsonline.com/y2020/0354294.html
6209 Ginikachukwu Grace Nnabuike, Sukanta Mondal, Sunita Salunke-Gawali, et al., Structural features of nickel(II) mixed ligand complexes with mefenamic acid and nitrogen donor ligands, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319372
6210 Meiling Wang, Zhigang Wang, Yu Qin, Lihong Li, Polarizability and catalytic properties of NiMo3P clusters, J. Beijing. Univ. Chem. Technol., 47, 38 (2020) http://www.journal.buct.edu.cn/CN/abstract/abstract15947.shtml
6211 Ka Lu, Peng-Yu Liang, Chao-Xian Yan, et al., Chiral phosphoric acid catalyzed atroposelective C–H amination of arenes: mechanisms, origin and influencing factors of enantioselectivity, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qo/d0qo01160f/
6212 G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, Identification of structure activity relation of a synthetic drug 2,6-pyridine dicarbonitrile using experimental and theoretical investigation, Wutan Huatan Jisuan Jishu (2020) http://wthtjsjs.cn/gallery/11-whjj-nov-5684.pdf
6213 Zeyu Liu, Tian Lu, Qinxue Chen, Vibrational spectra and molecular vibrational behaviors of allcarboatomic rings, cyclo[18]carbon and its analogues, Chem. Asian. J. (2020) https://onlinelibrary.wiley.com/doi/10.1002/asia.202001228
6214 Mozhdeh Shabani, Reza Ghiasi, Karim Zare, Reza Fazaeli, Quantum Chemical Study of Interaction between Titanocene Dichloride Anticancer Drug and Al12N12 Nano-Cluster, Russ. J. Inorg. Chem., 65, 1726 (2020) https://link.springer.com/article/10.1134/S0036023620110169
6215 Ali Saberinasab, Heidar Raissi, Hassan Hashemzadeh, Predicting the efficiency of polyethylene glycol-functionalised graphene in delivery of temozolomide anticancer drug and investigating the effect of pH on the drug release process: DFT and free energy calculations, Mol. Simulat. (2020) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1845910
6216 Seyyed Ahmad Hosseinia, Fahimeh Shojaieb, Daryoush Afzali, Analysis of structural, and electronic properties of clopidogreldrug adsorption on armchair (5, 5) Single-walled carbon nanotube, Asian J. Nanosci. Mater. (2021) http://www.ajnanomat.com/article_119241_8991c8bddffd956393312af2c86abdf9.pdf
6217 Fansong Liu, Qiujing Xu, Huizhi Liang, et al., Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420325577
6218 Yihan Xu, Dong Zheng, Weixiao Ji, et al., A molecular dynamics study of the binding effectiveness between undoped conjugated polymer binders and tetra-sulfides in lithium–sulfur batteries, Compos. Part. B-Eng. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1359836820335782
6219 Yuanyuan Sun, Bo Shi, Xueying Zhang, Yanli Zeng, Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes, J. Mol. Model., 26, 344 (2020) https://link.springer.com/article/10.1007/s00894-020-04606-y
6220 Batoul Makiabadi, Mohammad Zakarianezhad, Seyede Samira Hosseini, Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01680-z
6221 Alexander N.Isaev, Nonconventional C(sp3)...Cl halogen bond in complexes of alkyl carbanions, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420311027
6222 Lin Xiao, Daobin Zhang, Jiulong Zhang, Shouzhi Pu, A iridium(III) complex-based ‘turn-on’ fluorescent probe with two recognition site for rapid detection of thiophenol and its application in water samples and human serum, Tetrahedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0040402020309649
6223 Jimin Yoon, John J. Ferrie, E. James Petersson, Improved Modeling of Thioamide FRET Quenching by Including Conformational Restriction and Coulomb Coupling, J. Phys. Chem. B, 124, 10653 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c06865
6224 Zhineng Jiang, Yanyan Li, Qinghua Zhang, et al., Purine derivatives as high efficient eco-friendly inhibitors for the corrosion of mild steel in acidic medium: Experimental and theoretical calculations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370513
6225 Junwu Chen, Kun Dong, Lei Liu, et al., Anti-electrostatic hydrogen bonding between anions of ionic liquids A density functional theory study, Arxiv (2020) https://arxiv.org/ftp/arxiv/papers/2011/2011.07678.pdf
6226 Sheng-Jie Lu, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng, Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A, 124, 9818 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09209
6227 Yingying Liu, Changyan Zhu, Chaoxia Wen, et al., The Al≡Al triple bond in Al2X5+ and Al2X62+(X=Li, Na) clusters with multiple alkali metals coordination, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04819d/
6228 Bapan Saha, Pradip Kr.Bhattacharyya, On the formation of sandwich complexes of aromatic inorganic linker: A DFT-D3 Approach, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S0277538720305684
6229 Aslı Eşme, Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile, Spectrosc. Lett. (2020) https://www.tandfonline.com/doi/abs/10.1080/00387010.2020.1845213
6230 Yang Wang, Yan Qiao, Yu Lan, Donghui Wei, Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation, Catal. Sci. Technol. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cy/d0cy01768j/
6231 Mohamed Hachi, Ahmed Slimi, Asmae Fitri, Theoretical design and characterization of D-A1-A based organic dyes for efficient DSSC by altering promising Acceptor (A1) moiety, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308455
6232 Qing Ren, Feiwu Chen, Quantitative description of surface adsorption of surfactant in aqueous solution without the Gibbs equation, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc06202b
6233 Xiaojie Liu, Xin Jing, Yong Zhao, et al., Small Organic Molecule Based Photoelectrodes for Efficient Photoelectrochemical Cathodic Protection, ACS Appl. Electron. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsaelm.0c00829
6234 Shasha Yang, Dewei Rao, Jingjing Ye, et al., Mechanism of transition metal cluster catalysts for hydrogen evolution reaction, Int. J. Hydrogen Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920341756
6235 Xin Lu, Negar Javanmardi, Fengyun Wang, Mingzhu Xia, The ratiometric detection and mechanism of three typical phosphonates by quercetin-based fluorescent probe with low detection limits, J. Lumin., 231, 117778 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317452
6236 N. Tayebi, F. Shojaie, Detection of Cyanogen Halides by B36 Nanocluster: DFT Study, Phys. Chem. Res., 9, 107 (2021) http://www.physchemres.org/article_119671_4d43b1307633597be21b6f0abce207bf.pdf
6237 Jialin Ma, Wenhua Qiao, Xijiao Mu, et al., Optical Properties of Artemisinin and Its Derivatives, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c03361
6238 Jinfeng Zhao, Bing Jin, Effects of solvent polarity on excited state behaviors for the two intramolecular proton-transfer-site 4,4’-(hydrazine-1,2-diylidene-bis(methanylylidene))-bis(3-hydroxybenzoic acid) compound, J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320317671
6239 M. Chandra Sekhar, A thermodynamic and density functional theory study of intermolecular interactions between 2-methylaniline and some alkyl acrylates, Phys. Chem. Liq. (2020) https://www.tandfonline.com/doi/abs/10.1080/00319104.2020.1849207
6240 Tiezhu Su, Zhen Tang, Chao Yin, et al., Insights into quaternary ammonium-based ionic liquids series with tetrafluoroborate anion for CO2 capture, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220370999
6241 Wenyuan Xu, Yan Wang, Suying Li, et al., ZSM-5(8T)@γ-Al2O3 supported AlCl3 core-shell catalyst: Mechanism research on disproportionation reaction of methylchlorosilanes, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/abs/pii/S0020169320313487
6242 Qiang Lu, Wen-luan Xie, Bin Hu, et al., A novel interaction mechanism in lignin pyrolysis: Phenolics-assisted hydrogen transfer for the decomposition of the β-O-4 linkage, Combust. Flame, 225, 395 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010218020305022
6243 Veerapandian Ponnuchamy, Oihana Gordobil, René Herrera Diaz, et al., Fractionation of lignin using organic solvents: A combined experimental and theoretical study, Int. J. Biol. Macromol. (2020) https://www.sciencedirect.com/science/article/pii/S0141813020350662
6244 Chengcheng Zhao, Shiyun Xiong, Huilan Li, et al., A dendrite-free composite Li metal anode enabled by lithiophilic Co, N codoped porous carbon nanofibers, J. Power Sources, 483, 229188 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0378775320314786
6245 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad Reza Housaindokht, Exploring the interaction of amino acid-based ionic liquids in water and organic solvents: Insight from MD simulations and QM calculations, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371099
6246 Shuqi Liu, Jie Wang, Fu Tang, et al., Aqueous Systems with Tunable Fluorescence Including White-Light Emission for Anti-Counterfeiting Fluorescent Inks and Hydrogels, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c16815
6247 Yang Ye, Lei Gao, Hongxun Hao, et al., Tuning the photomechanical behavior and excellent elasticity of azobenzene via cocrystal engineering, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01394c/
6248 Ling Li, Jianyu Zhang, Xiaohui Wang, et al., Piezoelectricity of a Ferrocene-based Organic Small Molecule, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Piezoelectricity_of_a_Ferrocene-based_Organic_Small_Molecule/13271750
6249 Aziza K. Eshchanova, Zulaykho Smanova, Alisher G. Eshimbetov, et al., STUDY OF THE ELECTRONIC STRUCTURE OF INDIGO AND ITS ANIONS DFT METHOD, Universum: химия и биология : электрон. научн. журн. Эшчанова А.К. [и др.], 11, 29 (2020) https://7universum.com/ru/nature/archive/item/10858
6250 Jie Yina, Wendi Fua, Jinrui Zhang, et al., Unraveling the mechanism of CO2 capture and separation by porous liquids, RSC Adv., 10, 42706 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra08039j
6251 Jia Han, Lei Wang, Hanhui Zhang, et al., Determinant Factor for Thermodynamic Stability of Sulfuric Acid–Amine Complexes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07908
6252 Xueyu Wang, Lei Bao, Dandan Han, et al., Theoretical investigation on the degradation of methyl vinyl ketone initiated by ·OH and ·Cl in the atmosphere and aqueous particles: Mechanism, kinetics, and environmental impact analysis, Atomsph. Environ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1352231020308396
6253 S. Janani, Hemamalini Rajagopal, S. Muthu, et al., Molecular structure, Spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, Chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319700
6254 Yanning Han, Tong Zhang, Xinyu Chen, et al., Spacer group-controlled luminescence and response of C3-symmetric triphenylamine derivatives towards force stimuli, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01539c/
6255 Akira Shigenaga, Theoretical study on reaction mechanism of phosphate-catalysed N–S acyl transfer of N-sulfanylethylanilide (SEAlide), Org. Biomol. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ob/d0ob01968b/
6256 Xiyuan Sun, Kaiming Wang, Pengfei Yin, et al., Quasi-planar B50 sheet as a potential molecular sensor for NO2: A DFT study, Mater. Chem. Phys., 260, 124104 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058420314644
6257 Denys Snigur, Maksym Fizer, Alexander Chebotarev, et al., Protonation of quinoline yellow WS in aqueous solutions: Spectroscopic and DFT theoretical studies, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371233
6258 Xiao Luo, Wei Shi, Yunfan Yang, Yongqing Li, Fluorescence probes detecting O2•_ based on intramolecular charge transfer and excited-state intramolecular proton transfer mechanisms, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371282
6259 Zhen Dong, Zhiwen Ye, Synthesis and properties of salts derived from C4N182−, C4N18H3− and C4N18H3− anions, J. Mater. Chem. A (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ta/d0ta08153a/
6260 A. Miranda, P. Arroyo, M. Zarraga, S. A. Suarez, R. Baggio, Y. Moreno, Structure of Organic Compound (E)-3-((S)1-Phenylethylamine)methylene R (+) Camphor, Crystallogr. Rep.+, 65, 1150 (2020) https://link.springer.com/article/10.1134/S1063774520070111
6261 YaFei Wang, BingBing Zhang, Zhuo Li, et al., Efficient TiO2/SubPc photocatalyst for degradation of organic dyes under visible light, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04383d/
6262 Amr Mohamed, Asmaa M. Fahim, Medhat A. Ibrahim, Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide, J. Mol. Model., 26, 354 (2020) https://link.springer.com/article/10.1007/s00894-020-04602-2
6263 Muhan Wang, Kaixuan Zhang, Dongshuai Hou, Pan Wang, Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties, Nanoscale (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nr/d0nr07780a/
6264 Padmaja D. Wakchaure, Bishwajit Ganguly, Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas Mixtures, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04299
6265 Sourav Ghoshal, Anup Pramanik, Pranab Sarkar, Toward the H2O catalyzed N2-fixation over TiO2 doped Run clusters (n=5, 6): a mechanistic and kinetic approach, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03507f/
6266 D. Jaya Reshmi, H. Marshan, Robert D. Aruldhas, Spectroscopic characterization and structural insights of 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione using vibrational, optical, electronic spectra, reduced density gradient and quantum chemical calculations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020319888
6267 Hong Li, Guanlun Sun, Dongyang Li, et al., Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S2468025720302181
6268 Yao Yao, Hong-Liang Xu, Yong-Qing Qiu, Zhong-Min Su, The second-order nonlinear optical property of hydrazones-based photochromic complexes: A DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371245
6269 Elaheh Hosseinzadeh, Akbar Heydari, N-heterocyclic carbene (NHC)-catalyzed oxidative [3+2] annulation of dioxindoles and enals: mechanism, role of NHC, role of a mixture of bases with different strength, and origin of stereoselectivity, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05129b/
6270 Nan Lu, Hui Liang, Ping Qian, et al., Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26574
6271 Fei Huang, Jiajia Ning, Wei Xiong, et al., Photoelectrochemical Performance Enhancement of ZnSe Nanorods versus Dots: Combined Experimental and Computational Insights, J. Phys. Chem. Lett., 11, 10414 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03254
6272 Tao Chen, Xin Zhong, Zhi Li, Fangrong Hu, Analysis of Intermolecular Weak Interactions and Vibrational Characteristics for Vanillin and Ortho-Vanillin by Terahertz Spectroscopy and Density Functional Theory, IEEE Transactions on Terahertz Science and Technology (2020) https://ieeexplore.ieee.org/abstract/document/9264690/
6273 Haydar Mohammad-Salim, Huda Ahmed Basheer, Hassan Abdallah, et al., A Molecular Electron Density Theory Study for [3+2] Cycloaddition Reactions of N-Benzylcyclohexylnitrone with Methy l-3-butenoate, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj04049e/
6274 Zexiu An, Dandan Han, Jianfei Sun, et al., Full insights into the roles of pH on hydroxylation of aromatic acids/bases and toxicity evaluation, Water Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0043135420312240
6275 Natália Marcomini Perez, Gabrielle Yumi Higashijima, Vania Martins Ramos, Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters, Polyhedron (2020) https://www.sciencedirect.com/science/article/abs/pii/S027753872030601X
6276 Yan Jin, Tao Lu, Gang Feng, The preferred conformation of the tetrafluoro-1,3-dithietane•••isopropylamine complex revealed by rotational spectroscopy, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05033d/
6277 B R. Raajaraman, N. R. Sheela, S. Muthu, Quantum Chemical, Vibrational Spectroscopic and Molecular Docking Studies of 1-(Diphenylmethyl)Piperazine, Polycycl. Aromat. Comp. (2020) https://www.tandfonline.com/doi/full/10.1080/10406638.2020.1852273
6278 Hong Chen, Zonghua Wang, Xianzhen Xu, et al., The microscopic structure of 1-Methoxyethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EOMIMTFSI) during dilution with polar solvents, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371439
6279 Huizhen Li, Ruirui Wang, Jiaxin Kang, et al., Syntheses, formation mechanisms and structures of a series of linear diborazanes, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlelanding/2020/ce/d0ce01196g/
6280 Piermaria Pinter, Dominik Munz, Controlling Möbius-Type Helicity and the Excited-State Properties of Cumulenes with Carbenes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07940
6281 Yingying Tang, Jie Hao, Chen Fan, Xueli Cao, Preparative separation of high-purity trans- and cis-ferulic acid from wheat bran by pH-zone-refining counter-current chromatography, J. Chromat. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S0021967320310463
6282 Jayzeda Cunha Xavier, Francisco Wagner Queiroz Almeida-Neto, Priscila Teixeirada Silva, et al., Structural characterization, DFT calculations, ADMET studies, antibiotic potentiating activity, evaluation of efflux pump inhibition and molecular docking of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320056
6283 Chuanliang Zhao, Yi Yan, Junfa Gao, Liwei Yang, et al., A novel surface-active monomer decorating a self-floating adsorbent with high pH adaptability for anionic dyes: π-π stacking, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371063
6284 Jian Li, Meng-Kai Liu, Quan-Song Li, Ze-Sheng Li, Theoretical study on photochemistry of furoylazides: Curtius rearrangement and subsequent reactions, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp05539e/
6285 Yan-Zhen Zheng, Hong Chen, Yu Zhou, et al., The structure and hydrogen-bond properties of N-alkyl-N-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide and DMSO mixtures, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03640d/
6286 N. Mete Kaleli, Fatma Eroğlu, Mesutcan Şahin, et al., Assessment of the Inhibitive Behavior of a Triazole Based Schiff Base Compound in Acidic Media; An Experimental and Theoretical Approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320135
6287 Sibananda G. Dash, Tejender S. Thakur, Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01278
6288 Zixie Li, Jianxiang Huang, Long Ye, et al., Encapsulation of Highly Volatile Fragrances in Y Zeolites for Sustained Release: Experimental and Theoretical Studies, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04822
6289 Xinyi Xing, Yan Jia, Jingran Zhang, et al., A novel aggregation induced emission (AIE) fluorescence probe by combining tetraphenylethylene and 2′,3′-O-isopropylideneadenosine for localizing Golgi apparatus, Sensors Actuat. B (2020) https://www.sciencedirect.com/science/article/abs/pii/S0925400520315859
6290 Wen-Yu Zu, Jian-Wei Tang, Kun Hu, et al., Chaetolactam A, an Azaphilone Derivative from the Endophytic Fungus Chaetomium sp. g1, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02214
6291 Bin Shi, Jiancheng Yu, Tianyu Tang, et al., Calculation of the UV Spectrum and Electrophilic Reactive Sites of Fentanyl Molecule Based on the Density Functional Theory, Russ. J. Phys. Chem. A, 94, 2586 (2020) https://link.springer.com/article/10.1134/S0036024420120055
6292 Vahid Daneshdoost, Reza Ghiasi, Azam Marjani, Analysis of Bonding Properties of Osmabenzyne in the Ground State (S0) and Excited Singlet (S1) State: A Quantum-Chemical Calculation, Russ. J. Phys. Chem. A, 94, 2594 (2020) https://link.springer.com/article/10.1134/S0036024420120080
6293 Ibtissem Meriem Assaba, Seyfeddine Rahali, Youghourta Belhocine, Hamza Allal, Inclusion complexation of chloroquine with α and β-cyclodextrin: Theoretical insights from the new B97-3c composite method, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320093
6294 Tobias Deden, Lars May, Guido J. Reiss, Thomas J. J. Müller, Rapid Sequentially Palladium Catalyzed Four-Component Synthesis of Novel Fluorescent Biaryl-Substituted Isoxazoles, Catalysts, 10, 1412 (2020) https://www.mdpi.com/2073-4344/10/12/1412/htm
6295 Peng Li, Hao Wei, Meigang Duan, et al., Actinyl-Carboxylate Complexes [AnO2(COOH)n(H2O)m]2–n (An = U, Np, Pu, and Am; n = 1–3; m = 0, 2, 4; 2n + m = 6): Electronic Structures, Interaction Features, and the Potential to Adsorbents toward Cs Ion, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04887
6296 Xiaomin Tang, Wei Chen, Xianfeng Yi, et al., In Situ Observation of Non‐Classical 2‐Norbornyl Cation in Confined Zeolites under Ambient Temperature, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/10.1002/anie.202013384
6297 Amin Rezaei, Reza Ghiasi, Azam Marjani, Exploring the Substituent Еffect on the Structure and Еlectronic Рroperties of Si2(para-C6H4X)2 Мolecules, Russ. J. Phys. Chem. A, 94, 2760 (2020) https://link.springer.com/article/10.1134/S0036024420130208
6298 Ruiyuan Liu, Shuyan Yang, Yuqiang Ding, Dasha Xia, Study on the effect of substituents on the structure, volatility, and fluorescence of N-(Alkyl or TMS)-2-pyridinamine diethyl aluminum complexes, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022328X20305490
6299 Yong-Fang Han, Ning-Ning Zhang, Ming-Sheng Wang, Guo-Cong Guo, Achieving Different Color Changes for Photochromic Compounds by Controlling Coordination Modes, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08857
6300 Jingjing Li, Yuan Yang, Huimin Di, Jinzhao Wang, Cascade Hydrogenation–Cyclization of Levulinic Acid into γ-Valerolactone Catalyzed by Half-Sandwich Iridium Complexes: A Mechanistic Insight from Density Functional Theory, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02304
6301 Minshu Cui, Kangping Cui, Xinglong Liu, et al., Synergistic Effect of Mesoporous Graphitic Carbon Nitride and Peroxydisulfate in Visible Light-Induced Degradation of Atenolol: A Combined Experimental and Theoretical Study, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720340985
6302 Junying Hu, Qi Xiong, Longjun Chen, et al., Corrosion inhibitor in CO2-O2-containing environment: Inhibition effect and mechanisms of Bis(2-ehylhexyl) phosphate for the corrosion of carbon steel, Corros. Sci. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0010938X20324549
6303 Bingjie Zhang, Yueyan Zhang, Xiaodong Yang, et al., Isometric Thionated Naphthalene Diimides As Organic Cathodes for High Capacity Lithium Batteries, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03661
6304 Sina Karimzadeh, Babak Safaei, Tien-Chien Jen, Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug delivery vehicle: A DFT study, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220371324
6305 Dongbo Wang, Jie Lu, Leilei Zhang, et al., Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04958
6306 Yani Liu, Jun Luo, Lin Tang, et al., Origin of the Enhanced Reusability and Electron Transfer of the Carbon-Coated Mn3O4 Nanocube for Persulfate Activation, ACS Catal., 10, 14857 (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c04049
6307 Wen-Li Yuan, Lei Zhang, Guo-Hong Tao, et al., Designing high-performance hypergolic propellants based on materials genome, Sci. Adv., 6, eabb1899 (2020) https://advances.sciencemag.org/content/6/49/eabb1899
6308 Venugopal Thanikachalam, Balu Seransenguttuvan, Jayaraman Jayabharathi, Versatile Accumulated Surface Plasmon Resonance of Functionalized Nanosilver in Polymer Devices, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04612
6309 Maximilian Roca Jungfer, Ernesto Schulz Lang, Ulrich Abram, Reactions of Schiff Base-Substituted Diselenides and -tellurides with Ni(II), Pd(II) and Pt(II) Phosphine Complexes, Eur. J. Inorg. Chem., 2020, 4303 (2020) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/ejic.202000750
6310 Diego Cortés-Arriagada, Elucidating the co-transport of bisphenol A with polyethylene terephthalate (PET) nanoplastics-A theoretical study of the adsorption mechanism, Environ. Pollut. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0269749120368810?via%3Dihub
6311 Robert A. Evarestov, Andrej I. Panin, Yuri S. Tverjanovich, Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26451
6312 Cheng-Bo Li, Fenghua Xiao, Wenhua Xu, et al., Efficient self-photo-degradation of cationic textile dyes involved triethylamine and degradation pathway, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520334068
6313 Liangzhou Chen, Xuyao Qi, Yabo Zhang, et al., Reaction activity and mechanism of R3-CH structure oxidation in coal self-heating, Fuel. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0016236120327939
6314 Yue Ren, Ming-Yang Li, Yu-Xuan Song, et al., Refined standards for simulating UV-Vis absorption spectra of acceptors in organic solar cells by TD-DFT, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S1010603020308844
6315 Hui Cao, Yi-Rong Liu, Teng Huang, et al., Contributions of Alanine and Serine to Sulfuric Acid-Based Homogeneous Nucleation, Atmosph. Environ. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1352231020308694
6316 Jian Shao, Wenpeng Zhu, Xiaoyue Zhang, Yue Zheng, Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed, npj Comput. Mater., 185 (2020) https://www.nature.com/articles/s41524-020-00457-6
6317 Jinsheng Zhang, Yufang Han, Wenxia Zhang, et al., High-Efficiency Thermal-Annealing-Free Organic Solar Cells Based on an Asymmetric Acceptor with Improved Thermal and Air Stability, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c17423
6318 Nishant T. Tayade, Sagar M. Mane, Amardeep T. Shende, et al., Dissociation of ZnO ring from Zn3O3 cluster by CASSCF, Chem. Phys. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0301010420312027
6319 Mi Lin, Zhe Huang, Zhihui Yuan, et al., Mechanism of Gold Cyanidation in Bioleaching of Precious Metals from Waste Printed Circuit Boards, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c06822
6320 Haiyan Wang, Feng-Ling Liu, How to Accomplish a Square C(N)4 Substructure of the Planar Tetracoordinate Carbon, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04876
6321 Zhi-Wen Zhao, Yu-Jiao Dong, Yun Geng, et al., Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp3)–H Alkylation: Theoretical Insights, J. Org. Chem. (2020) https://pubs.acs.org/doi/full/10.1021/acs.joc.0c02227
6322 Ting-Ting Yang, Congcong Wang, Shi-Jun Li, et al., Possible Mechanisms and Origin of Selectivities for Phosphine‐Catalyzed [2+n] (n=3, 4) Annulations of Saturated Amines and δ‐Acetoxy Allenoates, Asian J. Org. Chem. (2020)
6323 Li-Ping Xu, Jose B. Roque, Richmond Sarpong, Djamaladdin G. Musaev, Reactivity and Selectivity Controlling Factors in the Pd/Dialkylbiarylphosphine-Catalyzed C–C Cleavage/Cross-Coupling of an N-Fused Bicyclo α-Hydroxy-β-Lactam, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c10220
6324 Shu-Xian Hu, Peng Zhang, Erli Lu, Ping Zhang, Decisive Role of 5f-Orbital Covalence in the Structure and Stability of Pentavalent Transuranic Oxo [M6O8] Clusters, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02539
6325 Arshad Hussain, Yang Luo, Tianyu Li, et al., Stop Four Gaps with One Bush: Versatile Hierarchical Polybenzimidazole Nanoporous Membrane for Highly Durable Li–S Battery, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.0c15549
6326 Junshan Lai, Mauro Fianchini, Miquel A. Pericàs, Development of Immobilized SPINOL-Derived Chiral Phosphoric Acids for Catalytic Continuous Flow Processes. Use in the Catalytic Desymmetrization of 3,3-Disubstituted, ACS Catal., 10, 14971 (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c04497
6327 Nabil Al-Zaqri, T. Pooventhiran, Ali Alsalme, et al., First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties, Polycycl. aromat. Comp. (2020) https://www.tandfonline.com/doi/full/10.1080/10406638.2020.1857273
6328 Hao Gu, Hualin Xiong, Hongwei Yang, Guangbin Cheng, Tricyclic nitrogen-rich cation salts based on 1,2,3-triazole: Chemically stable and insensitive candidates for novel gas generant, Chem. Eng. J., 408, 128021 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894720341395
6329 Bishwajit Boruah, Bulumoni Kalita, Role of 3d transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states, J. Nanopart. Res., 22, 370 (2020) https://link.springer.com/article/10.1007/s11051-020-05083-3
6330 Parsaoran Siahaan, Nurwarrohman Andre Sasongko, Retno Ariadi Lusiana, et al., The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane, Int. J. Biol. Macromol. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0141813020352119
6331 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research of second generation molecular motor with unidirectional, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4175
6332 Dongpeng Zhao, Reza Medi Saputra, Peng Song, How graphene strengthened molecular photoelectric performance of solar cells: A photo current-voltage assessment, Solar Energy, 213, 271 (2021) https://www.sciencedirect.com/science/article/pii/S0038092X20311907
6333 Ziyan Gao, Mengyao Hao, Zesheng Li, Theoretical study on thienothiophene core Hole-Transporting Materials in Perovskite Solar Cells: S atom Position Effect, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420311635
6334 Wenjuan Yuan, Ziliang Deng, Zhouhong Ren, et al., Monolayer goldene intercalated in graphene layers, Appl. Phys. Lett. 117, 233102 (2020) https://aip.scitation.org/doi/full/10.1063/5.0019487
6335 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326320306136
6336 Alexander V. Vashchenko, Anton V. Kuzmin, Bagrat A. Shainyan, Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26565
6337 Yingnan Zhang, Jiawei Li, Zhipeng Yin, et al., Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c02789
6338 Zhiling Liu, Jing He, Ya Li, et al., Dative versus electron-sharing bonding in the isoelectronic argon compounds ArR+ (R = CH3, NH2, OH, F), New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj05326k/
6339 Daniel P. Devore, Thomas L. Ellington, Kevin L. Shuford, Interrogating the Interplay between Hydrogen and Halogen Bonding in Graphitic Carbon Nitride Building Blocks, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/full/10.1021/acs.jpca.0c09154
6340 Ricardo J. Fernández-Terán, Laurent Sévery, Coordination Environment Prevents Access to Intraligand Charge-Transfer States through Remote Substitution in Rhenium(I) Terpyridinedicarbonyl Complexes, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02914
6341 Hao Liu, Naoki Ando, Shigehiro Yamaguchi, et al., Excited-state conformation capture by supramolecular chains towards triplet-involved organic emitters, Chin. Chem. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1001841720307282
6342 Maryam Faraj Pour Mojdehi, Mokhtar Ganjali Koli, Mahsa Dolatkhah Ouch Bolagh, et al., A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation, Mol. Syst. Des. Eng. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/me/d0me00140f/
6343 Georg Dazinger, Reaction Mechanism of 2-Amido-2-Aminoacetic Acid-Formation from Amides and 2-Iminoacetic Acid: A DFT-study and Wavefunction Analysis, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Reaction_Mechanism_of_2-Amido-2-Aminoacetic_Acid-Formation_from_Amides_and_2-Iminoacetic_Acid_A_DFT-study_and_Wavefunction_Analysis/13347545
6344 Xiu-Jun Zheng, Raza Ullah Shah Bacha, Dong-Mei Su, Qing-Jiang Pan, Main-Group Metals Stabilized Polypyrrolic Uranyl(V) Complexes via Cation–Cation Interaction with the Uranyl exo-Oxo Atom: A Relativistic Density Functional Theory Study, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c02406
6345 Yuchao Liu, Shouke Yan, Zhongjie Ren, π-Conjugated Polymeric Light Emitting Diodes with Sky-Blue Emission by Employing Thermally Activated Delayed Fluorescence Mechanism, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720342054
6346 Efstratios Kritikos, Andrea Giusti, Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08040
6347 Krzysztof Biernacki, Hiléia K. S. Souza, Cláudio M. R. Almeida, et al., Physicochemical Properties of Choline Chloride-Based Deep Eutectic Solvents with Polyols: An Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08288
6348 Li Tang, Weihua Zhu, Molecular design, property prediction, and intermolecular interactions for high‐energy cage compounds based on the skeletons of RDX and HMX, Chin. J. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000405
6349 Reza Fazaeli1, Abdullah Ghasemi, Computational Review of Conformers 2-choroacetaldehyd, Int. J. New. Chem. (2020) http://www.ijnc.ir/article_239412_7ffd432f9cf70fc22bcb60ceef4041a4.pdf
6350 Tiezheng Miao, Baowen Wang, Wentao Li, et al., Efficient all-solution-processing deep-red polymer light-emitting diodes (PLEDs) based on [Ir(dpqx)2(N^O)]-heteroleptic complexes with asymmetric N^O-ancillary π-donors, J. Lumin., 232, 117843 (2021) https://www.sciencedirect.com/science/article/abs/pii/S002223132031810X
6351 Jun Li, Jie Xu, Xiaomin Wang, et al., Novel 2,5-bis(6-(trimethylamonium)hexyl)-3,6-diaryl-1,4-diketopyrrolo[3,4-c]pyrrole pigments as levelers for efficient electroplating applications, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720820317617
6352 Richard N. L. Terrett, George Tsekouras, Takuya Tsuzuki, et al., Electronic structure modelling of the edge-functionalisation of graphene by MnxOy particles, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04178e/
6353 Jiawen Qiu, Xianwei Zhao, Xiaohui Ma, et al., Contribution of methyl hydroperoxide to sulfuric acid-based new particle formation in the atmosphere, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261420311659
6354 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM, Can. J. Chem. (2020) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2020-0309
6355 Yin-Feng Wang, Tian Qin, Jia-Jun Wang, et al., Switching from Electride-like Molecule to Molecular Electride K-F6C6H6 Driven by Oriented External Electric Field, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05878e
6356 Jidong Jia, Xueru Zhang, Yuxiao Wang, et al., Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08656
6357 Yao Xiao, Xianfeng Yi, Wenli Peng, et al., Precisely regulating the Brønsted acidity and catalytic reactivity of novel allylic C–H acidic catalysts, Fuel, 289, 119845 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236120328416
6358 Liu Xing, Shi Guosheng, Super strong interactions between multivalent anions and graphene, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/abd396/meta
6359 Peng Ren, Pin-wen Huang, Xiao-fan Yang, et al., Hydrophilic Sulfonated 2,9-Diamide-1,10-phenanthroline Endowed with a Highly Effective Ligand for Separation of Americium(III) from Europium(III): Extraction, Spectroscopy, and Density Functional Theory Calculations, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03002
6360 Luis R Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee, Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory, Preprints (2020) https://doi.org/10.20944/preprints202012.0364.v1
6361 Nelly V.P. Rangel, Leonardo P.da Silva, Vinícius S. Pinheiro, et al., Effect of additives on the oxidative stability and corrosivity of biodiesel samples derived from babassu oil and residual frying oil: An experimental and theoretical assessment, Fuel (2020) https://www.sciencedirect.com/science/article/abs/pii/S0016236120329355
6362 Hanyu Zhang, Chaonan Cui, Miao Yan, et al., An Oxygen-Passivated Vanadium Cluster [V@V10O15]– with Metal-Metal Coordination Produced by Reacting Vn– with O2, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05385f
6363 Jean N Laner, Henrique de Castro Castro, Fabiano Severo Rodembusch, Eduardo C Moreira, New insights on ESIPT process based on solid-state data and state-of-the-art computational methods, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05502f
6364 Thomas A. Manz, Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules, RSC Adv., 10, 44121 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra06392d
6365 Zhongyue Yang, Natalia Hajlasz, Adam H. Steeves, Heather J. Kulik, Quantifying the long-range coupling of electronic properties in proteins with ab initio molecular dynamics, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Quantifying_the_Long-Range_Coupling_of_Electronic_Properties_in_Proteins_with_Ab_Initio_Molecular_Dynamics/13368692
6366 ATHMANI Ali Salah, Etude par modélisation moléculaire des interactions intermoléculaires dans le système : p-phenylènediamine / acide 3,5-dinitrosalicylique, Thesis of University May 8, 1945 Guelma (2020) http://dspace.univ-guelma.dz:8080/xmlui/bitstream/handle/123456789/9546/these%20de%20doctorat%20ATHMANI%20ALI%20SALAH.pdf?sequence=1&isAllowed=y
6367 Qi Liang Lu, Qi Quan Luo, Structures and Properties of CoB19+/0/– Clusters, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c05542
6368 Lin Li, Bao-Hua Yang, Ai-Hua Zhang,Application of Gaussian and Multiwfn Software in Judging the Aromaticity of Anthracene and Phenanthrene, Chin. J. Chem. Edu. (2020) http://www.hxjy.chemsoc.org.cn/CN/abstract/abstract12480.shtml
6369 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroaceticacid in atmospheric sulfuric acid-dimethylamine nucleation, Atmosph. Chem. Phys. (2020) https://acp.copernicus.org/preprints/acp-2020-1186/
6370 Hui Ma, Qing-Mei Zhang, Guang Cheng, et al., Heteroatom Engineering of Hyper-Cross-Linked Polymers for Iodine Capture, ACS Appl. Polym. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsapm.0c01047
6371 Zhaojian Zheng, Fengcai Li, Long Zhou, et al., A protonated salt constructed by tetrafluoroterephthalic acid and 5, 6-dimethyl benzimidazole: Design, synthesis, proton transfer and luminescent property, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020320949
6372 Parisa Parsa, Reza Ghiasi, Azam Marjani, Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000288
6373 Zhengyan Zhao, Xiaolu Zhang, Xuedan Song, Ce Hao, Fluorescence quenching mechanism of 9-hydroxyphenal-1-one carbon quantum dots by Cu2+ ions: an experimental and computational investigation, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/abs/pii/S101060302030900X
6374 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Theoretical Investigations on the Excited-State Dynamics of an Al3+ Fluorescence Sensor, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09977
6375 Yixiang Bao, Shanshan Deng, Giovanni Cagnetta, et al., Role of Hydrogenated Moiety in Redox Treatability of 6:2 Fluorotelomer Sulfonic Acid in Chrome Mist Suppressant Solution, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420328661
6376 Shu-Xin Pan, Ting-Zheng, Tang-Fu Xiao, Jie-Hui Xie, Extensive removal of thallium by graphene oxide functionalized with aza-crown ether, RSC Adv., 10, 44470 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra09193f
6377 Elias M Neeman, Thérèse Huet, Conformational changes in hydroxyl functional group upon hydration: the case study of Endo Fenchol, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp06042a
6378 Qian Guo, Jianguang Feng, Haiying Liu, et al., Underlying Electrochemical Activity Mechanisms on Tunable Electronic Structures of Graphene Quantum Dots Doped with Nitrogen and Sulfur Heteroatoms, J. Electrochem. Soc. (2020) https://iopscience.iop.org/article/10.1149/1945-7111/abd44d/meta
6379 M.Stasiulewicz, A.Panuszko, M.Śmiechowski, P.Bruździak, et al., Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220373323
6380 Qi Lai, Teng Fei, Ping Yin, Jean'ne M.Shreeve, 1,2,3-Triazole with Linear and Branched Catenated Nitrogen Chains —The Role of Regiochemistry in Energetic Materials, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1385894720342649
6381 Yunfei Song, Shuo Chen, Fei Luo, Lanyi Sun, Absorption of Toluene Using Deep Eutectic Solvents: Quantum Chemical Calculations and Experimental Investigation, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04986
6382 Junqing Li, Lihua Kang, The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26561
6383 Dong-Hui Xu, Yang Chen, Si-Yuan Zhang, et al., Excitation Wavelength Dependent Charge Generation Dynamics in a Nonfullerene Organic Solar Cell Interface, Solar RRL (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202000719
6384 Tao Wang, Zhubin Hu, Xiancheng Nie, et al., Thermochromic Aggregation-Induced Dual Phosphorescence via Temperature-Dependent sp3-Linked Donor-Acceptor Electronic Coupling, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/A_General_Design_Principle_for_Aggregation-Induced_Room-Temperature_Phosphorescence_via_An_sp3-Linked_Donor-Acceptor_Structure/12599951
6385 Xie Liu, Peng Chen, Chengli Fan, et al., Influence of hydrogen bond strength between functional groups of organic pollutant and water molecules on ice impurity during suspension crystallization, Chin. J. Environ. Eng., 15, 1 (2021) http://www.cjee.ac.cn/en/article/doi/10.12030/j.cjee.202003025
6386 Dongdong Wang, Tianxin Bai, Xue Wang, et al., Sensing Mechanism of Excited‐State Intermolecular Hydrogen Bond for Phthalimide: Indispensable Role of Dimethyl Sulfoxide, Chin. J. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202000604
6387 Qianqian Yin, Mengtian Liu, Yonghua Li, et al., Computational Study of Phosphate Adsorption on Mg/Ca Modified Biochar Structure in Aqueous Solution, Chemosphere (2020) https://www.sciencedirect.com/science/article/abs/pii/S0045653520335724
6388 Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, et al., Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study, Heliyon, 6, e05783 (2020) https://www.sciencedirect.com/science/article/pii/S2405844020326268
6389 Haoyue Zhang, Yurong Guo, Zibo Wu, et al., Unveiling the Theoretical Mechanism of Purely Organic Room Temperature Phosphorescence Emission and Heteroatomic Effects on Singlet-Triplet Intersystem Crossing for Isopropylthioxanthone Derivatives, J. Lumin. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022231320318317
6390 Ling Zhu, Huan Cheng, Wenhui Han, et al., Structure-Dependent Fenton Reactivity and Degradation Pathway of Methylimidazolium Ionic Liquids, ACS EST Water (2020) https://pubs.acs.org/doi/full/10.1021/acsestwater.0c00162
6391 Nabil Omri, Yuxiang Bu, TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08533
6392 Nasimeh Lari Dashti, Afshan Mohajeri, Morphological engineering of carbon-based materials: in the quest of efficient catalysts for overall water splitting, Int. J. Hyd. Energy (2020) https://www.sciencedirect.com/science/article/abs/pii/S0360319920344700
6393 Honglei Xia, Xiujuan Qi, Wenquan Zhang, et al., New Insight into the Aromaticity of cyclo-N5– by Constructing 3D Arrays in Crystal Structures, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01458
6394 Mingtai Sun, Tian Wang, Xin Yang, et al., Facile mitochondria localized fluorescent probe for viscosity detection in living cells, Talanta, 225, 121996 (2021) https://www.sciencedirect.com/science/article/abs/pii/S003991402031287X
6395 Steve Scheiner, Competition between a Tetrel and Halogen Bond to a Common Lewis Acid, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10060
6396 He-Mei Yin, Nan Wu, Bi-Jian Zhou, et al., Slow-Release Drug–Drug Cocrystals of Oxaliplatin with Flavonoids: Delaying Hydrolysis and Reducing Toxicity, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00622
6397 Faizan Ullah, Sundus Irshad, Saima Khan, et al., Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study, J. Phys. Chem. Solids (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369720328146
6398 B.B Harianto, Ade Irfansyah, Yuyun Suprapto, Low cost prototype simulation of spectrum analyzer base on GNU radio and RTL-SDR, IOP Conf. Ser.: Mater. Sci. Eng., 909, 012011 (2020) https://iopscience.iop.org/article/10.1088/1757-899X/909/1/012011/pdf
6399 Chen Yang, Lei Chen, Wenkang Wu, et al., Investigating the Stabilizing Forces of Pentazolate Salts, ACS Appl. Energy Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c02052
6400 ARSHAD MEHMOOD, A COMPUTATIONAL TOOLKIT TO UNDERSTAND ORBITAL OVERLAP AND CHEMICAL REACTIVITY, Doctor Dissertation of The Islamia University of Bahawalpur (2020) https://repository.tcu.edu/bitstream/handle/116099117/42785/MehmoodArshad_dissertation.pdf
6401 V. Daneshdoost, R. Ghiasi, A. Marjani, INVESTIGATING THE EFFECTS OF THE EXTERNAL ELECTRIC FIELD ON OSMABENZYNE IN THE GROUND (S0) AND FIRST EXCITED SINGLET (S1) STATES: INSIGHT INTO STRUCTURES, ENERGY, AND PROPERTIES, J. Struct. Chem., 61, 1691 (2020) https://link.springer.com/article/10.1134/S0022476620110037
6402 R. Ghiasi, M. Rahimi, R. Ahmadi, QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES, J. Struct. Chem., 61, 1681 (2020) https://link.springer.com/article/10.1134/S0022476620110025
6403 Ivan'kova Yuliya Igorevna, Egorova Anna Nikolaevna, Tsirelson Vladimir Grigoryevich, FORCES IN THE ELECTRONIC SUBSYSTEM OF THE DIMETHYLPHOSPHATE ANION - S8 COMPLEX IN THE FIELD OF COVALENT AND NON-COVALENT INTERACTIONS, SUCCESS IN CHEMISTRY AND CHEMICAL TECHNOLOGIES Vol. XXXIV (2020) https://muctr.ru/upload/iblock/282/2822ffeb4ffe7ece74216327f87bccad.pdf
6404 Krivitskaya Alexandra Vyacheslavovna, Tsirelson Vladimir Grigorievich, THE NEW QUANTUM-CHEMICAL TOOL FOR IDENTIFICATION OF ELECTRONIC EFFECTS IN MOLECULAR COMPLEXES, SUCCESS IN CHEMISTRY AND CHEMICAL TECHNOLOGIES Vol. XXXIV (2020) https://muctr.ru/upload/iblock/282/2822ffeb4ffe7ece74216327f87bccad.pdf
6405 Ricardo Pino-Rios, Miquel Solà, The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09549
6406 Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani, Cyclometalation in the (η3-C5H5)Co(η2-C2H2)(PMe3) and (η3-C9H7)Co(η2-C2H2) (PMe3) complexes: A computational investigation, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732220373396
6407 Reza Ghiasi, Maryam Vasfi Sofiyani, Rashin Emami, Quantum‐chemical calculations on the slippage of cyclopentadienyl and indenyl ligands in the (η3‐dienyl)Ir(PX3)3; (X = H, F, Cl, Me) complexes, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000507
6408 Rui Zhao, Li Sheng, Kunqi Gao, Theoretical prediction of the host of Helium: (HSiO3/2)n (n = 4, 6, 8) POSS material, Materials Today Commun. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2352492820329834
6409 Maksym Fizer, Michael Filep, Oksana Fizer, Cetylpyridinium picrate: Spectroscopy, conductivity and DFT investigation of the structure of a new ionic liquid, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321165
6410 Dongdong Feng, Dawei Guo, Yu Zhang, et al., Adsorption-enrichment characterization of CO2 and dynamic retention of free NH3 in functionalized biochar with H2O/NH3·H2O activation for promotion of new ammonia-based carbon capture, Chem. Eng. J., 409, 128193 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894720343096
6411 Yong-jin Peng, He-Huang, Chang-jun Wang, et al., Probing the dynamical behavior in glass transition of PVPh-PEO blend, J. Nano-cryst. Solid., 554, 120561 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022309320306712
6412 Xun Kan, Guanqing Zhang, Yingying Luo, et al., Efficient catalytic removal of COS and H2S over graphitized 2D micro-meso-macroporous carbons endowed with ample nitrogen sites synthesized via mechanochemical carbonization, Green Energy Environ. (2020) https://www.sciencedirect.com/science/article/pii/S246802572030251X
6413 Ye Tao, Lele Tang, Qi Wei, et al., Near-Infrared-Excitable Organic Ultralong Phosphorescence through Multiphoton Absorption, Research, 2020, 2904928 (2020) https://spj.sciencemag.org/journals/research/2020/2904928/
6414 Chang-Sheng Wang, Qiao Sun, Felipe García, Cobalt-Catalyzed Intermolecular [2+2+2] Cycloaddition of Nitriles and Alkynes: Facile Synthesis of Polyarylpyridines and Their Mechanochemical Cyclodehydrogenation to Nitrogen-Containing Polyaromatics, ChemRxiv (2020) https://chemrxiv.org/articles/preprint/Cobalt-Catalyzed_Intermolecular_2_2_2_Cycloaddition_of_Nitriles_and_Alkynes_Facile_Synthesis_of_Polyarylpyridines_and_Their_Mechanochemical_Cyclodehydrogenation_to_Nitrogen-Containing_Polyaromatics/13465697
6415 Fahad A. Alharthi, Nabil Al-Zaqri, Ali Alsalme, et al., Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations, J. Mol. Liq., 324, 115134 (2021) https://www.sciencedirect.com/science/article/pii/S0167732220373761
6416 J. Priscilla, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Spectroscopic, electron localization function, chemical reactivity and antihypertensive activity study on hordenine alkaloid by density functional theory approach, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321360
6417 Yuying Ma, Kai Zhang, Yuchen Zhang, et al., Intermolecular interaction on excited-state properties of fluoro-substituted thermally activated delayed fluorescence molecules with aggregation-induced emission: a theoretical perspective, Mol. Phys. (2020) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1862931
6418 Toon Verstraelen, William Adams, Leila Pujal, et al., IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26468
6419 Tingting Zhu, Ping Ning, Zezhi Chen, Structures and spectroscopic properties of low-energy candidate structures for toluene-(H2O)n (n=1–10) clusters, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220374559
6420 Renyer A.Costa, Gabriel de A.Barros, Jonathas N.da Silva, Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321578
6421 Guang-Yan Sun, Song Xiao, Long Yi Jin, Jianping Wang, The Mechanism of Selective Binding Ability between Opiate Metabolites and Acyclic Cucurbit[4]uril: an MD/DFT Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05728b
6422 Yuying Ma, Kai Zhang, Yuchen Zhang, et al., Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08994
6423 Chao-Jing Sun, Guoyun Meng, Ya Li, et al., Millisecond Time-scale Photoluminescence of B–N-doped Tetrathienonaphthalene with Borane/Amine Substituents, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03196
6424 Chattarika Sukpattanacharoen, Nawee Kungwan, Theoretical insights of solvent effect on excited-state proton transfers of 2-aryl-3-hydroxyquinolone, J. Mol. Liq., 325, 115035 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220372779
6425 Anton V. Kuzmin, Bagrat A. Shainyan, Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN4-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04727
6426 Hongling Zhang, Mingxing Shi, Jianzhe Ma, et al., The interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+: Experimental study and theory calculation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220374857
6427 Simon Claude NDIKA NGOMB, TAMAFO FOUEGUE Aymard Didier, A.T.E.B.A.A.M.A.N.A.Baruch, et al., DFT/B3LYP AND BP86 EXAMINATION OF MONONUCLEAR HALF-SANDWICH nd7 METALLO DRUG COMPLEXES BASED ON N∩O DENDRITIC SCAFFOLDS, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326320306197
6428 S. Kenouche, A. Belkadi, R. Djebaili, N. Melkemi, High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326320306173
6429 Ming Li, Chengyu Wang, Di Wang, Jian Li, Structure-Dependent Photoluminescence of Europium(III) Coordination Oligomeric Silsesquioxane: Synthesis and Mechanism, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04365
6430 Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4181
6431 Zheyuan Liu, Xiaojiao Jin, Yanfeng Dang, Mechanistic Studies of Copper(I)-Catalyzed Stereoselective [2,3]-Sigmatropic Rearrangements of Diazoesters with Allylic Iodides/Sulfides, ACS Catal., 11, 691 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c04620
6432 Mostafa Khoshsefat, Mohsen Mogheiseh, Gholam Hossein Zohuri, Saeid Ahmadjo, Topological and Electronic Properties of Chlorine-Substituents on the α-Diimine Ni-based Catalysts, Polymer Science, Series B, 62, 602 (2020) https://link.springer.com/article/10.1134/S1560090420330039
6433 Yuting He, Ding Jiang, Xue Li, et al., Efficient fixation of CO2 into carbonates by tertiary N-functionalized poly(ionic liquids): Experimental-theoretical investigation, J. CO2 Util., 44, 101427 (2021) https://www.sciencedirect.com/science/article/abs/pii/S221298202031057X
6434 Tian Lu, Minjie Li, Zhenpeng Yao, Wencong Lu, Accelerated Discovery of Boron-dipyrromethene Sensitizer for Solar Cells by Integrating Data Mining and First Principle, J. Materiomics (2021) https://www.sciencedirect.com/science/article/pii/S2352847820305426
6435 Jipeng Xu, Su Xue, Jinli Zhang, et al., Molecular Design of the Amphiphilic Polymer as a Viscosity Reducer for Heavy Crude Oil: From Mesoscopic to Atomic Scale, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c03260
6436 Jianjun Zhang, Yubin He, Kaiyu Zhang, et al., Cation‐dipole Interaction that Creates Ordered Ion Channels in an Anion Exchange Membrane for Fast OH− Conduction, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17133
6437 Yingjie Li, Haiyu Chang, Hui Yan, et al., Reversible Absorption of Volatile Organic Compounds by Switchable-Hydrophilicity Solvents: A Case Study of Toluene with N,N-Dimethylcyclohexylamine, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.0c04443
6438 Eugene A. Katlenok, Anton V. Rozhkov, Oleg V. Levin, et al., Halogen Bonding Involving Palladium(II) as an XB Acceptor, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01474
6439 Emmanuel I. Ubana, Hitler Louis, Obieze C. Enudi, et al., DFT Study of the Structural, Electronic, Bonding Nature, NBO Analysis, and Thermodynamic Properties of Halogenated (F, Cl, Br) and Heteroatom (O, N, S) doped Cyclopropane, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-136338/v1_stamped.pdf
6440 He Jiang, Jibiao Jin, Zijie Wang, et al., Constructing Donor-resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors, Research (2021) https://spj.sciencemag.org/journals/research/aip/9525802/
6441 Wenqi Liu, Leighton O. Jones, Huang Wu, et al., Supramolecular Gold Stripping from Activated Carbon Using α-Cyclodextrin, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.0c11769
6442 Wei Sun, Fei Wang, Bao Zhang, et al., A rechargeable zinc-air battery based on zinc peroxide chemistry, Science, 371, 46 (2021) https://science.sciencemag.org/content/371/6524/46.abstract
6443 Venkatesh Gude, Kumar Biradha, Effect of Noncovalent Interactions on the Intersystem Crossing Behavior in Charge-Transfer Cocrystals of 3,5-Dinitrobromobenzene, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08726
6444 Ruijuan Shi, Luojia Liu, Yong Lu, et al., In Situ Polymerized Conjugated Poly(pyrene‐4,5,9,10‐tetraone)/Carbon Nanotubes Composites for High‐Performance Cathode of Sodium Batteries, Adv. Energy Mater. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202002917
6445 Bin Shi, Li Yuan, Tianyu Tang, et al., Spectral analysis and density functional theory study of tert-butylhydroquinone. Acta Phys. Sin. (2021) http://wlxb.xml-journal.net/article/doi/10.7498/aps.70.20201555
6446 Ming Lin, Xianwei Hu, Jiangyu Yu, et al., Raman spectroscopy and quantum theory calculations on complexes in the KF-AlF3-Al2O3 system, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220375097
6447 Bifa Cao, You Li, Qiao Zhou, et al., Synergistically improving myricetin ESIPT and antioxidant activity via dexterously trimming atomic electronegativity, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732220375140
6448 Fu-de Ren, Wen-jing Shi, Duan-lin Cao, et al., A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field, J. Mol. Model., 27, 4 (2021) https://link.springer.com/article/10.1007/s00894-020-04624-w
6449 Haydar A. Mohammad-Salim, Nivedita Acharjee, Hassan H. Abdallah, Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective, Theor. Chem. Acc., 140, 1 (2021) https://link.springer.com/article/10.1007/s00214-020-02703-y
6450 Bowen Li, Jianzhong Chen, Yong Lv, et al., Influence of Humidity on Fatigue Performance of CFRP: A Molecular Simulation, Polymers, 13, 140 (2021) https://www.mdpi.com/2073-4360/13/1/140
6451 Water distribution in confined space of single-wall carbon nanotube. Acta Phys. Sin. (2021) http://wlxb.xml-journal.net/article/doi/10.7498/aps.70.20201523
6452 Shixun Sun, Jiaming Song, Naiyu Cui, et al., Research of weak interaction between water and different monolayer graphene systems, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000048
6453 Jiabin Yin, Xingxiang Guo, Yingxin Sun, et al., Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c07614
6454 Chao-Jiang Zhang, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng, Anion Photoelectron Spectroscopy and Theoretical Studies of Al4C6–/0: Global Minimum Triangle-Shaped Structures and Hexacoordinated Aluminum, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10048
6455 Nor Ain Fathihah Abdullah, Sharizal Hasan, Lee Sin Ang, AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach, Sci. Lett., 15, 90 (2021) myjms.mohe.gov.my/index.php/SL/article/view/11798/5743
6456 Kei Ota, Rei Kinjo, Aromatic nature of neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives, RSC Adv., 11, 592 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra09040a
6457 Qian Yang, Fan Xie, Tao Lu, et al., Hydrogen bonding interactions in the 1,1,1,3,3,3-hexafluoro-2-propanol∙∙∙1,4-dioxane complex: Rotational spectroscopy and density functional theory calculations, J. Mol. Spectrosc., 376, 111408 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022285220301764
6458 Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, et al., Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions, Organics, 2, 1 (2021) https://www.mdpi.com/2673-401X/2/1/1
6459 Jingxiong Gao, Songyi Han, Haiming Hua, et al., Phenyl TrifluoroMethane sulfonate as a novel electrolyte additive for enhancing performance of LiNi0·6Co0·2Mn0·2O2/Graphite cells working in wide temperature ranges, J. Power Sources., 487, 229416 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0378775320317006
6460 Boqiang Gao, Qianqian Chang, Hu Yang, Selective adsorption of ofloxacin and ciprofloxacin from a binary system using lignin-based adsorbents: Quantitative analysis, adsorption mechanisms, and structure-activity relationship, Sci. Total Environ., 765, 144427 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969720379584
6461 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, Uptake of microplastics by carrots in presence of As (III): combined toxic effects, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421000194
6462 Ze-Lin Zhu, Ling-Yang Hsu, Wun-Shan Tai, et al., Revealing the role of 1,2,4-triazolate fragment of blue-emitting bis-tridentate Ir(III) phosphors: photophysical properties, photo-stabilities and applications, Mater. Today Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468606921000010
6463 B.S. Hou, Q.H. Zhang, Y.Y. Li, et al., In-depth insight into the inhibition mechanism of pyrimidine derivatives on the corrosion of carbon steel in CO2-containing environment based on experiments and theoretical calculations, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010938X21000020
6464 Kai Li, Dong-Hui Xu, Xin Wang, Xiangyang Liu, Ultrafast Channel I and Channel II Charge Generation Processes at a Nonfullerene Donor-Acceptor PTB7:PDI Interface is Crucial for Its Excellent Photovoltaic Performance, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05362g/
6465 Suming Jing, Zhenming Jiang, Qingjie Jiao, et al., 3,5-difluoro-2,4,6-trinitroanisole: promising melt-cast insensitive explosives instead of TNT, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/full/10.1080/07370652.2020.1859645
6466 Fei Sun, Chaowei Yang, Zhibin Qu, et al., Inexpensive activated coke electrocatalyst for high-efficiency hydrogen peroxide production: coupling effects of amorphous carbon cluster and oxygen dopant, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337320312777
6467 Paola Peluso, Alessandro Dessì, Roberto Dallocchio, et al., Enantioseparation of 5,5′-Dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on Polysaccharide-Based Chiral Stationary Phases Exploring Chalcogen Bonds in Liquid-Phase Chromatography, Molecules, 26, 221 (2021) https://www.mdpi.com/1420-3049/26/1/221
6468 Yusi Peng, Chenglong Lin, Li Long, et al., Charge-Transfer Resonance and Electromagnetic Enhancement Synergistically Enabling MXenes with Excellent SERS Sensitivity for SARS-CoV-2 S Protein Detection, Nano-Micro Lett., 13, 52 (2021) https://link.springer.com/article/10.1007/s40820-020-00565-4
6469 Mriganka Sekhar Manna, Chandan Kumar Das, Susanta Ghanta, Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01694-7
6470 Mina Ahraminejad, Reza Ghiasi, Bita Mohtat, Roya Ahmadi, Computational investigation of the substituent effect in the [2 + 4] Diels–Alder cycloaddition reactions of HSi≡Si(para‐C6H4X) with benzene, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000428
6471 Chaima Daghar, Noureddine Issaoui, Thierry Roisnel, et al., Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286020321335
6472 Shengqiang Zhou, Xiyuan Sun, Gang Jiang, A DFT study on the adsorption of nucleobases with Au20, J. Mol. Model., 27, 29 (2021) https://link.springer.com/article/10.1007/s00894-020-04618-8
6473 Jin Lin, Qiangsheng Sun, Wei Sun, A DFT study on the C–H oxidation reactivity of Fe(IV)–oxo species with N4/N5 ligands derived from L-proline, RSC Adv., 11, 2293 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra08496d
6474 Dawei Wu, Jing Liu, Yingju Yang, et al., The role of SO2 in arsenic removal by carbon-based sorbents: A DFT study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721000383
6475 Yanan Wang, Yurong Guo, Zibo Wu, et al., Conformational torsion, intramolecular hydrogen bonding and solvent effects in intersystem crossing of singlet-triplet excited states for heavy-atom-free organic long persistent luminescence, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000179
6476 Amrit Singh, Amritpal Singh, Amanjot, Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01689-4
6477 Akbar Ali, Aleksey Kuznetsov, Muhammad Usman Khan, 2-Amino-6-Methylpyridine Based Co-Crystal Salt Formation Using Succinic Acid: Single-Crystal Analysis and Computational Exploration, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021000247?via%3Dihub
6478 Shanshan Ma, Meishan Wang, Yanli Liu, Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2, J. Mol. Model., 27, 33 (2021) https://link.springer.com/article/10.1007/s00894-020-04641-9
6479 Weixuan Zeng, Ouissam El Bakouri, Dariusz W. Szczepanik, et al., Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Excited_State_Character_of_Cibalackrot-Type_Compounds_Interpreted_in_Terms_of_H_ckel-Aromaticity_A_Rational_for_Singlet_Fission_Chromophore_Design/13515989
6480 Liqiang Liu, Hongmei Qu, Xiaomin Li, et al., Novel naphthalimide derived fluorescent probe based on aggregation-induced emission for turn-on detection of hydrogen sulfide, Tetrahedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S004040202100003X
6481 Jinfeng Zhao, Bing Jin, Unraveling photo-excited behaviors and proton transfer mechanisms for coexisting 5-methoxy-salicylaldhyde azine isomers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000350
6482 Yin Zheng, Tianzhu Qin, Weiwei Zi, Enantioselective Inverse Electron Demand (3 + 2) Cycloaddition of Palladium-Oxyallyl Enabled by a Hydrogen-Bond-Donating Ligand, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c11504
6483 B. Gassoumi, F. E. Ben Mohamed, N. Khedmi, et al., Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation, J. Mol. Model., 27, 16 (2021) https://link.springer.com/article/10.1007/s00894-020-04622-y
6484 Masoome Sheikhi, Yavar Ahmadi, Sadegh Kaviani, Siyamak Shahab, Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01697-4
6485 Shijie Wang, Huiqin Wang, Nana Tian, Hong Yan, Insights for diastereoselectivity in synthesis of 2,3-dihydropyrroles by photochemical ring contraction of 1,4-dihydropyridines, Tetrahedron Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0040403920313216
6486 Hossein Sabet-Sarvestani, Hossein Eshghi, Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01704-8
6487 Zhenfei Yang, Xinnian Xia, Luhua Shao, et al., Efficient photocatalytic degradation of tetracycline under visible light by Z-scheme Ag3PO4/mixed-valence MIL-88A(Fe) heterojunctions: mechanism insight, degradation pathways and DFT calculation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S138589472100053X
6488 Atyeh Rahmanzadeh, Mahyar Rezvani, Masoud Darvish Ganji, Understanding the interaction properties of an eco-friendly corrosion inhibitor on Zn (1 1 0) surface: Comprehensive DFT-based MD simulation, ResearchSquare (2021) https://www.researchsquare.com/article/rs-135917/v1
6489 Fan Zhang, Tiantian Li, Wanting Chen, et al., Highly stable electron-withdrawing Cdouble bondO link-free backbone with branched cationic side chain as anion exchange membrane, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0376738821000053
6490 Vera V. Voinova, Nikita A. Selivanov, Ivan V. Plyushchenko, et al., Fused 1,2-Diboraoxazoles Based on closo-Decaborate Anion–Novel Members of Diboroheterocycle Class, Molecules, 26, 248 (2021) https://www.mdpi.com/1420-3049/26/1/248/htm
6491 Jia Wei, Yuanzuo Li, Peng Song, et al., Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/10.1021/acs.jpca.0c09309
6492 Ivaylo Tankov, Rumyana Yankova, Nature of the chemical interactions in the multifunctional ionic liquid tris(2-aminothiazolium) hydrogen sulfate sulfate monohydrate, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000921
6493 Yadong Liu, Rui Li, Yahong Liu, et al., Theoretical study on the electronic structure of NaS including spin-orbit coupling, J. Quant. Spectrosc. Ra. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022407321000133
6494 K. Anbazhakan, R. Praveena, K. Sadasivam, Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-020-01722-6
6495 Liying Mu, Wenjing Fan, Xiang-Ai Yuan, Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity, Mol. Catal., 502, 111394 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000110
6496 Mikhail A. Bondarenko, Alexander S. Novikov, Pavel A. Abramov, et al., 2,3,4,5-Tetraiodopyrrole as a building block for halogen bonding: formation of supramolecular hybrids with organic iodide salts in solid state, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021000624
6497 Wenliu Zhuang, Suhao Wang, Qiang Tao, et al., Synthesis and Electronic Properties of Diketopyrrolopyrrole-Based Polymers with and without Ring-Fusion, Macromolecules (2021) https://pubs.acs.org/doi/full/10.1021/acs.macromol.0c02326
6498 Constantinos A. Tsipis, Evangelos G. Bakalbassis, Stavroula A. Zisopoulou, John K. Gallos, Probing the anomeric effect and mechanism of isomerization of oxazinane rings by DFT methods, Org. Biomol. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ob/d0ob02453h
6499 Saba Hadidi, Farshad Shiri, High selective gas-phase rearrangement reaction of TCDD induced by excess electron attachment: theoretical insight on the decomposition mechanism of one of the most toxic chemical known to science, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521000874
6500 Fajar I. Pambudi, Niko Prasetyo, Insight into the Structure of the Heulandite-type Zeolite Containing Aromatic Compounds using Periodic Density Functional Theory, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821000209
6501 Shuang Yue, Chunbo Wang, Ziyang Xu, et al., A theoretical exploration of the effect and mechanism of CO on NO2 heterogeneous reduction over carbonaceous surfaces, Fuel., 290, 120102 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236120330994
6502 Tong Wei, Zhilin Yang, Mi Zhou, et al., Comparison of biotransformation mechanisms of 2, 4, 6-trinitrotoluene and its hydride-Meisenheimer metabolite by the old yellow enzyme family of flavoproteins, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647220300361
6503 Taiping Hu, Zeyi Tu, Guangchao Han, Yuanping Yi, Origin of High-Efficiency Near-Infrared Organic Thermally Activated Delayed Fluorescence: The Role of Electronic Polarization, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09582
6504 Luis O. de Araujo, Alfredo L. Neto, Lucas Scalon, et al., Electron-vibrational coupling on the absorption spectrum of dithienyl-diketopyrrolopyrrole dye, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821000085
6505 Mariusz Michalczyk, Magdalena Malik, Wiktor Zierkiewicz, Steve Scheiner, Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10814
6506 Jun Lu, Qing-Hua Lu, Xiao-Jun Li, Study on the growth patterns and simulated photoelectron spectroscopy of double vanadium atoms doped silicon clusters V2Sin(n ≤ 12) and their anions, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1864042
6507 Yuntian Xiao, Ling Zhou, Hongxun Hao, et al., Cocrystals of Propylthiouracil and Nutraceuticals toward Sustained-Release: Design, Structure Analysis, and Solid-State Characterization, Cryst. Growth Des. (2021) http://www.060193.top/e/action/ListInfo/?classid=94
6508 Steve Scheiner, Comparison of Bifurcated Halogen with Hydrogen Bonds, Molecules, 26, 350 (2021) https://www.mdpi.com/1420-3049/26/2/350
6509 Fangjia Fu, Kang Liao, Ziteng Liu, et al., Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c09611
6510 Shuangyu Wang, Jiaqi Liu, Peng Cheng, et al., Application of an immobilized ionic liquid for the preparation of hydroxylamine via hydrolysis of cyclohexanone oxime, ZAAC (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202000370
6511 Peipei Li, Menghang Li, Fan Zhang, et al., High-efficient nucleic acid separation from animal tissue samples via surface modified magnetic nanoparticles, Sep. Purif. Technol., 262, 118348 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621000502 (Multiwfn was not properly cited!)
6512 Guoqing Wu, Ying Liu, Guangliang Liu, et al., Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221001379
6513 Tian Lu, Qinxue Chen, Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, ChemRxiv (2021) https://doi.org/10.26434/chemrxiv.13591142
6514 Zeyu Liu, Tian Lu, Aihua Yuan, et al., Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues, ChemRxiv (2021) https://doi.org/10.26434/chemrxiv.13557941.v1
6515 Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues, ChemRxiv (2021) https://doi.org/10.26434/chemrxiv.13557941
6516 Azam Marjani, Mehdi Ghambarian, Mohammad Ghashghaee, Alkali metal doping of black phosphorus monolayer for ultrasensitive capture and detection of nitrogen dioxide, Sci. Rep., 11, 842 (2021) https://www.nature.com/articles/s41598-020-80343-9
6517 Chaofeng Huang, Yaping Wen, Jin Ma, et al., Unraveling fundamental active units in carbon nitride for photocatalytic oxidation reactions, Nat. Commun., 12, 320 (2021) https://www.nature.com/articles/s41467-020-20521-5 (Multiwfn was not properly cited!)
6518 Weijie Chi, Chao Wang, Xiaogang Liu, State-crossing from a Locally Excited to an Electron Transfer State(SLEET) Model Rationalizing the Aggregation-induced Emission Mechanism of (Bi)piperidylanthracenes, Chem. Res. Chin. Univ. (2021) https://link.springer.com/article/10.1007/s40242-021-0397-y
6519 Fan Yua, Zhaoman Zhoua, Jiajia Songa, Yanying Zhao, DFT and AFIR study on the copper(I)-catalyzed mechanism of 5-enamine-trisubstituted-1,2,3-triazole synthesis via C–N cross-coupling and the origin of ring-opening of 2H-azirines, RSC Adv., 11, 2744 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra07498e
6520 Meifang Chen, Shengrui Tong, Zhen Wang, et al., Reaction mechanism and kinetics of Criegee intermediate and hydroperoxymethyl formate, J. Environ. Sci., 105, 128 (2021) https://www.sciencedirect.com/science/article/abs/pii/S100107422030526X
6521 Hong Chen, Zonghua Wang, Peng Zhao, et al., Comparative study of the hydrogen bonding properties between bis(fluorosulfonyl)imide/bis(trifluoromethyl)sulfonylimide-based ether-functionalized ionic liquids and methanol, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221000593
6522 Niloufar Dorosti, Soghra Nikpour, Foroogh Molaei, Maciej Kubicki, A triorganotin(IV) cocrystal with pyridinic phosphoramide: crystal structure and DFT calculations, Chem. Papers (2021) https://link.springer.com/article/10.1007/s11696-020-01461-2
6523 Qiushuang Xu, Yanli Liu, Chunyue Wang, et al., Photophysical Investigation of Maleimide Units Substituted [5]Carbohelicene Derivatives: Absorption, Emission, ECD and CPL Spectral-shapes, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321000119 (Multiwfn was not properly cited!)
6524 Cheng-Cheng Feng, Zhang Zhang, Zi-Rui Wang, et al., Experimental and Theoretical Studies on Effects of Structural Modification of Tin Nanoclusters for Third-Order Nonlinear Optical Properties, Inorg. Chem. (2021) https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c03331
6525 Kejun Chen, Maoqi Cao, Yiyang Lin, et al., Substituent-induced electronic localization of nickel phthalocyanine with enhanced electrocatalytic CO2 reduction, ResearchSquare (2021) https://www.researchsquare.com/article/rs-138056/v1
6526 Xuwen Chen, Davide Vione, Thomas Borch, et al., Nano-MoO2 activates peroxymonosulfate for the degradation of PAH derivatives, Water Res., 192, 116834 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0043135421000324 (Multiwfn was not properly cited!)
6527 Shang Wang, Yan Xu, Xiao-Wei Yu, A phenylalanine dynamic switch controls the interfacial activation of Rhizopus chinensis lipase, Int. J. Biol. Macro., 173, 1 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021001173
6528 Yu Fan, Youzhen Li, Xi Shu, et al., Complexation and Separation of Trivalent Actinides and Lanthanides by a Novel DGA Derived from Macrocyclic Crown Ether: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.0c05317
6529 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes a study involving PBC-DFT, NBO analysis, and QTAIM, Can. J. Chem. (2021) https://cdnsciencepub.com/doi/10.1139/cjc-2020-0309
6530 Wanxiang Zhang, Zhaoyuan Ma, Xingyi Liu, et al., Molecular Mechanism and Absorption Performance Evaluation of CO2 Capture from the PCC Process by Monoethanolamine-Based Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c04970
6531 Xin Li, Linsen Zhou, Zheng Cheng, et al., Synthesis of Tautomerization-inhibited Diamino Substituted Tetraphenylethene Derivatives with Different Mechanochromism: The Vital Role of Chlorine, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qm/d0qm00940g
6532 Chenzhe Xu, Zheng Zhang, Suicai Zhang, et al., Manipulation of Perovskite Crystallization Kinetics via Lewis Base Additives, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202009425
6533 Hongling Zhang, Feng Zhao, Mingzhu Xia, Fengyun Wang, Microscopic adsorption mechanism of montmorillonite for common ciprofloxacin emerging contaminant: Molecular dynamics simulation and Multiwfn wave function analysis, Colloid. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721000558
6534 Xi Chen, Hidehiro Sakurai, Huan Wang, et al., Theoretical study on the molecular stacking interaction and charge transport properties of triazasumanene crystals -from explanation to prediction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06102f
6535 Arooba Sharif, Sobia Jabeen, Saleem Iqbal, Javed Iqbal, Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells, Mat. Sci. Semicon. Proc., 127, 105689 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1369800121000329
6536 Hasnain Sajid, Faizan Ullah, Sidra Khan, et al., Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach, RSC Adv., 11, 4118 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra08099c
6537 Demin Ren, Oskar Smaga, Xinliang Fu, et al., From Antiaromatic Norcorrolatonickel(II) to Aromatic and Nonaromatic Zwitterions: Innocent Ligands with Unbalanced Charge of the Core, Org. Lett. (2021) https://pubs.acs.org/doi/full/10.1021/acs.orglett.0c04227
6538 Jiaqian Wan, Yehong Gong, Zhengdong Xu, et al., Molecular dynamics simulations reveal the destabilization mechanism of Alzheimer's disease-related tau R3-R4 Protofilament by norepinephrine, Biophys. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301462221000016
6539 Jian-Xiong Yang, Yan Alexander Wang, How Long Can A C–C σ-Single Bond Be? . Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08924
6540 Tat’yana F. Savel’yeva, Olga V. Khromova, Vladimir A. Larionov, et al., Expanding the Family of Octahedral Chiral-at-Metal Cobalt(III) Catalysts by Introducing Tertiary Amine Moiety Into the Ligan, Catalysts, 11, 152 (2021) https://www.mdpi.com/2073-4344/11/2/152
6541 Ruobing Wang, Chan Zou, Effects of CO2/NO/SO2 in flue gas on selenium adsorption on carbonaceous surface, Can. J. Chem. Eng. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjce.24041
6542 Payam Dana, Hamid Reza Shamlouei, Afsaneh Maleki, Sadif A. Shirvan, Push–pull effect to improve the electronic and optical properties of [7] circulene, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000500
6543 Yuyu Pan, Yao Guo, Mei Zhao, et al., Multiple “Hot exciton” channels molecular design in organic electroluminescence materials: a theoretical investigation, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D0MA00927J#
6544 Benedetta M. Squeo, Aggelos Avramopoulos, Alkmini D. Nega, Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study, Electron. Mater., 2, 24 (2021) https://www.mdpi.com/2673-3978/2/1/3
6545 Yu-Chen Wang, Shishi Feng, WanZhen Liang, Yi Zhao, Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle–Hole Densities, J. Phys. Chem. Lett., 12, 1032 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03514
6546 Brent Lindquist-Kleissler, John S. Wenger, Timothy C. Johnstone, Analysis of Oxygen–Pnictogen Bonding with Full Bond Path Topological Analysis of the Electron Density, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03308
6547 Monther Zreid, Zahra A. Tabasi, Yuming Zhao, Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4192
6548 Jinhu Wang, Cheng Wang, Han Zhang, et al., Mass spectral and theoretical investigations of the transient proton-bound dimers on the cleavage processes of the peptide GHK and its analogues, RSC Adv., 11, 4077 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra07600g
6549 Sevilya N. Yunusovaa, Alexander S. Novikov, Natalia S. Soldatova, et al., Iodonium salts as efficient iodine(III)-based noncovalent organocatalysts for Knorr-type reactions, RSC Adv., 11, 4574 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra09640g
6550 Jing Li, Ying Han, Chuan-Feng Chen, Synthesis of Chiral Helic[1]triptycene[3]arenes and Their Enantioselective Recognition Towards Chiral Guests Containing Aminoindan Groups, Molecules, 26, 536 (2021) https://www.mdpi.com/1420-3049/26/3/536
6551 Yu-Chen Wei, Shin-Wei Shen, Cheng-Ham Wu, et al., Through-Space Exciton Delocalization in Segregated HJ-Crystalline Molecular Aggregates, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c09075
6552 Mahmoud A. A. Ibrahim, Sherif M. A. Saad, Jabir H. Al-Fahemi, et al., External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation, RSC Adv., 11, 4022 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra09765a
6553 Mingxue Li, Qiong Mei, Dandan Han, et al., The roles of HO•, ClO• and BrO• radicals in caffeine degradation: A theoretical study, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969720382668
6554 Nan Li, Zhi Wang, Ming Wang, et al., Swelling-controlled positioning of nanofillers through a polyamide layer in thin-film nanocomposite membranes for CO2 separation, J. Membrane. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0376738821000491
6555 Guocai Tian, Huanhuan Du, Hongmei Zhang, First Principle Analysis on Pyridine Amide Derivatives’ Adsorption Behavior on the Pt (111) Surface, Crystals, 11, 98 (2021) https://www.mdpi.com/2073-4352/11/2/98
6556 Artem Olegovich Surov, Alexander P. Voronin, Nikita Vasilev, et al., Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector with carboxylic acids: virtual screening, crystal structures and solubility performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d0nj05644h
6557 Jiashu Huang, Xiaoshan Zheng, Yang Liu, et al., Integration of Oxygen Vacancies into BiOI via a Facile Alkaline Earth Ion-Doping Strategy for the Enhanced Photocatalytic Performance toward Indometacin Remediation, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421001102
6558 Ying Wang, Jiazhuo Li, Zhiwei Zhou, et al., Halo-fluorescein for photodynamic bacteria inactivation in extremely acidic conditions, Nat. Commun., 12, 526 (2021) https://www.nature.com/articles/s41467-020-20869-8
6559 Qian Zhang, Yongzhong Jia, Jinhe Sun, et al., Lithium isotope separation effect of N-phenylaza-15-crown-5, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221001938
6560 Li-Na Wu, Ming-Yang Li, Ming-Yue Sui, et al., Achieve Panchromatic Absorption for All-Small-Molecule Organic Solar Cells Based on Mono-Porphyrin Molecule by π Bridge Modification, Mater. Today Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S246860692100023X
6561 Bisheng Tan, Chuanguo Chai, Kaiyuan Tan, et al., Molecular polarizabilities of some energetic compounds, J. Mol. Model., 27, 51 (2021) https://link.springer.com/article/10.1007/s00894-020-04540-z
6562 Chen Zhu, Jing-Pei Cao, Zhen Yang, et al., Study on hydrodeoxygenation mechanism of anisole over Ni (111) by first-principles calculation, Mol. Catal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000195
6563 Masoud Arabieh, Mansour Zahedi, The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study, J. Mol. Model., 27, 50 (2021) https://link.springer.com/article/10.1007/s00894-021-04684-6
6564 Naveen Kosar, Hira Tahir, Khurshid Ayub, et al., Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S002236972100038X (Multiwfn was not properly cited!)
6565 Alfredo Leithold Neto, Lucas Scalon, Luis Octavio de Araujo, et al., New insights into DPP3Th and C70 based planar solar cells: A study combining DFT and experimental approach, Chem. Mater. Phys., 262, 124271 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421000547
6566 Zhen Zhang, Jiayi Li, Chaoying Wan, et al., Understanding H2O2-Induced Thermo-Oxidative Reclamation of Vulcanized Styrene Butadiene Rubber at Low Temperatures, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08867
6567 Fenfen Ma, Xiaoyan Zheng, Liangxu Xie, Zesheng Li, Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by Cucurbit[7]uril: A theoretical study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221002051
6568 Jiaping Zhu, Jielai Xu, Chaojian Yao, et al., A new 3D Ag(I)-based high energy metal organic frameworks (HE-MOFs): synthesis, crystal structure and explosive performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj05744d
6569 Bo-Hua Zhang, Jun-An Li, Min Wang, et al., From Luminescence Quenching to High-efficiency Phosphorescence: A Theoretical Study on the Monomer to Dimer of Platinum (II) Complexes with Both 2‑Pyridylimidazol-2-ylidene and Bipyrazolate Chelates, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06269c
6570 Gabriela S. Ludovico, Itallo H. S. Barros, Loide O. Sallum, et al., A new isostructural halogenated chalcone with optical properties, J. Mol. Model., 27, 52 (2021) https://link.springer.com/article/10.1007/s00894-021-04673-9
6571 Nguyen Van Trang, Nguyen Minh Tam, Tran Ngoc Dung, Minh Tho Nguyen, A theoretical design of bipolar host materials for blue phosphorescent OLED, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000140
6572 Mahmoud A. A. Ibrahim, Ossama A. M. Ahmed, Sabry El-Taher, et al., Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.0c05795
6573 Ramling S. Mathpati, Vikas D. Ghule, Srinivas Dharavath, Nitrogen‐rich Compounds with Multiple Azole Rings: Gas Generant, Enthalpy Enhancer and Applicable Cationic Component, Asian J. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202000592
6574 Ze Sun, Lei Su, Doudou Yao, et al., Selective Separation of HNO3 and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c09562
6575 Praveenkumar Sappidi, Xiaoyang Liu, Kathryn E. O’Harra, et al., How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02604
6576 Warinthon Chansen, Jen-Shiang K.Yu, Nawee Kungwan, A TD-DFT Molecular Screening for Fluorescence Probe based on Excited-State Intramolecular Proton Transfer of 2’-Hydroxychalcone Derivatives, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000381
6577 Weiwei Kang, Yan Cui, Yongzhen Yang, An acid induction strategy to construct an ultralight and durable amino-functionalized graphene oxide aerogel for enhanced quinoline pollutants extraction from coking wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721002849
6578 Maedeh kamel, Ali morsali, Heidar Raissi, Kamal Mohammadifard, Theoretical insights into the intermolecular and mechanisms of covalent interaction of Flutamide drug with COOH and COCl functionalized carbon nanotubes: A DFT approach, Chem. Rev. Lett., 3, 23 (2021) http://www.chemrevlett.com/article_104171.html
6579 Chebil Samaher, Chemek Mourad, Kamel Alimi, Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells, J. Mol. Model., 27, 54 (2021) https://link.springer.com/article/10.1007/s00894-020-04654-4
6580 He Wang, Han Wang, Guoshuai Liu, Qun Yan, In-situ Pyrolysis of Taihu Blue Algae Biomass as Appealing Porous Carbon Adsorbent for CO2 Capture: Role of the Intrinsic N, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721004927
6581 Anna Komasa, Elżbieta Bartoszak-Adamska, Zofia Dega-Szafran, Mateusz Gołdyn, Mirosław Szafran, A new diastereomeric type of N-morpholino-spiro derivative. Structural, spectroscopic and computational studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021001496
6582 Yue Fang, Tongkui Yue, Sai Li, et al., Molecular Dynamics Simulations of Self-Healing Topological Copolymers with a Comblike Structure, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02056
6583 Yanxi Chen, Renli Yin, Lixi Zeng, et al., Insight into the effects of hydroxyl groups on the rates and pathways of tetracycline antibiotics degradation in the carbon black activated peroxydisulfate oxidation process, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421002193
6584 Jing Ma, Yutong Wang, Xueqing Yang, et al., DFT Study on the Chemical Absorption Mechanism of CO2 in Diamino Protic Ionic Liquids, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c08500
6585 Jie Li, Zhongteng Wang, Juan Yang, et al., “On-off-on” Fluorescence Switch of Graphene Quantum Dots: A Cationic Control Strategy, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221001860
6586 Lei Xu, Xiao Yang, Zhipeng Wang, et al., Unfolding the Extraction and Complexation Behaviors of Trivalent f-Block Elements by a Tetradentate N,O-Hybrid Phenanthroline Derived Phosphine Oxide Ligand, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03727
6587 Nivedita Acharjee, Haydar A. Mohammad‐Salim, Mrinmoy Chakraborty, et al., Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4189
6588 Wei Li, Jiaye Jin, Xiaonan Wu, et al., Infrared photodissociation spectroscopic and theoretical study of H n C4O+ (n = 1, 2) cation clusters in the gas phase, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1879301
6589 Menghui Xiao, Xinghui Jin, Jianhua Zhou, Bingcheng Hu, 1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01740-y
6590 Zihe Yan, Jianfeng Xue, Min Zhou, et al., Dynamic Monitoring of Phase-Separated Biomolecular Condensates by Photoluminescence Lifetime Imaging, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c05011 (Multiwfn was not properly cited!)
6591 Liang Tan, Jiamei Zhu, Xiaodong He, et al., The mechanism of toluene absorption by phosphonium ionic liquids with multiple sites, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221002270
6592 Meng-Yang Li, Yao-Xiao Zhao, Kun Yuan, et al., Lithium-bromine exchange reaction on C60: First theoretical proposal of stable singlet fullerene carbene without heteroatom, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01589j/
6593 Márcia M. Marinho, Francisco Wagner Q.Almeida-Neto, Emanuelle M. Marinho, et al., Quantum computational investigations and molecular docking studies on amentoflavone, Heliyon, 7, e06079 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021001845
6594 Moses M. Edim, Obieze C. Enudi, Bassey B. Asuquo, et al., Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives, Heliyon, 7, e06138 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021002437
6595 Yan Song, Hongshan Chen, Yan Zhang, Yuehong Yin, High‐capacity hydrogen storage on Li‐decorated B16N16, Environ. Prog. Sustain. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/ep.13623
6596 Hongling Zhang, Jianzhe Ma, Mingxing Shi, et al., Adsorption of two β-blocker pollutants on modified montmorillonite with environment-friendly cationic surfactant containing amide group: batch adsorption experiments and Multiwfn wave function analysis, J. Colloid Interf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021979721000904
6597 Yao-Dong Song, Qian-Ting Wang, Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative, J. Mol. Model., 27, 66 (2021) https://link.springer.com/article/10.1007/s00894-021-04689-1
6598 Xiuting Chen, Zhixin Xiong, Yu Gong, HMNTA Complexes of Tetravalent Metal Ions: On the Roles of Carbonyl Oxygen and Amine Nitrogen in the Stabilization of Gas-Phase M(HMNTA)24+ Complexes, J. Am. Soc. Mass Spectrom. (2021) https://pubs.acs.org/doi/abs/10.1021/jasms.0c00420
6599 S. Krishnan, K. Senthilkumar, The influence of the shape and configuration of sensitizer molecules on the efficiency of DSSCs: a theoretical insight, RSC Adv., 11, 5556 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10613e
6600 P. C. Sumayya, Godsa Merin Babu, K. Muraleedharan, Quantum chemical investigation of the antiradical property of avenanthramides, oat phenolics, Heliyon, 7, e06125 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021002309
6601 Yong-Peng Shen, Hong-Xue Cai, Fang-Yuan Chen, et al., A relativistic DFT probe for small-molecule activation mediated by low-valence uranium metallocenes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj06296k/
6602 Zhengyan Zhao, Wei Liu, Yantao Shi, et al., An insight into the reaction mechanism of CO2 photoreduction catalyzed by atomically dispersed Fe atoms supported on graphitic carbon nitride, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05570k/
6603 Muhammad Ramzan Saeed Ashraf Janjua, Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03730
6604 Mingxue Li, Qiong Mei, Bo Wei, et al., Mechanism and kinetics of ClOradical dot-mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies, Chem. Eng. J., 412, 128728 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721003260
6605 Meng Li, Xin He, Jie Chen, et al., Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10310
6606 ЗБІРНИК МАТЕРІАЛІВ VІІІ ВСЕУКРАЇНСЬКОЇ НАУКОВО-ПРАКТИЧНОЇ КОНФЕРЕНЦІЇ МОЛОДИХ ВЧЕНИХ «НАУКОВА МОЛОДЬ-2020» (2021) https://lib.iitta.gov.ua/722327/1/%D0%97%D0%91%D0%86%D0%A0%D0%9D%D0%98%D0%9A%20%D0%9D%D0%90%D0%A3%D0%9A%D0%9E%D0%92%D0%90%20%D0%9C%D0%9E%D0%9B%D0%9E%D0%94%D0%AC%202020_1.pdf#page=59
6607 Gabriel B. Baptistella, Graciele C.M. Manica, Susan W.de Souza, et al., An oxalate-bridged oxidovanadium(iv) binuclear complex that improves the in vitro cell uptake of a fluorescent glucose analog, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S027753872100053X
6608 Siarhei Hrom, Vladimir V. Sizov, Oleg V. Levin, Aatto Laaksonen, Assembly of [Ni(Schiff)] Films on an Inert Surface: A Multiscale Computational Study, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09085
6609 A. Fazilath Basha, F.Liakath Ali Khan, S.Muthu, M. Rajae, Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21000281
6610 Numan Yuksel, M. Ferdi Fellah, Host–guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil, Monatshefte für Chemie - Chemical Monthly (2021) https://link.springer.com/article/10.1007/s00706-021-02736-4
6611 Yehong Gong, Chendi Zhan, Yu Zou, et al., Serotonin and Melatonin Show Different Modes of Action on Aβ42 Protofibril Destabilization, ACS Chem. Neurosci. (2021) https://pubs.acs.org/doi/abs/10.1021/acschemneuro.1c00038
6612 Shyam K. Pahari, Tugba Ceren Gokoglan, Benjoe Rey B. Visayas, et al., Designing high energy density flow batteries by tuning active-material thermodynamics, RSC Adv., 11, 5432 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10913d
6613 Li-Han Zhu, Hai-Yan Yuan, Jing-Ping Zhang, Enantioselective synthesis of chiral tetrasubstituted allenes: harnessing electrostatic and noncovalent interactions in a bifunctional activation model for N-triflylphosphoramide catalysis, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01250e/
6614 Sofian Gatfaoui, Noureddine Issaoui, Olfa Noureddine, Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02195-y (Multiwfn was not properly cited!)
6615 Ledong Zhu, Xinxi Huo, Jie Zhou, et al., Metabolic Activation Mechanism of 2,2’,3,3’,6,6’-hexachlorobiphenyl (PCB136) by Cytochrome P450 2B6: a QM/MM Approach, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721006471
6616 Jorge Echeverría, Intermolecular Interactions between Thiocyanato Ligands in Metal Complexes, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01479
6617 Olga M. Zarechnayaa, Aleksei A. Anisimovbc, Eugenii Yu Belova, et al., Polycentric binding in complexes of trimethylamine-N-oxide with dihalogens, RSC Adv., 11, 6131 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra08165e
6618 Qiangwen Fan, Guorong Wu, Yong Chen, et al., An unexpected Cu(II) complex of oxidized 1,4-dydropyridine derivative: synthesis, characterization and DFT calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021001885
6619 Yiang Fan, Ying Zhou, Liyuan Zhang, et al., Highly Efficient Catalysts of Phytic Acid-Derivative Cobalt Phosphide Encapsulated in N, P-Codoped Carbon for Activation of Peroxymonosulfate in Norfloxacin Degradation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621000691
6620 Ju Xie, Huizhong Shi, Chao Shen, et al., Heteroatom-bridged pillar[4]quinone: evolutionary active cathode material for lithium-ion battery using density functional theory, J. Chem. Sci., 133, 2 (2021) https://link.springer.com/article/10.1007/s12039-020-01863-5
6621 Yan-Zhi Liu, Kun Yuan, Steve Scheiner, Azabuckybowl-based molecular pincers of fullerenes: A noncovalent intermolecular D-A-D system, Diamond Relat. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S092596352100056X
6622 Zhixin Chen, Lijue Chen, Guopeng Li, et al., Control of quantum interference in single-molecule junctions via Jahn-Teller distortion, Cell. Rep. Phys. Sci., 2, 100329 (2021) https://www.sciencedirect.com/science/article/pii/S2666386421000096
6623 Christian A.Celaya, Luis Felipe Hernández-Ayala, Fernando Buendía Zamudio, et al., Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221002543
6624 Zikai Liu, Qinqin Xu, Chen Yan, et al., Hyperbranched aromatic polyamide modified magnetic nanoparticles for the extraction of benzoylurea insecticides, J. Sep. Sci. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202001153
6625 Xiaofei Miao, Xiangxin Zhang, Sujing Chen, et al., Dual-Redox Enhanced Supercapacitors with Sodium Anthraquinone-2-Sulfonate and Potassium Bromide, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621001791
6626 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Mehrdad Niakousari, A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000310
6627 Rahana Ameen, Fasila P.M, Anakuthil Anoop, Biju A.R, Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000322
6628 Ming Wang, Chong-Yang Zhao, Hai-Yan Zhou, et al., The sequential activation of H2 and N2 mediated by the gas-phase Sc3N+ clusters: Formation of amido unit, J. Chem. Phys. 154, 054307 (2021) https://aip.scitation.org/doi/full/10.1063/5.0029180
6629 Rosa A. S. Couto, Constantino Coelho, Bassim Mounssef, Jr., et al., 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes, Nanometer. (2021) https://www.mdpi.com/2079-4991/11/2/353
6630 Jinghui Shen, Shiyu Feng, Yao Ling, et al., Responsive Zwitterionic Polymers with Humidity and Voltage Dual-Switching for Multilevel Date Encryption and Anticounterfeiting, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c00014
6631 Roger Kloditz, Thomas Radoske, Moritz Schmidt, et al., Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)2], Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03424
6632 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Struct. Chem., 32, 481 (2021) https://link.springer.com/article/10.1007%2Fs11224-020-01646-1
6633 Weilu Ding, Xing-Liang Peng, Zhu-Zhu Sun, et al., Ionic liquid decoration for hole transport improvement of PEDOT, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00040C#
6634 Shiqing Huang, Yedong Wang, Chubin Hu, Xiaoyu Yan, Computational Study of 1,2,3-Triazol-5-ylidenes with p-Block Element Substituents, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00050k/
6635 Nana Ma, Chenhao Tu, Qingli Xu, et al., Computational study on the mechanism of hydroboration of CO2 catalysed by POCOP pincer nickel thiolate complexes: concerted catalysis and hydride transfer by a shuttle, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/dt/d0dt04345a/
6636 Hongling Zhang, Mingxing Shi, Mingzhu Xia, et al., The Adsorption Mechanism of Montmorillonite for Different Tetracycline Species at Different pH Conditions: the Novel Visual Analysis of Intermolecular Interactions, Water, Air, Soil Pollut., 232, 65 (2021) https://link.springer.com/article/10.1007/s11270-021-05012-7
6637 Subramanian Ramanathan, M. Sasikumar, S. Prince Makarios Paul, et al., Low cost electrochemical composite material of paper cup waste carbon (P-carbon) and Fluorescein for supercapacitor application, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785320402780
6638 Aziz Khan, Xun Tang, Cheng Zhong, et al., Intramolecular‐Locked High Efficiency Ultrapure Violet‐Blue (CIE‐y <0.046) Thermally Activated Delayed Fluorescence Emitters Exhibiting Amplified Spontaneous Emission, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202009488
6639 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, Muhammad Adnan, Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12238
6640 Zhi-You Hao, Gang Ni, Dong Liang, et al., A New Brominated Norsesquiterpene Glycoside From the Rhizomes of Acorus tatarinowii Schott, Nat. Prod. Commun. (2021) https://journals.sagepub.com/doi/full/10.1177/1934578X21992266
6641 D. Ravichandran, R. Akilan, S. Vinnarasi, et al., Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C3N4 quantum dots through H-functionalized and B-doped complexes: A Density Functional study, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521003702
6642 Navid Salehia, Ladan Edjlali, Esmail Vessally, et al., The investigation of cavity-trapped electrons in the Nan@Tetracyanoethylene (n=1-4) systems, Chem. Rev. Lett., 3, 207 (2020) http://www.chemrevlett.com/article_107317_faa6bbf4f13b7bfac981a3880835882b.pdf
6643 Qian Zhu, Chao Wang, Jie Yin, et al., Efficient and remarkable SO2 capture: A discovery of imidazole-based ternary deep eutectic solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003202
6644 Lu Lin, Chenshu Dai, Jun Zhu, Probing the origin of the stereoselectivity and enantioselectivity of cobalt-catalyzed [2 + 2] cyclization of ethylene and enynes, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01412e/
6645 Khanittha Kerdpol, Rathawat Daengngern, Chanchai Sattayanon, et al., Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin, 26, 843 (2021) https://www.mdpi.com/1420-3049/26/4/843
6646 Andreas Seymen, Annika Münch, Samantha A. Orr, et al., When Electrons Step in: Polarizing Effects Explored with Triisobutylaluminum, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03471
6647 Xiaoqing Liu, Yuxuan Shang, Zhong‐Ren Chen, Vinyl Groups Containing Tetraphenylethylene Derivatives as Fluorescent Probes Specific for Palladium and the Quenching Mechanism, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202000746
6648 Yimin Xu, Guixiang Wang, Yan Liu, et al., Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01729-7
6649 Wenyan Shi, Yuting Chu, Mingzhu Xia, et al., The adsorption performance and micro-mechanism of MoS2/montmorillonite composite to atenolol and acebutolol: Adsorption experiments and a novel visual study of interaction, Ecotoxicol. Environ. Safety, 213, 111993 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321001044
6650 Satter Rohman, Rahul Kar, Sandwich complexes of Ruthenium, and Osmium with group 13 analogues of N-Heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21000384
6651 Jia-Hao Li, Xian-Yong Wei, Hai-Feng Zhao, et al., Effective Separation of Condensed Arenes from High-Temperature Coal Tar and Insight into Related Intermolecular Interactions, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c02776
6652 Qiuju Wang, Zhao Zhang, Guoren Xu, Guibai Li, Pyrolysis of penicillin fermentation residue and sludge to produce biochar: antibiotic resistance genes destruction and biochar application in the adsorption of penicillin in water, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421003484
6653 Xiaochun Wang, Tiechun Li, Cuiping Ma, A novel ICT-based chemosensor for F- and its application in real samples and bioimaging, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421003472
6654 Shengzheng Guo, Zongqiu Li, Shichao Du, et al., Thermodynamic analysis and molecular dynamic simulation of solid-liquid phase equilibrium of imazapyr in twelve pure organic solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003561 (Multiwfn was not properly cited!)
6655 Ping Duan, Kai Qu, Jin-Yun Wang, et al., Effective suppression of conductance in multichannel molecular wires, Cell Rep. Phys. Sci., 2, 100342 (2021) https://www.sciencedirect.com/science/article/pii/S2666386421000278
6656 Renáta Chromá, Mária Vilková, Ivan Shepa, et al., Investigation of tetrabutylammonium bromide-glycerol-based deep eutectic solvents and their mixtures with water by spectroscopic techniques, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003421
6657 Renyer A. Costa, Jonathas N. da Silva, Viviane G. Oliveira, et al., New insights into structural, electronic, reactivity, spectroscopic and pharmacological properties of Bergenin: Experimental, DFT calculations, MD and docking simulations, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003500
6658 Lu Cao, Hongguang Liu, Wenjun Xie, et al., Real-time Monitoring of Aristolochic Acid I Reduction Process Using Surface-enhanced Raman Spectroscopy with DFT Simulation, Biosens. Bioelect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0956566321000981
6659 Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood, Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake;aDFT study, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-209734/v1_stamped.pdf
6660 Jun Zhu, Yi Han, Yong Ni, et al., Facile Synthesis of Nitrogen-Doped [(6.)m8]nCyclacene Carbon Nanobelts by a One-Pot Self-Condensation Reaction, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00409
6661 Jianbo Fu, Baoguo Wang, Yafang Chen, et al., Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation, R. Soc. Open Sci. 8, 200345 (2021) https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.200345
6662 Chen Zhang, Suhong Tian, Fanzhi Qin, et al., Catalyst-free activation of permanganate under visible light irradiation for sulfamethazine degradation: Experiments and theoretical calculation, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0043135421001135
6663 G. Krishnamoorthy Ila, The Suppression of Intramolecular Charge Transfer by Tautomerism in 2-(4′-Amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine: Intramolecular Proton Transfer versus Intermolecular Proton Transfer, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000721
6664 T. Sasitha, Winfred Jebaraj John, Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one, Heliyon, 7, e06127 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021002322
6665 Zhicheng Ye, Haiping Su, Cheng Lian, et al., Molecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2020.1869735
6666 Yuxuan Feng, Jizhong Ren, Hui Li, et al., Effect of Thermal Annealing on Gas Separation Performance and Aggregation Structures of Block Polyimide Membranes, Polymer (2021) https://www.sciencedirect.com/science/article/abs/pii/S0032386121001610
6667 Jean Custodio, Giulio Demetrius Creazo d'Oliveira, Fernando Gotardo, et al., Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06469f
6668 Deng Zhao, Hui Liu, PengCheng Lu, et al., DFT study of the catalytic effect of Fe on the gasification of char-CO2, Fuel, 292, 120203 (2021) https://www.sciencedirect.com/science/article/abs/pii/S001623612100079X
6669 Fufei Sun, Min Xie, Yu Zhang, et al., Spectroscopic evidence of the C-N covalent bond formed between two interstellar molecules (ISM)：acrylonitrile and ammonia, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06274j (Multiwfn was not properly cited!)
6670 Tai-Bao Wei, Hong-Qiang Dong, Qi Lin, et al., A Novel Photochemical Sensor Based on Quinoline Functionalized Phenazine Derivatives for Multiple Substrates Detection, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d0nj06175a
6671 Hao Ma, Songlin Liu, Lin Zhu, et al., Vibrational Spectroscopy and DFT Analysis of 4-Cyanophenylhydrazine: A Potential SERS Probe, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521001505
6672 Yanming Miao, Shuying Liu, Lijuan Ma, et al., Ultralong and Color-Tunable Room-Temperature Phosphorescence Based on Commercial Melamine for Anticounterfeiting and Information Recognition, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.0c05212
6673 Y. Sheena Mary, Y. Shyma Mary, Ali Shokuhi Rad, Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003779
6674 Guochun Lv, Heng Zhang, Xiaomin Sun, Insight into the formation of organosulfur compounds from the reaction of methyl vinyl ketone with sulfite radical in atmospheric aqueous phase, Sci. Total. Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721008846
6675 Marija Baranac-Stojanović, Milovan Stojanović, Jovana Aleksić, Triplet State (Anti)aromaticity of Some Monoheterocyclic Analogues of Benzene, Naphthalene and Anthracene, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00207d
6676 Xi Yu, Liangshu Zhong, Shenggang Li, Catalytic cycle of the partial oxidation of methane to methanol over Cu-ZSM-5 revealed by DFT calculations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06696f
6677 Carolina Gambetta, Agustina Reynoso, José Natera, Riboflavin sensitized photodegradation of Furaneol in a β-cyclodextrin complex, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000617
6678 Ivana N. Stojiljkovic, Milica P. Rančić, Aleksandar D. Marinković, et al., Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and Quantum Chemical Study, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521001529
6679 Menna El Gaafary, Tatiana Syrovets, Hany M. Mohamed, Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8- methoxy-1H-benzo[f]chromene-2-carbonitrile, Crystals, 11, 184 (2021) https://www.mdpi.com/2073-4352/11/2/184
6680 Shuangshuang Xu, Haiyang Huang, Chengxiong Yuan, et al., Synthesis and Photophysical Properties of Donor-substituted Phenyl-phosphachromones as Potential TADF Material, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00121c
6681 Duomei Xue, Di Wu, Zeren Chen, et al., On Close Parallels between the Zintl-Based Superatom Ge9Be and Chalcogen Elements, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03531
6682 Ruipeng Niu, Shuang Chen, Wenfa Zhou, et al., Modulation of trithiophene-based chalcone positional isomers by twist angle variation: Ultrafast nonlinear optical properties and excited-state dynamics, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021000836
6683 Chen Fan, Huijun Wang, Yang Liu, Xueli Cao, New deep eutectic solvent based superparamagnetic nanofluid for determination of perfluoroalkyl substances in edible oils, Talanta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0039914021001351
6684 Xuefu Hu, Zhiye Wang, Yuming Su, et al., Metal–Organic Layers with an Enhanced Two-Photon Absorption Cross-Section and Up-Converted Emission, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03457
6685 Fan Zhang, Tiantian Li, Wanting Chen, et al., Electron-Donating C-NH2 Link Backbone for Highly Alkaline and Mechanical Stable Anion Exchange Membranes, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c00324
6686 Jiaying Sun, Tao Liu, Ni/Cu-catalyzed silylation of allylic alcohol: Theoretical studies on the mechanisms, regioselectivity, and role of ligand, Mol. Catal., 504, 111456 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000730
6687 Di Zhang, Tom Bond, Mingli Li, et al., Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.0c07853
6688 Zhuolin Ye, Sijun Xie, Ziyi Cao, et al., High-Rate Aqueous Zinc-Organic Battery Achieved by Lowering HOMO/LUMO of Organic Cathode, Energy Storage Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405829721000738
6689 Jie Zhang, Suoping Peng, Shaohui Zheng, Effects of edge substitution of subazaphenalenephthalocyanine with electron withdrawing and/or donating groups on electronic and optical properties: A DFT/TDDFT study, Mater. Chem. Phys., 263, 124420 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421002030
6690 Qian Liu, Shihan Zhao, Yanhua Zhai, et al., Optical-electronic performance and mechanism investigation of dihydroindolocarbazole-based organic dyes for DSSCs, Results Phys. (2021) https://www.sciencedirect.com/science/article/pii/S2211379721001133
6691 Qiong Mei, Fenghuan Wei, Dandan Han, et al., Degradation mechanisms, kinetics and eco-toxicity assessment of 2,4-Dinitrophenol by oxygen-containing free radicals in aqueous solution, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1886365
6692 Hossein Sabet-Sarvestani, Hossein, Eshghi, Mohammad Izadyar, Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-214656/v1_stamped.pdf
6693 K. Jeyasubramanian, B. Thangagiri, A. Sakthivel, et al., A complete review on biochar: Production, property, multifaceted applications, interaction mechanism and computational approach, Fuel, 292, 120243 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121001198 (Multiwfn was not properly cited!)
6694 Xiong Peng, Li Chen, Shujun Liu, et al., Insights into the Interfacial Interaction Mechanisms of p-arsanilic acid Adsorption on Ionic Liquid Modified Porous Cellulose, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2213343721002025
6695 Lei Zhao, Fei Pan, Arshad Mehmood, et al., Improved color stability of anthocyanins in the presence of ascorbic acid with the combination of rosmarinic acid and xanthan gum, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030881462100323X
6696 Anastasiya A. Eliseeva, Daniil M. Ivanov, Anton V. Rozhkov, et al., Bifurcated Halogen Bonding Involving Two Rhodium(I) Centers as an Integrated σ-Hole Acceptor, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00012
6697 Liting Cui, Haining Wang, Sian Chen, et al., The Interaction Energy between Solvent Molecules and Graphene as an Effective Descriptor for Graphene Dispersion in Solvents, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10132
6698 Qilin Xing, Xiang Wang, Xiaojing Yan, et al., Multifunctional butterfly-shaped cyanine dyes: Aggregation-induced emission, high-contrast mechanochromic luminescence, mitochondrial-specific staining and tumor imaging, Dyes Pigments, 188, 109232 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821001005 (Multiwfn was not properly cited!)
6699 Pravin J. Wanjari, Tejender Singh, Firdoos Ahmad Sofi, Prasad V. Bharatam, Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations, J. Mol. Model., 27, 87 (2021) https://link.springer.com/article/10.1007/s00894-021-04707-2
6700 Peng Wu, Haoyue Zheng, Peisheng Cao, et al., Ultralong Room‐Temperature Phosphorescence from Boric Acid, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202101923
6701 Cheng-Ye Zhu, Chang Liu, Jing Yang, et al., Polyamide nanofilms with linearly-tunable thickness for high performance nanofiltration, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0376738821000958 (Multiwfn was not properly cited!)
6702 Zhongxun Tian, Weijun Liu, Qi Yu, Wei Ji, Pyrolysis and carbonization of polyvinyl chloride under electric field: A computational study, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421001330
6703 Tao Zhang, Xiaobin Bing, Dan Wang, et al., Extraction and Multi-scale Mechanism Explorations for Separating Indole from Coal Tar via Tetramethylguanidine-based Ionic Liquids, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2213343721002323
6704 Igor K Petrushenko, Holger Bettinger, Hydrogen adsorption on inorganic benzenes decorated with alkali metal cations: theoretical study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00025j/
6705 Zhimo Wang, Bingbing Suo, Shiwei Yin, Wenli Zou, Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis, Molecules, 26, 1086 (2021) https://www.mdpi.com/1420-3049/26/4/1086
6706 Ban Chen, Xican Li, Xiaojian Ouyang, et al., Comparison of Ferroptosis-Inhibitory Mechanisms between Ferrostatin-1 and Dietary Stilbenes (Piceatannol and Astringin), Molecules, 26, 1092 (2021) https://www.mdpi.com/1420-3049/26/4/1092/htm
6707 Van Tan Tran, Quoc Tri Tran, A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26619
6708 Mert Atilhan, Alberto Cincotti, Santiago Aparicio, Nanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulation, J. Mol. Liq., 330, 115660 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221003858
6709 Can Leng, Kenli Li, Zean Tian, et al., Theoretical Study of Cellulose IINanocrystals with Different Exposed Facets, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-228153/v1_stamped.pdf
6710 Yuqing Cheng, Jiafu Shi, Yizhou Wu, et al., Intensifying Electron Utilization by Surface-Anchored Rh Complex for Enhanced Nicotinamide Cofactor Regeneration and Photoenzymatic CO2 Reduction, Research, 8175709 (2021) https://downloads.spj.sciencemag.org/research/2021/8175709.pdf (Multiwfn was not properly cited!)
6711 Kalishankar Bhattacharyya, Corentin Poidevin, Alexander A. Auer, Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/full/10.1021/acs.jpcc.0c10092
6712 Megha Megha, Arup Banerjee, Tapan K. Ghanty, Role of metcar on the adsorption and activation of carbon dioxide: A DFT Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05756h/
6713 Xinyi Chen, Using Conceptual Density Functional Theory to Investigate the Substituent Effecton π–π System, Master dissertation of National University of Kaohsiung (2021) https://140.127.234.49/bitstream/310360000Q/19103/2/Full-Text%2520(1).pdf
6714 Xuening Zhou, Lihua Kang, Wanzhong Ren, C3N Non-metallic Catalyst for Propane Dehydrogenation: A Density Functional Theory Study, Catal. Lett. (2021) https://link.springer.com/article/10.1007/s10562-021-03564-1
6715 Dezhi Yang, Junzi Cao, Tianyu Heng, et al., Theoretical Calculation and Structural Analysis of the Cocrystals of Three Flavonols with Praziquantel, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01706
6716 Qi Yu, Jingyi Feng, Jie Li, et al., Mechanisms of aromatic molecule - oxygen-containing functional group interactions on carbonaceous material surfaces, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521004902 (Multiwfn was not properly cited!)
6717 Na Hou, Fang-Yue Du, Ran Feng, Hai-Shun Wu, Theoretical exploration of third-order nonlinear optical properties of black phosphorus quantum dots doped with alkali and alkaline-earth metal atoms, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221004451
6718 Jiarong Liu, Ling Liu, Hui Rong, Xiuhui Zhang, The potential mechanism of atmospheric new particle formation involving amino acids with multiple functional groups, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06472f/
6719 Yuting Qiu, Haiyan Yuan, Xiaoying Zhang, Jingping Zhang, Insights into the Chiral Phosphoric Acid-Catalyzed Dynamic Kinetic Asymmetric Hydroamination of Racemic Allenes: An Allyl Carbocation/Phosphate Pair Mechanism, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02956
6720 Maryam Otadi, Ziba PanahiShayegh, Majid Monajjemi, Synthesis and Characterization of Mn doped ZnO Nanoparticles and Degradation of Pyridine in a Batch Reactor Using: Taguchi Experimental Designing & Molecular Mechanic Simulation, Biointerf. Res. Appl. Chem., 11, 12471 (2021) https://biointerfaceresearch.com/wp-content/uploads/2021/01/20695837115.1247112482.pdf
6721 Pan Wang, Gen Luo, Jimin Yang, et al., Theoretical Studies of Rare-Earth-Catalyzed [3 + 2] Annulation of Aromatic Aldimine with Styrene: Mechanism and Origin of Diastereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c03060
6722 Chenyang Zhang, Xuze Han, Gregory V. Korshin, et al., Interpretation of the differential UV-visible absorbance spectra of metal-NOM complexes based on the quantum chemical simulations for the model compound esculetin, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521005129
6723 Zhen Zhang, Yuxin Zhang, Jiayi Li, et al., Accelerated liquefaction of vulcanized natural rubber by thermo-oxidative degradation, Polymer Bull. (2021) https://link.springer.com/article/10.1007/s00289-021-03580-6
6724 Mahbobeh Naderi Namivandi, Avat Arman Taherpour, Mohammad Ghadermazi & Morteza Jamshidi, Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02188-x
6725 Shuo Wang, Zhimin Xu, Yahui Wang, Lifang Tian, DFT investigation of the triphenylphosphine-assisted electrochemical dehydroxylative transformations, Mol. Catal., 504, 111470 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000870
6726 Penghui Ren, Anmin Liu, Maozhong An, Rational design of π bridge to forecast photoelectric performance of dye, Model. Simulat. Mater. Sci. Eng. (2021) https://iopscience.iop.org/article/10.1088/1361-651X/abe927/meta
6727 Songsong Wang, Changliang Han, Liuqi Ye, et al., Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges, Molecules, 26, 1157 (2021) https://www.mdpi.com/1420-3049/26/4/1157/htm
6728 M. Sathish, L. Rajasekaran, D. Shanthi, et al., Spectroscopic (FT-IR, FT-Raman, UV-Vis) Molecular Structure, Electronic, Molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021003136
6729 S M Elgengehi, Kh E El-Kelany, S El-Taher, A DFT investigation of anion-π interactions between halogen oxyanions (XO3−, X = Cl, Br, I) and aromatic π-systems (benzene and coronene), IOP Conf. Ser.: Mater. Sci. Eng., 1046, 012017 (2021) https://iopscience.iop.org/article/10.1088/1757-899X/1046/1/012017/pdf
6730 Yuchun Li, Xiaoting Wang, Hui Wang, et al., Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions, J. Mol. Model., 27, 93 (2021) https://link.springer.com/article/10.1007/s00894-021-04713-4
6731 Clara Iris Aymará Alegre, Bárbara Bulhões Cazula, Helton José Alves, et al., The key role of adsorbate-catalyst interactions into catalytic activity of [CTA+]-Si-MCM-41 from electron density analysis, Mol. Catal., 504, 111472 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000894
6732 Anish Kumar Das, Subarna Maity, Turbasu Sengupta, et al., One-Dimensional Silver-Thiolate Cluster-Assembly: Effect of Argentophilic Interactions on Excited-State Dynamics, J. Phys. Chem. Lett., 12, 2154 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03728
6733 Jie Li, Liang He, Furong Qin, et al., Dual-Enhancement on Electrochemical Performance with Thioacetamide as an Electrolyte Additive for Lithium-Sulfur Batteries, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621003315
6734 Yanjiao Qi, Hong Zhang, Dongmei Wang, et al., Antibacterial efficacy and molecular docking analysis of Huang-Lian-Jie-Du Decoction against the phytopathogenic bacteria P. carotovorum PC1, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021002726
6735 Cesar Gabriel Vera de la Garza, Luis Daniel Solis Rodriguez, Serguei Fomine, Wilmer E. Vallejo Narváez, In silico modelling: electronic properties ofphosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-215500/v1_stamped.pdf
6736 Andrew E. Eisenhart, Thomas L. Beck, Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.0c10942
6737 Marina M. Seitkalieva, Anna V. Vavina, Alexandra V. Posvyatenko, et al., Biomass-Derived Ionic Liquids Based on a 5-HMF Platform Chemical: Synthesis, Characterization, Biological Activity, and Tunable Interactions at the Molecular Level, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08790
6738 Ning Liu, Xiahe Chen, Liyuan Jin, et al., A mechanistic study of the manganese porphyrin-catalyzed C–H isocyanation reaction, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d0qo01442g/
6739 Xiang Xu, Yang You, Xingyu Liu, et al., Experimental and Density Functional Theory Investigations on the Antioxidant Mechanism of Carbon Nanotubes, Carbon (2021) https://www.sciencedirect.com/science/article/abs/pii/S0008622321002700
6740 Hao Su, Xuepeng Zhang, Guoqing Zhang, 2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/2D-Map_of_Intermolecular_Interactions_in_Organic_Chemistry_Reveals_Underrepresented_Area_of_Research/14101487
6741 Wannian Zhang, Zhiqiang Zhang, Shanlin Zhao, et al., Pyromellitic-Based Low Molecular Weight Gelators and Computational Studies of Intermolecular Interactions: A Potential Additive for Lubricant, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.0c03625
6742 Hongling Zhang, Haihua Xu, Mingzhu Xia, et al., The adsorption and mechanism of benzothiazole and 2-hydroxybenzothiazole onto a novel ampholytic surfactant modified montmorillonite: Experimental and theoretical study, Adv. Powder. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121000881
6743 Min Tan, Tao Li, Yulin Zhu, et al., Study on the dissolution of aluminium carbide formed on the graphite cathode in aluminium electrolysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222100492X
6744 K. Haruna, S. Muthu, S. Aayisha, A. Peedikakal, A. A. Al-Saadi, Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors, J. Mol. Model., 27, 94 (2021) https://link.springer.com/article/10.1007/s00894-021-04687-3
6745 Zhongjian Wang, Zhuoyuan Leng, Dianwei Wang, et al., Zn(II) cation-induced solution emission of 4-(4-(1,2,2-triphenylvinyl)phenyl)benzoic acid: Intuitionistic evidence of RIM mechanism, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021002593
6746 Chao Wang, Hui Juan Koh, Zhaochao Xu, Xiaogang Liu, Theoretical studies on triplet formations in nitrobenzoxadiazole (NBD) derivatives: the impact of donor group and heteroatom substitution, Result. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000217
6747 I.K.Petrushenko, K.B.Petrushenko, Evaluating mutual influences of cation-π interactions and H-bonding: Cases of indole and BN-indole, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721001133
6748 Xiaoyan Jin, Rongbao Liao, Ting Zhang, Huiquan Li, Theoretical insights into the dimerization mechanism of aluminum species at two different pH conditions, Inorg. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0020169321000670
6749 Zhe Huang, Yongliang Zhang, Wen-Xiong Zhang, et al., A tris-spiro metalla-aromatic system featuring Craig-Möbius aromaticity, Nat. Commun., 12, 1319 (2021) https://www.nature.com/articles/s41467-021-21648-9
6750 Ilija Cvijetić, Miljan Bigović,Petar Ristivojević, et al., DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids) and iso-α-acidsfrom beer, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-231625/v1_stamped.pdf
6751 Anthony J. Varni, Manami Kawakami, Stephanie A. Tristram-Nagle, Design, synthesis, and properties of a six-membered oligofuran macrocycle, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00084e/
6752 Yue-Hong Yin, Ji-Wen Li, The adsorption of hydrogen on B36Li2+6 and the non-covalent interaction between them, Mol. Phys. (2021) https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1892847
6753 Prasenjit Das, Pratim Kumar Chattaraj, Electride Characteristics of M2(5-E5)2(M= Be, Mg; E= Sb5-), ResearchSquare (2021) https://assets.researchsquare.com/files/rs-232917/v1_stamped.pdf
6754 Tengfei Wang, Danning Zheng, Beibei An, et al., Dual-Ionic Imidazolium Salts to Promote Synthesis of Cyclic Carbonates at Atmospheric Pressure, Green Energy Environ. (2021) https://www.sciencedirect.com/science/article/pii/S2468025721000339
6755 Chuan-Ding Dong, Stefan Schumacher, Microscopic insights into charge formation and energetics in n-doped organic semiconductors, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Microscopic_Insights_into_Charge_Formation_and_Energetics_in_N-Doped_Organic_Semiconductors/14095891
6756 Liangzhou Chen, Xuyao Qi, Jie Tang, et al., Reaction pathways and cyclic chain model of free radicals during coal spontaneous combustion, Fuel., 293, 120436 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003124
6757 Teng-Fei He, Ai-Min Ren, Guo-Hui Li, et al., Impact of ΔEST on Delayed Fluorescence Rate, Lifetime, and Intensity Ratio of Tetrahedral Cu(I) Complexes: Theoretical Simulation in Solution and Solid Phases, J. Phys. Chem. Lett., 12, 2232 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00119
6758 Chunguang Zhai, Xiu Yin, Shifeng Niu, et al., Molecular insertion regulates the donor-acceptor interactions in cocrystals for the design of piezochromic luminescent materials, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-226341/v1_stamped.pdf
6759 Yi Li, Yanyue Li, Shaohua Jin, et al., Molecular design of energetic tetrazine-triazole derivatives, J. Mol. Model., 27, 98 (2021) https://link.springer.com/article/10.1007/s00894-021-04714-3 (Multiwfn was not properly cited!)
6760 Hengli Qian, Guanjie Yu, Qidong Hou, et al., Ingenious control of adsorbed oxygen species to construct dual reaction centers ZnO@FePc photo-Fenton catalyst with high-speed electron transmission channel for PPCPs degradation, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321001909 (Multiwfn was not properly cited!)
6761 Dingqin Hu, Qianguang Yang, Yujie Zheng, et al., 15.3% Efficiency All‐Small‐Molecule Organic Solar Cells Achieved by a Locally Asymmetric F, Cl Disubstitution Strategy, Adv. Sci. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/advs.202004262
6762 Songsong Liu, 几个荧光探针分子的传感机制及其激发态质子转移研究, Master dissertation of Shandong University (2021) https://cdmd.cnki.com.cn/Article/CDMD-10445-1020030608.htm
6763 Gangqiang Yu, Ruinian Xu, Bin Wu, et al., Molecular thermodynamic and dynamic insights into gas dehydration with imidazolium–based ionic liquids, Chem. Eng. J., 416, 129168 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721007592
6764 W. M. Uvin G. De Alwis, K. L. Dimuthu M. Weerawardene, Thomas L. Ellington, Kevin L. Shuford, Electronic Structure Modification of Rectangular Phosphorene Quantum Dots Via Edge Passivation, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09722
6765 Stefano Borocci, Felice Grandinetti, Nico Sanna, On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character, Molecules (2021) https://www.mdpi.com/1420-3049/26/5/1305/htm
6766 Hao-Ran Wang, Chong Zhang, Bing-Cheng Hu, Xue-Hai Ju, Theoretical research about nonmetallic energetic salts with pentazolate anion, J. Mol. Model., 27, 100 (2021) https://link.springer.com/article/10.1007/s00894-021-04712-5
6767 Wanqing Lin, Zhigang Zhao, Fan Yang, et al., Promising priority separation of europium from lanthanide by novel DGA-functionalized metal organic frameworks, Miner. Eng., 164, 106831 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0892687521000601 (Multiwfn was not properly cited!)
6768 Naveed Ahmad, Xingyu Lin, Xiaoxiao Wang, et al., Understanding the CO2 capture performance by MDEA-based deep eutectics solvents with excellent cyclic capacity, Fuel, 293, 120466 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003422
6769 Kun Fu, Yishuai Pan, Chao Ding, et al., Photocatalytic degradation of naproxen by Bi2MoO6/g-C3N4 heterojunction photocatalyst under visible light: Mechanisms, degradation pathway, and DFT calculation, J. Photochem. Photobiol. A, 412, 113235 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021001076
6770 Min Zhang, Yang Wang, Shi-Jun Li, et al., Multiple Functional Organocatalyst-Promoted Inert C–C Activation: Mechanism and Origin of Selectivities, ACS Catal., 11, 3443 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c05511
6771 Aditya Kumar, Saurav Kumar Ojha, Nidhi Vyas, Animesh K. Ojha, Designing Organic Electron Transport Materials for Stable and Efficient Performance of Perovskite Solar Cells: A Theoretical Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00062
6772 Junqing Li, Lihua Kang, Non-noble metal single atom catalysts with S, N co-doped defective graphene support: A theoretical study of highly efficient acetylene hydration, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821002087
6773 Bin Wang, Kun Hu, Xiao-Nian Li, et al., Neuroprotective Schinortriterpenoids from Schisandra neglecta Collected in Medog County, Tibet, China, Bioorg. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045206821001620
6774 Muhammad Yar, Faiza Ahsan, Adnan Gulzar, Khurshid Ayub, Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents, Micropor. Mesopor. Mater., 317, 110984 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1387181121001104
6775 Klaudija Ivanković, Matej Kern, Marko Rožman, Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials, J. Harzard. Mater., 414, 125554 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421005173
6776 Yixin He, Zhichun Shangguan, Zhao-Yang Zhang, Azobispyrazole family as photoswitches combining (near-)quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Azobispyrazole_Family_as_Photoswitches_Combining_Near-_Quantitative_Bidirectional_Isomerization_and_Widely_Tunable_Thermal_Half-Lives_from_Hours_to_Years/14130095
6777 Yihao Li, Lu Jiang, Rui Wang, et al., Kinetics and mechanisms of phenolic compounds by Ferrate(VI) assisted with Density Functional theory, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421005264
6778 Fan Wu, Peiwen He, Xinyi Chang, et al., Visible‐Light‐Driven and Self‐Hydrogen‐Donated Nanofibers Enable Rapid‐Deployable Antimicrobial Bioprotection, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202100139
6779 You-Jie Yu, Feng-Lian Zhang, Tian-Yu Peng, et al., Sequential C–F bond functionalizations of trifluoroacetamides and acetates via spin-center shifts, Science (2021) https://science.sciencemag.org/content/early/2021/03/03/science.abg0781.abstract
6780 Xiaoqian Li, Dechao Wang, Zhongjie He, et al., Zeolitic imidazolate frameworks-based porous liquids with low viscosity for CO2 and toluene uptakes, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721008287 (Multiwfn was not properly cited!)
6781 Guzhou Chen, Peng-Yu Liu, Huanhuan Zou, et al., Au(I)-Catalyzed Domino Cyclization of 1,6-Diynes Incorporated with Indole, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c00411
6782 Xiyuan Sun, Kaiming Wang, Pengfei Yin, et al., Magnetism, chemical bonding of Co5M clusters (M = Y–Ag), Eur. Phys. J. Plus, 136, 294 (2021) https://link.springer.com/article/10.1140/epjp/s13360-021-01242-0
6783 Changqing Miao, Yanbo Wang, Zhiying Ma, et al., Synthesizing Hindered Structure Poly (p‐Phenylenediamine) by Enzymatic Catalysis and Evaluating Its Antioxidation Mechanism in Biodegradable Castor Oils, J. Am. Oil Chem. Soc. (2021) https://aocs.onlinelibrary.wiley.com/doi/abs/10.1002/aocs.12445
6784 Haijun Ning, Gongya Zhang, Hui Chen, et al., Naphthalenothiophene Imide-Based Polymer Donor for High-Performance Polymer Solar Cells, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.0c03202
6785 Naveen Kosar, Hira Tahir, Khurshid Ayub, Tariq Mahmood, DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S109332632100036X
6786 Muhammad Ashfaq, Georgii Bogdanov, Akbar Ali, et al., Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichlorobenzoate (1:1) (DECB), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100346X
6787 Vadim A.Shiryaev, Dmitry S.Nikerov, Alexander N.Reznikov, Yuri N.Klimochkin, DFT insight into mechanism of the Ni(II)-catalyzed enantioselective Michael addition: A combined computational and experimental study, Mol. Catal., 505, 111463 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121000808
6788 Jia-Le Lei, Shun-Ping Shi, Wei Guo, et al., Hydrogen evolution from water molecule reactions with Ge7 and Ge6Al clusters, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921001841
6789 Shi-Ying Lv, Qing-Yu Liu, Yan-Xia Zhao, Sheng-Gui He, Photooxidation of Isoprene by Titanium Oxide Cluster Anions with Dimensions up to a Nanosize, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00326
6790 Tomohiro Umeno, Kazuteru Usui, Satoru Karasawa, π‐Extended Push–Pull‐Type Bicyclic Fluorophores Based on Quinoline and Naphthyridine Frameworks with an Iminophosphorane Fragment, Asian J. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202100015
6791 Diandian Zha, Congming Ma, Peng Ma, et al., Theoretical insight into different energetic groups on the performance of energetic materials featuring RDX ring, Fuel, 294, 120497 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121003732
6792 Hina Andleeb, Lubna Danish, Shiza Munawar, et al., Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C-H…π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021003549
6793 Alice L. R. Sales, Josué M. Silla, Jonas L. Neto, Cleber P. A. Anconi, Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones, J. Mol. Model., 27, 101 (2021) https://link.springer.com/article/10.1007/s00894-021-04719-y
6794 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721000949
6795 Youichi Tsuchiya, Yuma Ishikawa, Sang‐Hoon Lee, et al., Thermally Activated Delayed Fluorescence Properties of Trioxoazatriangulene Derivatives Modified with Electron Donating Groups, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202002174
6796 Masafumi Tsuyuki, Shunki Furudate, Yuto Kugaya, Satoshi Yabushita, Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11619
6797 Mark W. Campbell, Mingbin Yuan, Viktor C. Polites, et al., Photochemical C–H Activation Enables Nickel-Catalyzed Olefin Dicarbofunctionalization, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c13077
6798 Shahenur Alam Sakib, Mohammad Forhad Khan, Mohammad Arman, et al., Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione, Biointerf. Res. Appl. Chem., 11, 13806 (2021) https://doi.org/10.33263/BRIAC116.1380613828
6799 Chuanxi Li, Yingying Ma, Xiao Liu, et al., Synergistic effect of polystyrene nanoplastics and contaminants on the promotion of insulin fibrillation, Ecotoxicol. Environ. Safety, 214, 112115 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321002268
6800 Joshua Donn Laffoon, PART I. RHODIUM-CATALYZED ASYMMETRIC FUNCTIONALIZATION OF ALLYLIC AMINES PART II. HARNESSING KINETIC DRIVING FORCES IN ALKYNE METATHESIS FOR THE SYNTHESIS OF COMPLEX MOLECULAR ARCHITECTURES, PhD dissertation of University of Illinois at Urbana-Champaign (2020) https://www.ideals.illinois.edu/bitstream/handle/2142/109381/LAFFOON-DISSERTATION-2020.pdf
6801 Liu Sifan, Xu Zanxin, Zhang Guangjie, Dong Junxing, Lignan derivatives and a jasmonic acid derivative from the seeds of Orychophragmus violaceus, Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/abs/10.1080/14786419.2021.1886100 (Multiwfn was not properly cited!)
6802 I.K.Petrushenko, N.I.Tikhonov, K.B.Petrushenko, Hydrogen Adsorption on Pillar[6]arene: a Computational Study, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721001028
6803 Yingzhe Liu, Tao Yu, Wei-Peng Lai, et al., High energetic and low sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: First principles investigations and Hirshfeld surface analysis, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00170a
6804 Elambalassery G. Jayasree, Chinthu Sukumar, Integrating redox-response in crown ethers by disulfide incorporation: a computational approach, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01761-7
6805 Yuanyuan Shen, Zhengrun Chen, Huaqing Qi, et al., Mechanism analysis of extractive distillation for separation of acetic acid and water based on quantum chemical calculation and molecular dynamics simulation, J. Mol. Liq., 332, 115866 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221005924
6806 Jiandong Guo, Wu Yang, Dongju Zhang, et al., Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c03054
6807 Lijun Geng, Chaonan Cui, Yuhan Jia, et al., Reactivity of Cobalt Clusters Con±/0 with Dinitrogen: Superatom Co6+ and Superatomic Complex Co5N6+, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00483
6808 Jinjian Wang, Guangxia Wang, Chunli Li, et al., Synthesis of All Thiophene-Based [7] Helicenes and Trithienothiepines with Isomeric Location of Sulfur Atoms Based on Intramolecular Selectivity of Deprotonation, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c02629
6809 Zhenyu Zhao, Hong Li, Guanlun Sun, et al., Predicting microwave-induced relative volatility changes in binary mixtures using a novel dimensionless number, Chem. Eng. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S000925092100141X
6810 H.Ghazipour, A.Vega, D.Mohammad-Aghaie, et al., Insights on biodiesel blends with alkanol solvents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221005900
6811 Hanlin Gan, Liang Peng, Feng Long Gu, Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study, Catal. Sci. Technol. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cy/d1cy00123j/
6812 Rituparna Hazarika, Bulumoni Kalita, Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01745-7
6813 Long Yu, Lixiang Feng, Li Xiong, et al., Rational Design of Dual-Emission Lanthanide Metal–Organic Framework for Visual Alkaline Phosphatase Activity Assay, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c00134
6814 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c01308
6815 Teng Wang, Jingjing Liu, Hongwei Sun, et al., Construction of computer-aided drug design experiment course for postgraduates, Lab. Sci. (2021) https://labsci.nankai.edu.cn/CN/article/downloadArticleFile.do?attachType=PDF&id=1418
6816 Beibei Zhang, Suyu Yang, Deqing Li, et al., Insights into the Regioselective Hydrocarboxylation of Styrenes with CO2 Controlled by the Ligand of Nickel Catalysts, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c08845
6817 Lu Li, Chunyan Yu, Cong Yu, et al., Nanocellulose as template to prepare rough-hydroxy rich hollow silicon mesoporous nanospheres (R-nCHMSNs) for drug delivery, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021005493
6818 Seda Gunesdogdu Sagdinc, Banu Kevser Akcay, Salih Zeki Zeki YILDIZ, ilknur Baldan Baldan Işık, Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj00264c
6819 Bin Shi, Jiancheng Yu, Tianyu Tang, et al., Study on UV Spectrum and Antioxidant Properties of 3-tert-Butyl-4-hydroxyanisole Molecule, Russ. J. Phys. Chem. A, 95, 343 (2021) https://link.springer.com/article/10.1134/S0036024421020230
6820 Zulqarnain Chaughtai, Muhammad Ali Hashmi, Muhammad Yar, Khurshid Ayub, Electronic structure of polypyrrole composited with low percent of graphene nanofiller, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp03258a
6821 Bo Li, Palanivel Sathishkumar, Feng Long Gu, Tuning the First Hyperpolarizability of Hexaphyrins with Different Connections of Mislinked Pyrrole Units: A Theoretical Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00170a
6822 Ahmed El Hadki, Kubra Ulucan-Altuntas, Hamza El Hadki, et al., Removal of Oxytetracycline by Graphene oxide and Boron-doped Reduced Graphene Oxide: A combined Density Function Theory, molecular dynamics simulation and experimental study, FlatChem (2021) https://www.sciencedirect.com/science/article/abs/pii/S2452262721000179
6823 Xiunan Zhang, Jingkang Wang, Yue Liu, et al., Tunable Emission of Organic Fluorescent Crystals through Polymorphic Manipulation, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10536
6824 Kamal Ziadi, Theoretical studyof the electric andthemagnetic dipole in UV-Vis and ECD of fluralaner: the folded conformation and the extended conformation, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-261959/v1_stamped.pdf
6825 Yuhang Jiang, Yabei Wu, Jianjun Deng, Zhiyong Wang, Antiaromaticity-aromaticity transition of cyclo[16]carbon upon metal encapsulation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06256a
6826 Lei Qiao, Dandan Chen, Jun Zhu, et al., [Bi6Mo3(CO)9]4−: A multiple local σ-aromatic cluster containing distorted Bi6 triangular prism, Chem. Commun. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cc/d1cc00734c
6827 Xuan-Rong Chen, Zhen-Min Zhang, Min Luo, et al., Investigation of the crystal structures and magnetic features of two bis(dithiolato)nickelate salts with flexible organic cations, Transit. Metal Chem. (2021) https://link.springer.com/article/10.1007/s11243-021-00452-w
6828 Jian-An Li, Zicun Song, Yitong Chen, et al., Colour-Tunable Dual-Mode Afterglows and Helical-Array-Induced Mechanoluminescence from AIE Enantiomers: Effects of Molecular Arrangement on Formation and Decay of Excited States, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721007580
6829 Wenhui Zhong, Yue Qiu, Hujun Shen, et al., Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c00889
6830 Yan-Hua Liao, Jia Guo, Ping-Ji Deng, et al., Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02039-y
6831 Faiqa Khaliq, Tariq Mahmood, Khurshid Ayub, et al., Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721001273
6832 Jianyong He, Wei Sun, Daixiong Chen, et al., Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c00322
6833 Hua-Ming Xiao, Xing Yang, Feng Zheng, et al., Quantitative Analysis of the Relationship of Derivatization Reagents and Detection Sensitivity of Electrospray Ionization-Triple Quadrupole Tandem Mass Spectrometry: Hydrazines as Prototypes, Anal. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0003267021002282
6834 Xueyan Wang, Baoyu Huang, Xiaofang Wu, et al., Enhanced ammonia sensing properties of rGO/WS2 heterojunction based chemiresistive sensor by marginal sulfonate decoration, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521003452
6835 Md Abdus Sabuj, Masrul Huda, Chandra Shekar Sarap, Neeraj Rai, Benzobisthiadiazole-based high-spin donor-acceptor conjugated polymers with localized spin distribution, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00144B
6836 Shanshan Feng, Menghui Yao, Shilin Guo, et al., Understanding the solid-liquid phase equilibrium of 3,5-dimethoxybenzoic acid in thirteen pure solvents by thermodynamic analysis and molecular simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006085
6837 Chengyang Wang, Shengqi Ma, Dandan Li, et al., 3D Printing of Lightweight Polyimide Honeycombs with the High Specific Strength and Temperature Resistance, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c01992
6838 Mostafa Fasihi-Ramandi, Nosrat O. Mahmoodi, Atefeh Ghavidast, et al., Synthesis and exploring the excited-state PES of photochromic hydrogen bond-assembled [2]rotaxane based on 1,3-Diazabicyclo-[3.1.0]hex-3-enes, Res. Chem. Intermed. (2021) https://link.springer.com/article/10.1007/s11164-021-04425-7
6839 Elambalassery G. Jayasree, Sobhana Reshma, Mohanan Aswathy, Computationally unraveling the mechanism and selectivity of five and six membered N‐heterocyclic carbene‐catalyzed alkyne hydrochalcogenation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26652 (Multiwfn was not properly cited!)
6840 Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, et al., Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis, Symmetry, 13, 464 (2021) https://www.mdpi.com/2073-8994/13/3/464
6841 Chenfeng Zhang, Junying Hu, Zhi Yang, et al., Effects of the number of imidazoline ring and the length of alkyl group chain of imidazoline derivatives on corrosion inhibition of carbon steel in HCl solution: Molecular simulation and experimental validation, Petroleum (2021) https://www.sciencedirect.com/science/article/pii/S2405656121000171
6842 Fang Yuan, Zhifang Yang, Xiaoying Zhang, et al., Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26510
6843 Sheng-Yi Yang, Yuan-Lan Zhang, Fan-Cheng Kong, et al., π-Stacked Donor-Acceptor Molecule to Realize Hybridized Local and Charge-Transfer Excited State Emission with Multi-Stimulus Response, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721009542 (Multiwfn was not properly cited!)
6844 S. M. Turabdzhanov, A. G. Eshimbetov, A. A. Nabiev, L. S. Rakhimova, Problems of Visualization and 3d Modeling in Chemistry: Analysis of Electronodonor Properties and Spatial Complex-Forming Structure of the Obtained Sulfocationite, 11th World Conference “Intelligent System for Industrial Automation” (WCIS-2020) https://books.google.com.hk/books?lr=&id=llUkEAAAQBAJ&oi=fnd&pg=PA262&dq=multiwfn&ots=BpWpHvop36&sig=xHTdppXC6SjyrZOdBCjXrftNbz0&redir_esc=y&hl=zh-CN#v=onepage&q=multiwfn&f=false
6845 Alejandro Martínez-Manjarres, Rodolfo Quevedo, Role of the nucleophilicity of the amino group of benzidines in the synthesis of hemiaminal ethers, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004385
6846 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Tuning fluorescence behavior and ESIPT reaction of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone by introducing different groups, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321001757
6847 Shidong Zhao, Lishuang Ma, Yanyan Xi, et al., Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO 2 OH and CrOOH: a DFT study, RSC Adv., 11, 11295 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10785a
6848 V. V. Voinova, I. N. Klyukin, A. S. Novikov, et al., Electrochemical Properties of the closo-Decaborate Anion [B10H10]2– and a New Method for Preparation of the [B20H18]2– Anion, Russ. J. Inorg. Chem., 66, 295 (2021) https://link.springer.com/article/10.1134/S0036023621030190
6849 Hui Wang, Hongtong Wang, Xiaoting Zhang, et al., A two-photon fluorescent probe for imaging of mitochondrial cysteine in λ-carrageenan induced arthritis, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S092540052100318X
6850 Maohuai Wang, Wanru Zhai, Sainan Zhou, et al., Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, Appl. Surf. Sci., 553, 149575 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221006516
6851 Yishan Chen, Lifeng Yao, Fan Wang, Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene, J. Mol. Model., 27, 110 (2021) https://link.springer.com/article/10.1007/s00894-021-04738-9
6852 Fan Tian, Jin Chen, Fengxi Chen, et al., Boosting hydrogen evolution over Ni6(SCH2Ph)12 nanocluster modified TiO2 via pseudo-Z-scheme interfacial charge transfer, Appl. Catal. B, 292, 120158 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321002848
6853 Roberta Bastos Vasques, Marjory Moreira Levy, Matheus Souza Rodrigues, et al., A theoretical and experimental study of phosphate ester inhibitors for AISI 1018 in carbon dioxide‐saturated 3.5 wt% NaCl solution, Mater. Corros. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/maco.202112365
6854 Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh, Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c10912
6855 Steve Scheiner, Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01211
6856 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c03236
6857 Yuze Zhang, Lijuan Li, Dong Shi, Fugen Song, Multifunctional Mg/Al layered double hydroxides intercalated by sorbate anion via low-cost co-precipitation, Colloid Interf. Sci. Commun., 42, 100396 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2215038221000364
6858 Dan Heng, Haohua Chen, Xiaoqian He, et al., Synergistic Dinuclear Rhodium Induced Rhodium-Walking Enabling Alkene Terminal Arylation: A Theoretical Study, ACS Catal., 11, 3975 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c05554
6859 Lakhya J. Mazumder, Amlan J. Kalita, Shahnaz S. Rohman, et al., Unsupported Donor–Acceptor Complexes of Noble Gases with Group 13 Elements, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00543 (Multiwfn was not properly cited!)
6860 Shi-lin Cao, Wen-yu Zheng, Zhan-peng Chen, et al., Highly Efficient Deamidation of Wheat Gluten by Glucose-Citric Acid-Based Natural Deep Eutectic Solvent: A Potential Effective Reaction Media, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.0c07275 (Multiwfn was not properly cited!)
6861 Sadeghali Bavafa, Alireza Nowroozi, Ali Ebrahimi, The cooperativity and diminutive effects between the cation-π and aerogen bond in some complexes of heterocyclic rings, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1897172
6862 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.0c03236
6863 Yuan Li, Kai Wang, Qing Liao, et al., Tunable Triplet-Mediated Multicolor Lasing from Nondoped Organic TADF Microcrystals, Nano Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.1c00632
6864 Yuanyuan Huang, Dandan Chen, Jun Zhu, Adaptive Aromaticity in Metallasilapentalynes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00014
6865 Xinghua Wang, Shi-Jun Li, Ya-Nan Wang, et al., Theoretical Model for N-Heterocyclic Carbene-Catalyzed Desymmetrizing [4 + 1] and [4 + 2] Annulations of an Enal and Aryldialdehyde with 1,3-Cyclopentenedione, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c00270
6866 Rui Wang, Jianqiu Xu, Lulu Fu, et al., Nonradiative Triplet Loss Suppressed in Organic Photovoltaic Blends with Fluoridated Nonfullerene Acceptors, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.0c13352
6867 Shiyun Lin, Qi Ou, Yu Wang, Qian Peng, Zhigang Shuai, Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study, J. Phys. Chem. Lett., 12, 2944 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00020
6868 Lin Zhang, Bin Wang, Yaqi Zhao, et al., Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00404
6869 Surajit Guin, Atish Dipankar Jana, Effect of Alkali Atom Doping on the Electronic Structure and Aromatic Character of Planar and Quasi-Planar Al13+ Clusters, ResearchGate (2021) https://assets.researchsquare.com/files/rs-245868/v1/4569915d-4c07-4c2c-86e6-27f110c0fd65.pdf
6870 Ravi Trivedi, Antara Banerjee, Debashis Bandyopadhyay, Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721001089
6871 İskender Muz, Sholeh Alaei, Mustafa Kurban, Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes, Mater. Today Commun., 27, 102252 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821002440
6872 Wenxin Xia, RenfaZhang, Xiaosong Xu, et al., Theoretical studies of novel high energy density materials based on oxadiazoles, ResearchGate (2021) https://assets.researchsquare.com/files/rs-234567/v1_stamped.pdf
6873 Guoyang Zhang, Min Xie, Jing Zhao, et al., Key structural features that determine the selectivity of UV/acetylacetone for the degradation of aromatic pollutants when compared to UV/H2O2, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S004313542100244X
6874 Sheng-Song Li, Yong-Chao Zheng, Xiao-Ming Zhu, et al., A novel BODIPY-based fluorescent probe for sensitive and selective detection of nerve agent simulants through base-assisted photo-induced electron transfer process, Sens. Actuat. B, 337, 129804 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521003737
6875 Ricardo Pino-Rios, Nicolás Montenegro-Pohlhammer, Gloria Cárdenas-Jirón, Assessment of New Expanded Porpholactones as UV/Vis/NIR Chromophores for Dye-Sensitized Solar Cell Applications, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11188
6876 Rania Zaier, Sahbi Ayachi, DFT Molecular Modeling Studies of D-π-A-π-D Type Cyclopentadithiophene-Diketopyrrolopyrrole Based Small Molecules Donor Materials for Organic Photovoltaic Cells, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621004976
6877 Bin Hu, Wen-luan Xie, Yu-ting Wu, et al., Mechanism study on the formation of furfural during zinc chloride-catalyzed pyrolysis of xylose, Fuel, 295, 120656 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121005329
6878 Huiping Tang, Wencai Cheng, Yunpeng Yi, et al., Nano zero valent iron encapsulated in graphene oxide for reducing Uranium, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521006986
6879 Wu-Ji Lai, Jia-Hao Lu, Li-He Jiang, et al., Structural stabilities and transformation mechanism of rhynchophylline and isorhynchophylline in aqueous and methanol solution based on high-performance liquid chromatography and density functional theory, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004312
6880 Asmaa M. Fahim, Amr Mohamed, Medhat A. Ibrahim, Experimental and theoretical studies of some propiolate esters derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004129
6881 Tongmeng Han, Di Zheng, Peng Song, Yong Ding, Theoretical study on fluoroethylene carbonate as an additive for the electrolyte of lithium ion batteries, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421002219 (Multiwfn was not properly cited!)
6882 Hao Wang, Hoimin Jung, Fangfang Song, et al., Nitrene-mediated intermolecular N–N coupling for efficient synthesis of hydrazides, Nat. Chem. (2021) https://www.nature.com/articles/s41557-021-00650-0
6883 Tanushree Sutradhar, Anirban Misra, Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11101 (Multiwfn was not properly cited!)
6884 Surjit Bhai, Bishwajit Ganguly, Role of pH in The Stability of Cytosine-Cytosine Mismatch and Canonical AT & GC Base Pairs Mediated With Silver Ion: A DFT Study, ResearchGate (2021) https://assets.researchsquare.com/files/rs-305071/v1/a929a65a-2741-44ef-ba88-b07a0c11247f.pdf
6885 Pampa Maity, Barnali Naskar, Chitrangada Das Mukhopadhyay, et al., Highly selective and sensitive benzo-imidazo-pyrrolo[3,4-c] pyridines based chemosensor for iron, DFT calculation and its biological application, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004117
6886 Yoshimi Kato, Luqing Lin, Masahiro Kojima, et al., Development of Pseudo-C2-symmetric Chiral Binaphthyl Monocarboxylic Acids for Enantioselective C(sp3)–H Functionalization Reactions under Rh(III) Catalysis, ACS Catal., 11, 4271 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00765
6887 Min Wang, Qi Wang, Junzheng Wang, et al., Homogenous Liquid–Liquid Extraction of Au(III) from Acidic Medium by Ionic Liquid Thermomorphic Systems, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c00497
6888 Li Yu, Li Wang, Yunkang Liu, et al., Pyrolyzed carbon derived from red soil as an efficient catalyst for cephalexin removal, Chemosphere, 277, 130339 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521008092
6889 Lijing Gong, Cheng Ma, Jinkai Lv, et al., Electronic structure and first hyperpolarizability of triple helicene compounds, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004646
6890 DeGuang Liu, ZheYuan Xu, Haizhu Yu, Yao Fu, Mechanistic Insights into the Nickel-Catalyzed Regioselective Carboxylation of Allylic Alcohols, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00789
6891 Sheng Geng, Xiaoling Liu, Hanjun Ma, et al., Multi-scale stabilization mechanism of pickering emulsion gels based on dihydromyricetin/high-amylose corn starch composite particles, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030881462100666X
6892 Yan Ding, Kangping Cui, Zhi Guo, et al., Manganese peroxidase mediated oxidation of sulfamethoxazole: Integrating the computational analysis to reveal the reaction kinetics, mechanistic insights, and oxidation pathway, J. Hazard. Mater., 415, 125719 (2021) https://www.sciencedirect.com/science/article/abs/pii/S030438942100683X
6893 Yan-Zhen Zheng, Hong Chen, Yu Zhou, Yu-Cang Zhang, Combination of FTIR and DFT to study the structure and hydrogen-bond properties of alkylammonium-based ILs and DMSO mixtures, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222100667X
6894 Di Wu, Jiulong Li, Yuntian Xiao, et al., New Salts and Cocrystals of Pymetrozine with Improvements on Solubility and Humidity Stability: Experimental and Theoretical Study, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00009
6895 Weixing Li, Imanol Usabiaga, Camilla Calabrese, et al., Characterizing the lone pair···π-hole interaction in complexes of ammonia with perfluorinated arenes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00451d
6896 Huijun Li, Sancan Han, Bowen Lyu, et al., Tunable light emission from carbon dots by controlling surface defects, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1001841721001819
6897 Sungwon Kim, Youngsam Kim, Jaeseung Kim, et al., Ultrafast carrier-lattice interactionsand interlayer modulationsof Bi2Se3 by X-ray free electron laser diffraction, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2103/2103.11601.pdf
6898 Xueying Liu, Yanyan Liu, Xueliang Wang, et al., Study on the Molecular Structure and Chemical Properties of the Polyoxypregnane Derivatives 11α-O-2-methylbutyryl-12β-O-tigloyl Tenacigenin B and 11α,12β-O-ditigloyl Tenacigenin B by Combining Experimental and Theoretical Methods, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100483X
6899 Jun-Hong Zhou, Li Zhaob, Liang-Wei Shi, Pei-Cheng Luo, Two models to estimate the density of organic cocrystals, RSC Adv., 11, 12066 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d0ra10241e
6900 Nicholas Dimakis, Om Vadodaria, Korinna Ruiz, Sanju Gupta, Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221006218
6901 Hemanth Haridas, Rational Construction of Organic Electronic Devices based on s-indacene fragments, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Rational_Construction_of_Organic_Electronic_Devices_Based_on_S-Indacene_Fragments/14267333
6902 Pan-Pan Chen, Pengchen Ma, Xue He, et al., Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann’s Paradigmatic Parabola, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c00239
6903 Changjiao Shang, Chaofan Sun, Yuanzuo Li, Theoretical study on the ESIPT processes and fluorescence properties of 2-(1H-Benzimidazol-2-yl)phenol-based derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005032
6904 Xinglei Zhang, Lixia Zhu, Zhengran Wang, et al., Theoretical investigation of fluorescence changes caused by methanol bridge based on ESIPT reaction, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/abf131/meta
6905 Maryum Munira, Muhammad Yar, Faiza Ahsan, Khurshid Ayub, Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000796 (Multiwfn was not properly cited!)
6906 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+ and Zn2+ metal ions: A DFT insight, Inorg. Chem. Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1387700321001416
6907 Gerzon E. Delgado, Asiloé J. Mora, Luis E. Seijas, et al., Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021004944
6908 Agnes Lincy Arokiyanathan, Senthilkumar Lakshmipathi, Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines, Theor. Chem. Acc., 140, 36 (2021) https://link.springer.com/article/10.1007/s00214-021-02732-1
6909 Xuening Zhou, Lihua Kang, A DFT study of graphene-FeNx (x = 4, 3, 2, 1) catalysts for acetylene hydrochlorination, Colloid. Surf. A, 618, 126495 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721003642
6910 Ruo‐Ya Wang, Jing‐Xuan Zhang, Xue‐Lian Jiang, et al., Understanding the Electronic Structure and Stability of BnXn0/2‐ (n = 4, 6; X = H, F, Cl, Br, I, At, Ts) Clusters, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100072
6911 Hao-Ran Sun, Jia-Jia Wang, Bo Zhen, et al., Hypseudohenrins I − K: three new polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, J. Asian Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/full/10.1080/10286020.2021.1906232
6912 Liang Song, Chong Zhang, Cheng-Guo Sun, Stabilization mechanisms of three novel full-nitrogen molecules, Monatsh. Chem. (2021) https://link.springer.com/article/10.1007/s00706-021-02755-1
6913 Sanjeev Kumar K, Arockiaraj M., A Esokkiya, et al., Ion-Pair Facilitated Non-Enzymatic Electrochemical Sensing of Cadaverine and Putrescine, J. Electrochem. Soc. (2021) https://iopscience.iop.org/article/10.1149/1945-7111/abf263/meta
6914 Bassim Mounssef Jr., Sara Figueirêdo de Alcântara Morais, Ana Paula de Lima Batista, DFT study of H2 adsorption at Cu-SSZ-13 zeolite: a cluster approach, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00422k/
6915 Victor N. Khrustalev, Anna O. Savchenko, Anna I. Zhukova, et al., Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: a case of perfluorinated Cu(II) diiminate Cu[C2F5–C(NH)–CF=C(NH)–CF3]2, Zeitschrift für Kristallographie - Crystalline Materials (2021) https://www.degruyter.com/document/doi/10.1515/zkri-2021-2009/html
6916 Xuejun Liu, Xingchen Fan, Yuxing Wu, et al., Experimental and theoretical study on the hydrogen bond interactions between ascorbic acid and glycine, Zeitschrift für Physikalische Chemie (2021) https://www.degruyter.com/document/doi/10.1515/zpch-2020-1754/html
6917 Wei Wang, Shuangxi Zhou, Rui Li, et al., Preparation of magnetic powdered carbon/nano-Fe3O4 composite for efficient adsorption and degradation of trichloropropyl phosphate from water, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421007299
6918 José Maria López-de-Luzuriaga, Miguel Monge, Maria Elena Olmos, et al., Computational Prediction of Au(I)-Pb(II) Bonding in Coordination Complexes and Study of the Factors Affecting to the Formation of Au(I)-E(II) (E = Ge, Sn, Pb) Covalent Bonds, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00325a/
6919 Karol R. Francisco, Carmine Varricchio, Thomas J. Paniak, et al., Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres, Eur. J. Med. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0223523421002488
6920 Jialu L. Chen, Ruiqin Q. Zhang, Strong Interaction between Cyclo[18]Carbon and Graphene, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100022
6921 Yang Gao, Rui Wang, Jiehong Lei, et al., Fully Active Nitrogen Energetic Chains Mg2(N5)2N2[Mg2(N5)2N2]n under Ambient Conditions, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202000283
6922 Kunqi Gao, Rui Zhao, Li Sheng, A theory study about a novel neutral noble gas compound F4XeOsF4, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06450e/ (Multiwfn was not properly cited!)
6923 Xiuning Liang, Hua Fang, Theoretical investigations on forward–backward ESIPT processes of three fluorophores deriving from 2-(2′-hydroxyphenyl)thiazole, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007/s43630-021-00036-8
6924 Anjali Maan, Ramling S. Mathpati, Vikas Ghule, Srinivas Dharavath, Effect of Multiple Oxadiazole Rings with Nitro and Nitramino Functionalities on Energetic Properties: Computational Analysis of Structure-Property Relationship, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00738f/
6925 Diego Cortés-Arriagada, Sebastián Miranda-Rojas, Francisca Cid-Mora, Alejandro Toro-Labbé, First-principles study of hybrid nanostructures formed by deposited phthalocyanine/porphyrin metal complexes on phosphorene, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006759
6926 Qi Zhou, Zhongchuan Tan, Desen Yang, et al., Improving the Solubility of Aripiprazole by Multicomponent Crystallization, Crystals, 11, 343 (2021) https://www.mdpi.com/2073-4352/11/4/343
6927 Ailing Han, Yayu Yang, Xia Li, et al., Self-Assembled Copper Nanoclusters for Electrocatalytic Glucose Oxidation, ACS Appl. Nano Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c00467
6928 Jie Wang, Dongni Zhao, Yuanyuan Cong, et al., Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2 Cathode Materials, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.0c21535
6929 Laia Delgado-Callico, Piero Ferrari, Joost M. Bakker, et al., Benchmarking density functional theory methods for modelling cationic metal–argon complexes, Theor. Chem. Acc., 140, 38 (2021) https://link.springer.com/article/10.1007/s00214-021-02734-z (Multiwfn was not properly cited!)
6930 Maria Haimerl, Martin Piesch, Gábor Balázs, et al., Reactivity of Cu(I) Nacnac Complexes Toward Polypnictogen Compounds, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00215
6931 Zahra Hajiahmadi, Zahra Tavangar, Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1895436
6932 Helin Xu, Xueqin Li, Yanyan Hao, et al., Highly selective separation of acteoside from Cistanche tubulosa using an ionic liquid based aqueous two–phase system, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221007091 (Multiwfn was not properly cited!)
6933 Jueying Sun, Minghan He, Weiquan Zhao, et al., Endowing water-based polyacrylics adhesives with enhanced water-resistant capability by integrating with tannic acid, React. Funct. Polym. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1381514821000821
6934 Flávio O. Sanches-Neto, Bruno Ramos, Arlen M. Lastre-acosta, et al., Aqueous Picloram Degradation by Hydroxyl Radicals: Unveiling Mechanism, Kinetics, and Ecotoxicity through Experimental and Theoretical Approaches, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521008717
6935 Peng Huang, Tuzhi Xiong, Shuhui Zhou, et al., Advanced Tri-Layer Carbon Matrices with π–π Stacking Interaction for Binder-Free Lithium-Ion Storage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c02645
6936 Beata Kizior, Jarosław J. Panek, Bartłomiej M. Szyja, Aneta Jezierska, Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics, Symmetry, 13, 564 (2021) https://www.mdpi.com/2073-8994/13/4/564/htm
6937 Maria Akram, Sabir Ali Siddique, Javed Iqbal, et al., End-capped Engineering of Bipolar Diketopyrrolopyrrole Based Small Electron Acceptor Molecules for High Performance Organic Solar Cells, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001018 (Multiwfn was not properly cited!)
6938 S. M. Hosseini, N. Falahati, A. Gutiérrez, et al., On the properties of N-methyl-2-pyrrolidonium hydrogen sulfate ionic liquid and alkanol mixtures, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221006528
6939 Micael Nunes Melo, Fernanda Menezes Pereira, Matheus Alves Rocha, et al., Chitosan and chitosan/PEG nanoparticles loaded with indole-3-carbinol: Characterization, computational study and potential effect on human bladder cancer cells, Mater. Sci. Eng. C (2021) https://www.sciencedirect.com/science/article/abs/pii/S0928493121002289
6940 Jiehuan Chen, Ningning Tang, Jiadong Zhou, et al., Coexistence of Parallel and Rotary Stackings in the Lamellar Crystals of a Perylene Bisimide Dyad for Temperature-Sensitive Bicomponent Emission, J. Phys. Chem. Lett., 12, 3373 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00674
6941 Bin Liu, Jucai Yang, Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +1, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00501
6942 Jiguang Du, Gang Jiang, An aromatic Ca2B8 complex for reversible hydrogen storage, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S036031992100906X
6943 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01508
6944 Jiří Doležal, Sofia Canola, Pablo Merino, Martin Švec, Exciton-Trion Conversion Dynamics in a Single Molecule, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c01318
6945 Shang Wang, Yan Xu, Xiao-Wei Yu, Propeptide in Rhizopus chinensis Lipase: New Insights into Its Mechanism of Activity and Substrate Selectivity by Computational Design, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c00721
6946 Yangyang Ren, Fengniu Lu, Feiyao Qing, et al., A structural, mechanistic, and kinetic study of the dehydrofluorination of 1,1,1,3,3-pentafluoropropane in the absence of catalyst, J. Fluor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022113920304206
6947 Yuhong Li, Mingyue Ruan, Hongshan Chen, Decorating electron redundant SinAl12–nN12 (n = 1, 2) nanocages with superalkalis M3O (M = Li, Na, K): excess electron D-A frameworks and nonlinear optical properties, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1909161
6948 Liang Xu, Yanhang Xiong, Ling Wang, et al., A novel method for selective recovery of indium from end-of-life liquid crystal displays by 15-crown-5 ether and its derivatives, Hydrometallurgy, 202, 105601 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304386X21000505
6949 Bingrui Ma, Shuaishuai Xin, Yanjun Xin, et al., Visible-light-driven photoelectrocatalytic degradation of p-chloronitrobenzene by BiOBr/TiO2 nanotube arrays photoelectrodes: Mechanisms, degradation pathway and DFT calculation, Sep. Purf. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621004111
6950 Ling-Yang Wang, Ming-Yu Zhao, Fan-Zhi Bu, et al., Cocrystallization of Amantadine Hydrochloride with Resveratrol: The First Drug–Nutraceutical Cocrystal Displaying Synergistic Antiviral Activity, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01673 (Multiwfn was not properly cited!)
6951 Zhuhao Huo, Siqi Wang, Qi Zou, et al., Radiolysis of cardiovascular drug atenolol in aqueous solution by electron beam: Effect of water components and persulfate addition, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001080
6952 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor? Crystals, 10, 146 (2020) https://www.mdpi.com/2073-4352/10/3/146
6953 Alexandra V. Krivitskaya, Maria G. Khrenova, Boronic Acids as Prospective Inhibitors of Metallo-β-Lactamases: Efficient Chemical Reaction in the Enzymatic Active Site Revealed by Molecular Modeling, Molecules, 26, 2026 (2021) https://www.mdpi.com/1420-3049/26/7/2026
6954 Marika Turek, Ewa Różycka-Sokołowska, Marek Koprowski, et al., Role of Hydrogen Bonds in Formation of Co-amorphous Valsartan/Nicotinamide Compositions of High Solubility and Durability with Anti-hypertension and Anti-COVID-19 Potential, Mol. Pharmaceutics (2021) https://pubs.acs.org/doi/full/10.1021/acs.molpharmaceut.0c01096
6955 Muhammad Sohail, Faiqa Khaliq, Tariq Mahmood, et al., Influence of bi-Alkali Metals Doping over Al12N12 Nanocage on Stability and Optoelectronic Properties: A DFT Investigation, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001079
6956 Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH), Crystals, 10, 137 (2020) https://www.mdpi.com/2073-4352/10/2/137
6957 Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi, DFT Calculations and Molecular Docking Studies on a Chromene Derivative, J. Chem., 2021, 6674261 https://www.hindawi.com/journals/jchem/2021/6674261/
6958 Hang Zhou, Xianfeng Yi, Yu Hui, et al., Isolated boron in zeolite for oxidative dehydrogenation of propane, Science, 372, 76 (2021) https://science.sciencemag.org/content/372/6537/76.abstract
6959 Ivaylo Tankov, Rumyana Yankova, DFT calculations on the molecular geometry, electronic structure and intermolecular interactions for the ionic salt hydrate Cs2Ni(SeO4)2.4H2O, J. Chem. Technol. Metallurgy, 3, 467 (2021) https://dl.uctm.edu/journal/node/j2021-3/2_20-25p467-487.pdf
6960 J. M. Flores-Álvarez, D. Cortés-Arriagada, J. Reyes-Gómez, et al., 2-Mercaptobenzothiazole modified carbon paste electrode as a novel copper sensor: an electrochemical and computational study, J. Electroanal. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S1572665721002344
6961 Baizhong Sun, Chuanqun Liu, Deyong Che, et al., Density functional theory–based investigation of CaO/char catalyzing the transformation of NH3 to N2, J. Anal. Appl. Pyrolsis, 156, 105124 (2021) https://www.sciencedirect.com/science/article/pii/S0165237021001108
6962 M Smitha, Y. Sheena Mary, Y. Shyma Mary, et al., Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021005305
6963 Wen Liu, Guochun Lv, Chenxi Zhang, Xiaomin Sun, Mechanism of secondary organic aerosol formation from the reaction of isoprene with sulfoxy radicals, Environ. Sci. Pollut. Res. (2021) https://link.springer.com/article/10.1007/s11356-021-13539-9
6964 Yalun Wang, Hui Rong, Xiuhui Zhang, et al., Influences of Bu‐NENA and BDNPA/F Plasticizers on the Properties of Binder for High‐Energy NEPE Propellants, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202000228
6965 Dan Sun, Wei Li, Runzhi Wei, et al., Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry, J. Chin. Soc. Corros. Protect., 41, 405 (2021) https://www.jcscp.org/article/2021/1005-4537/1005-4537-2021-41-3-405.shtml (Multiwfn was not properly cited!)
6966 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Quantum Chemical, Spectroscopic investigations, Molecular docking and Cytotoxic evaluation of 1-Methyl-indole-3-carboxaldehyde, Chem. Data Collect. (2021) https://www.sciencedirect.com/science/article/pii/S2405830021000525
6967 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c10259
6968 Shuai Mao, Shuaiqi Ning, Xuexin Zhang, et al., The enhanced photocatalytic activity of ultrasonic spray reduction of silver nanoclusters over lamellar graphite carbon nitride: Interface reaction, theoretical calculation and degradation pathway, Adv. Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121001564 (Multiwfn was not properly cited!)
6969 Rabindranath Lo, Debashree Manna, Pavel Hobza, Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01161
6970 Mei Zhang, Hongli Wu, Jinjin Yang, Genping Huang, A Computational Mechanistic Analysis of Iridium-Catalyzed C(sp3)–H Borylation Reveals a One-Stone–Two-Birds Strategy to Enhance Catalytic Activity, ACS Catal., 11, 4833 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00389
6971 Mojtaba Ghaffari, Hamid Reza Masoodi, Sotoodeh Bagheri , Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds, J. Mol. Model., 27, 119 (2021) https://link.springer.com/article/10.1007/s00894-021-04724-1
6972 Vineet Kumar Singh, Anshu Shrivastava, Ashutosh Gupta, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with σ-Aromatic M3+ Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021) https://link.springer.com/article/10.1007/s12039-021-01895-5
6973 Xianglong He, Yanjing Gao, Jun Nie, Fang Sun, Methyl Benzoylformate Derivative Norrish Type I Photoinitiators for Deep-Layer Photocuring under Near-UV or Visible LED, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.0c02868
6974 José L. Trenzado, Ylenia Rodríguez, Alberto Gutiérrez, et al., Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIM][BF4] and [EMIM][TFSI] Ionic Liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221007765
6975 Sitong Chen, Wenquan Zhang, Yi Wang, Qinghua Zhang, [1,2,4]Triazolo[4,3-b]pyridazine as a building block towards low-sensitivity high-energy materials, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721012213
6976 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01770-6
6977 Sara Heidarian, Fatemeh Azarakhshi, Maryam Anafcheh, Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001092
6978 Hongbin Zhan, Yi Wang, Zixian Li, et al., Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00108
6979 Xialei Lv, Xiaosong Cao, Han Wu, et al., Realize efficient organic afterglow from simple halogenated acridan derivatives, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721011852 (Multiwfn was not properly cited!)
6980 Donatella Loru, Amanda L Steber, Pablo Pinacho, et al., How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene-water and phenanthridine-water clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00898f/
6981 Can Leng, Sheng You, Yubing Si, et al., Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00739
6982 Rubab Sikandar, Afifa Farhat, Rasheed Ahmad Khera, et al., Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321000875
6983 M. Latha Beatrice, S. Mary Delphine, M. Amalanathan, et al., Molecular Structure, Spectroscopic, Fukui function, RDG, Anti-microbial and Molecular Docking analysis of higher concentration Star Anise content compound Methyl 4-methoxybenzoate-DFT Study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005147 (Multiwfn was not properly cited!)
6984 S. Sarala, S.K. Geetha, S. Muthude, Fazilath Basha Asif, Vibrational Spectra and Wavefunction investigation for Antidepressant drug of Amoxapine based on Quantum Computational studies, Chem. Data Collect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021000537 (Multiwfn was not properly cited!)
6985 Yanbo Li, Weiye Chen, Long Zhu, et al., Intramolecular CH3-Migration-Controlled Cation Reactions in the VUV Photochemistry of 2-Methyl-3-Buten-2-ol Investigated by Synchrotron Photoionization Mass Spectrometry and Theoretical Calculations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00490e/
6986 Ce Hao, Yuehui Li, Yantao Shi, et al., Insight into the existing form of glycolaldehyde in methanol solution: an experimental and theoretical investigation, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00252j/
6987 Chenggang Li, Yingqi Cui, Jiaxiu Li, et al., Probing the structural, electronic and spectral properties of a NbB20− cluster, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1910744
6988 Sérgio E. Galembeck, Renato P. Orenha, Rafael M. Madeira, et al., Through-Bond and Through-Space Interactions in [2,2]Cyclophanes, J. Braz. Chem. Soc. (2021) http://static.sites.sbq.org.br/jbcs.sbq.org.br/pdf/2020-0494AR.pdf
6989 Xianlu Cui, Qianqian Li, Lei Yao, et al., Mechanistic Study of the N-Quaternized Pyridoxal-Catalyzed Biomimetic Asymmetric Mannich Reaction: Insights into the Origins of Enantioselectivity and Diastereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00381
6990 Yongguang Luo, Lingling Wang, Doyoung Kim, et al., A Conjugated Plier-linked Nano-spacing Graphite Network for Sodium-ion Battery, Energ. Stor. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405829721001501
6991 Xiao-Cheng Xu, Xiao-Kun Zhao, Han-Shi Hu, Ligands Enhanced Ac≡Ac Triple Bond, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00014d/
6992 D. Jayareshmi, H. Marshan Robert, D. Aruldhas, Elucidation of the structure, spectroscopic techniques and quantum chemical investigations on nonlinear optical material 2-hydroxy-5-methylbenzaldehyde, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005597
6993 Alan Leone de Araujo Oliveira, Luiz Guilherme Machado de Macedo, Yuri Alves de Oliveira Só, et al., Nature and role of the weak intermolecular bond in enantiomeric conformations of H2O2-Noble gas adducts: a chiral prototypical model, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj06135b/
6994 Youngho Jin, Dongwon Ka, Seongon Jang, et al., Fabrication of Graphene Based Durable Intelligent Personal Protective Clothing for Conventional and Non-Conventional Chemical Threats, Nanomater., 11, 940 (2021) https://www.mdpi.com/2079-4991/11/4/940 (Multiwfn was not properly cited!)
6995 Xiaoqing Zhu, Wenbin Fan, Wei Ren, Yongle Li, Mechanisms of Molecular Ferroelectrics Made Simple, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2104/2104.02917.pdf
6996 Ashwini Dolle, Marimuthu Vijayasarathy, Shamasoddin Shekh, et al., The Redox-Active Conopeptide Derived from the Venom Duct Transcriptome of Conus lividus Assists in the Oxidative Folding of Conotoxin, Biochemistry (2021) https://pubs.acs.org/doi/abs/10.1021/acs.biochem.1c00090
6997 Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner, Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment, Molecules, 26, 2116 (2021) https://www.mdpi.com/1420-3049/26/8/2116
6998 Kubas, How the Donor-Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes? J. Chem. Theory Comput. (2021) https://pubs.acs.org/doi/full/10.1021/acs.jctc.1c00126
6999 Xiu-Jun Zheng, Raza Ullah Shah Bacha, Dong-Mei Su, Qing-Jiang Pan, Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl endo-Oxo Functionalization, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00008
7000 Ke-Feng Yan, Hao Chen, Zhao-Yang Chen, et al., Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c00363
7001 Qi-Fang He, Zhen-Long Wu, Xiao-Jun Huang, et al., Cajanusoids A–D, Unusual Atropisomeric Stilbene Dimers with PTP1B Inhibitory Activities from the Leaves of Cajanus cajan, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00295
7002 Zhiyi Wu, Simon Newstead, Philip C. Biggin, The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond, Sci. Rep. (2020) https://www.nature.com/articles/s41598-020-73906-3
7003 Yifan Feng, Haiyan Zhu, Qiyan Zhang, et al., Theoretical study on the two novel planar-type all-nitrogen N44− anions: Structures, stability, reaction rate and their stable mechanisms via protonation, Chem. Phys. Lett., 711, 138519 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421002025
7004 Sipei Zhao, Li Pei, Jing He, et al., Curing mechanism, thermal and ablative properties of hexa-(4-amino-phenoxy) cyclotriphosphazene/benzoxazine blends, Compos. Part B-Eng., 216, 108838 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1359836821002298
7005 Shaokang Cai, Shurong Zhang, Guiqiao Wang, et al., Degradation of a fluorescent tracer-PTSA in circulating cooling water: Kinetics, pathways, and degradation efficiency of a polycyclic aromatic hydrocarbon derivative, J. Water Process Eng., 41, 102036 (2021)
7006 S. Bouhara, D. Hammoutène, Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study, Phys. Chem. Res., 9, 373 (2021) http://www.physchemres.org/article_129058_f5cc27f1f7742040bd1a77eb8af9fcdb.pdf
7007 Jipan Yu, Kang Liu, Qunyan Wu, et al., Facile Access to Uranium and Thorium Phosphaethynolate Complexes Supported by Tren: Experimental and Theoretical Study, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100149
7008 Koffi Sénam Etsè, Guillermo Zaragoza, Kodjo Djidjolé Etse, Easy preparation of novel 3,3-dimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide: Molecular structure, Hirshfeld surface, NCI analyses and molecular docking on AMPA receptors, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005688
7009 Yifei Shen, Xiaohui Shen, Mei Yang, et al., Achieving Desirable Initial Coulombic Efficiencies and Full Capacity Utilization of Li‐Ion Batteries by Chemical Prelithiation of Graphite Anode, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202101181
7010 Marouane El Alouani, Saliha Alehyen, Hamza El Hadki, et al., Synergetic influence between adsorption and photodegradation of Rhodamine B using synthesized fly ash based inorganic polymer, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468023021002133
7011 S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al-Maqtari, et al., Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one, Chem. Data Collect., 33, 100701 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021000550
7012 E. M. Khamitov, E. V. Kuz’mina, E. V. Karaseva, V. S. Kolosnitsyn, Evaluation of Electrochemical Stability of Substituted Sulfolanes Based on Bond Orders, Russ. J. Phys. Chem. A, 95, 730 (2021) https://link.springer.com/article/10.1134/S0036024421040129
7013 Abhishek Mishra, Ravi Kumar, Prem Lama, Ramesh K.Metre, Octanuclear Organotin Copper Sulfide Cage [(RSnCu)4(μ3-S)8]∙2CHCl3 (R = 2-phenylazophenyl) Assembled using Intramolecular Coordination Approach: Synthesis, Structure and DFT-NBO-AIM Analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021005913
7014 Yanhong Zhang, Bin Zhu, Wei-Jie Ji, et al., Insight into the Formation of Cocrystals of Flavonoids and 4,4′-Vinylenedipyridine: Heteromolecular Hydrogen Bonds, Molar Ratio, and Structural Analysis, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01595
7015 Sara Dindar, Ali Nemati Kharat, Barzin Safarkoopayeh, Alireza Abbasi, Ruthenium (II) β-diketimine as hydroamination catalyst, crystal structure and DFT computations, Transit. Metal Chem. (2021) https://link.springer.com/article/10.1007/s11243-021-00456-6
7016 Wei Hu, Hongwei Yang, Jieyi Chen, et al., Nonmetallic Pentazole Salts Based on Furazan or 4-Nitropyrazole for Enhancing Density and Stability, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01574
7017 Nathan Yee, Afshin Dadvand, Ehsan Hamzehpoor, et al., Hydrogen Bonding Versus π-Stacking in Charge-Transfer Co-crystals, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00309
7018 Chao Wang, Hui Juan Koh, Zhaochao Xu, Xiaogang Liu, Theoretical studies on triplet formations in nitrobenzoxadiazole (NBD) derivatives: The impact of donor group and heteroatom substitution, Results in Chem., 3, 100116 (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000217?via%3Dihub
7019 Yu Zhang, Xiao-Qin Lu, Miao Yan, Si-Dian Li, Perfect Spherical Tetrahedral Metallo-Borospherene Ta4B18 as a Superatom Following the 18-Electron Rule, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00828
7020 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., Fluorination-Guided Li-Anchoring Behaviors on Phthalocyanines, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c00831
7021 Shouxin Zhang, Chuan Zhou, Bo Yang, et al., Rhodamine phenol-based fluorescent probe for the visual detection of GB and its simulant DCP, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00525a/
7022 Sayan Maity, Pooja Sarngadharan, Vangelis Daskalakis, Ulrich Kleinekathöfer, Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex, Arxiv (2021) https://arxiv.org/pdf/2104.05034.pdf
7023 Louise M. Cañada, Johanna Kölling, Zhili Wen, et al., Cyano-Isocyanide Iridium(III) Complexes with Pure Blue Phosphorescence, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00103
7024 Chunming Yang, Jie Chen, Runwen Wang, et al., Density Prediction Models for Energetic Compounds Merely Using Molecular Topology, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c01393 (Multiwfn was not properly cited!)
7025 Chao Ding, Kun Fu, Minhui Wu, Photocatalytic performance and mechanism of AgI/Ag/ZnO composites as catalysts for the visible-light-driven degradation of naproxen, J. Photochem. Photobiol. A, 414, 113283 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021001556
7026 Diego Cortes-Arriagada, Daniela E. Ortega, Phosphorene–Fullerene Nanostructures: A First-Principles Study, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Phosphorene_Fullerene_Nanostructures_A_First-Principles_Study/14410967/1
7027 Xueli Jia, Yufang Liu, A theoretical investigation on ESIPT process of a red-emitting ratiometric fluorescent probe and its fluorescent detection mechanism for cyanide anion, J. Ind. Eng. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1226086X21002148
7028 Samaneh Pasban, Heidar Raissi, Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles, Sci. Rep., 11, 8256 (2021) https://www.nature.com/articles/s41598-021-87011-6
7029 Min Zhang, Xinghua Wang, Tingting Yang, et al., Theoretical Model for N-Heterocyclic Carbene Catalyzed Decarboxylation Reactions, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00413a
7030 R. V. Rumyantsev, G. K. Fukin, E. V. Baranov, A. V. Cherkasov, E. A. Kozlova, Application of the Molecular Invariom Model for the Study of Interactions Involving Fluorine Atoms in the {YbII2
(μ2-OCH(CF3)2)3(μ3-OCH(CF3)2)2YbIII(OCH(CF3)2)2(THF)(Et2O)} Complex, Russ. J. Coord. Chem. (2021) https://link.springer.com/article/10.1134/S1070328421020056
7031 Huiting Zhou, Fuxiang He, Yuanyuan Chong, et al., Bridged Azobenzene Enables Dynamic Control of Through-Space Charge Transfer for Photochemical Conversion, J. Phys. Chem. Lett., 12, 3868 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00772
7032 Yan Jin, Rizalina Tama Saragi, Marcos Juanes, et al., Interaction Topologies of the S···O Chalcogen Bond: The Conformational Equilibrium of the Cyclohexanol···SO2 Cluster, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00997d
7033 Yang Zheng, Sven Herbers, Qian Gou, et al., Chlorine “Equatorial Belt” Activation of CF3Cl by CO2: The C···Cl Tetrel Bond Dominance in CF3Cl–CO2, J. Phys. Chem. Lett., 12, 3907 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00837
7034 Xinxin Pi, Zhibin Qu, Fei Sun, et al., Catalytic activation preparation of nitrogen-doped hierarchical porous bio-char for efficient adsorption of dichloromethane and toluene, J. Anal. Appl. Pyrol., 156, 105150 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0165237021001364 (Multiwfn was not properly cited!)
7035 A. G. Tskhovrebov, A. S. Novikov, V. N. Khrustalev, IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp2)–H⋯F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY, J. Struct. Chem., 62, 460 (2021) https://link.springer.com/article/10.1134/S0022476621030136
7036 Lili Han, Mengmeng Huang, Yabo Li, et al., An Electrolyte- and Catalyst-Free Electrooxidative Sulfonylation of Imidazo[1,2-a]pyridines, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00038a
7037 Ying Lin, Jiefang Sun, Mei Tang, et al., Synergistic Recognition-Triggered Charge Transfer Enables Rapid Visual Colorimetric Detection of Fentanyl, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c00723
7038 M. A. Salaev, Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation, Mol. Catal., 507, 111574 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121001917
7039 Maidina Aireti, Yi Jiang, Haibin Cao, et al., The cage‐like structure enhanced magnetic moment in ScKn (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26654
7040 VINEET KUMAR SINGH, ANSHU SHRIVASTAVA, ASHUTOSH GUPTA, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with sigma-Aromatic M3+Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021) https://www.ias.ac.in/article/fulltext/jcsc/133/0033
7041 Hao Chen, Le Liu, Min Zhao, et al., Interfacial Carrier-Transfer Channel Optimization Based on Hydrogen Bonds for High-Performance Organic Solar Cells, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c00256
7042 Hao Li, Cong Wang, Meihua Shou, et al., Introducing a Surface-Enhanced-Raman-Scattering Enhancer for Experimental Estimation of the Debye Screening Length in Organic Field-Effect Transistors, ACS Appl. Electron. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c00148
7043 Atazaz Ahsin, Khurshid Ayub, Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K ) clusters as excess electron compounds for remarkable static and dynamic NLO response, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321000917
7044 Cheng Zhang, Xihao Pan, Siyao Cheng, et al., Tetraphenylethylene-Vitamin E Conjugates as Sensitive Aggregation-Induced Emission Probes for Selective Detection of Explosive FOX-7, Anal. Chim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0003267021003512
7045 Wangjun Guo, Hongli Liu, Jianqun Liu, et al., The influence of fluorinated position on the performance of isoindigo-based polymer solar cells, Synthetic. Met., 277, 116768 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0379677921000734
7046 Farhad Fereydooni Naghani, Saeedreza Emamian, Karim Zare, Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4213
7047 Mei Ni, Xiuning Liang, Hua Fang, A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4216
7048 Akbar Hassanpour, Parvaneh Delir Kheirollahi Nezhad, Akram Hosseinian, et al., Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4198
7049 Jiuxing Wang, Congcong Zhao, Long Zhou, et al., An Effective Strategy to Design a Large Bandgap Conjugated Polymer by Tuning the Molecular Backbone Curvature, Macromol. Rapid Commun. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000757
7050 Vinnarasi Saravanan, Akilan Rajamani, Shankar Ramasamy, et al., Epigenetically modified nucleobases (5hmc, 5fc, and 5caC) interaction with boron and nitrogen doped porous graphene (B/N-pGr) as promising materials for biosensing application: A density functional theory calculations, Environ. Res., 197, 111133 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013935121004278
7051 Jiayong Dai, Jiaxin Chen, Jibin Song, et al., Photodynamic therapy: When van der Waals heterojunction meets tumor, Chem. Eng. J., 421, 129773 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721013589
7052 Tyler James Pearson, Utilizing Spin-Orbit Coupling to Manipulate the Properties of Inorganic Compounds, PhD dissertation of Northwestern University (2021) https://search-proquest-com.d12243.top/docview/2511286529/fulltextPDF/64499825FE9446B8PQ/1?accountid=14496
7053 Zhi-You Wei, Li-Jiang Yang, Shi-Yan Gong, et al., Comparison of the Microsolvation of CaX2 (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00573
7054 Yu Zhang, Min Xie, Fufei Sun, et al., Proton Transfer in Nitromethane–Ammonia Clusters under VUV Single-Photon Ionization Explored by Infrared Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00255
7055 Jiasheng Zhou, Haipeng Li, Ziqiang Yang, et al., Second hyperpolarizability of hexagonal graphene quantum dots: Effects of size and structural defects, Carbon Trends (2021) https://www.sciencedirect.com/science/article/pii/S2667056921000316
7056 Xiaoyu Ji, Hongfei Gao, Shuai Zhang, et al., Fine-diameter Si–B–C–N ceramic fibers enabled by polyborosilazanes with N–methyl pendant group, J. Eur. Ceram. Soc. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0955221921002880
7057 Yuhao Zhang, Mengqi Liu, Mengmeng Liu, et al., Fundamental research on the influence of mercaptan and thioether structure on the solvent extraction of fluid catalytic cracking naphtha, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621004597 (Multiwfn was not properly cited!)
7058 Kunlu Liu, Min Wang, Yubo Zhou, et al., Exploration of the cofactor specificity of wild-type phosphite dehydrogenase and its mutant using molecular dynamics simulations, RSC Adv., 11, 14527 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra00221j
7059 Claire E. Dickerson, Han Guo, Guo-Zhu Zhu, et al., Optical Cycling Functionalization of Arenes, J. Phys. Chem. Lett., 12, 3989 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00733
7060 Benben Huang, Mengzhou Yang, Xin Lei, et al., A comparative study on the reactivity of cationic niobium clusters with nitrogen and oxygen, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1001841721002618
7061 Jing Deng, Cheng Ye, Anhong Cai, et al., S-doping α-Fe2O3 induced efficient electron-hole separation for enhanced persulfate activation toward carbamazepine oxidation: Experimental and DFT study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721014479 (Multiwfn was not properly cited!)
7062 Chengmin Gui, Ruisong Zhu, Guoxuan Li, et al., Natural Gas Dehydration with Ionic-Liquid-Based Mixed Solvents, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c01240
7063 Olabisi Suleiman, Dipak Panthi, Olajumoke Adeyiga, Samuel O. Odoh, Methane C–H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X-ray Absorption Spectroscopy, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03693
7064 Yu.V.Serenko, N.V.Yudin, R.T.Gritcenko, et al., Competitive processes of Tributyl phosphate degradation IN HNO3-SATURATED solution in isopar-m during radiolysis and aging, Rad. Phys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0969806X21001456
7065 Hao-jie Li, Jian-chao Liu, Li Yang, et al., Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach, Def. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S2214914721000611
7066 Gernot Frenking, Israel Fernández, Nicole Holzmann, et al., Metal–CO Bonding in Mononuclear Transition Metal Carbonyl Complexes, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00106
7067 Kai Chen, Qian Wang, Yaojia Fu, et al., Weak interaction-alleviated toxicity of aromatic compounds in EPS matrices: quantifying the noncovalent bonding-to-EPS ecoservice chain, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421007883
7068 Wufeng Jiang, Fan Wu, Ge Gao, et al., Absorption performance and reaction mechanism study on a novel anhydrous phase change absorbent for CO2 capture, Chem. Eng. J., 420, 129897 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721014819
7069 Aleksei A. Titov, Alexander F.Smol'yakov, Oleg A.Filippov, Heterobimetallic Silver(I) and Copper(I) pyrazolates supported with 1,1′-bis(diphenylphosphino)ferrocene, J. Organomet. Chem., 942, 121813 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21001340
7070 Yu Shi, Hongli Wu, Genping Huang, Rhodium(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Amination of Allylic Carbonates: A Computational Study, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo00370d
7071 Toshiro Takao, Hidenori Suzuki, Ryuichi Shimogawa, Syntheses and Properties of Triruthenium Polyhydrido Complexes Composed of 1,2,4-tri-tert-butylcyclopentadienyl and p-Cymene Ruthenium Units, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00094
7072 Mengyu Hu, Andrei A. Sukhanov, Xue Zhang, et al., Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c02071
7073 Hongling Zhang, Mingzhu Xia, Fengyun Wang, et al., Adsorption properties and mechanism of montmorillonite modified by two Gemini surfactants with different chain lengths for three benzotriazole emerging contaminants: Experimental and theoretical study, Appl. Clay Sci., 207, 106086 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169131721001101
7074 Yuchen Zhang, Xue Zhang, Shengming Ma, Stretchable chiral pockets for palladium-catalyzed highly chemo- and enantioselective allenylation, Nat. Commun., 12, 2416 (2021) https://www.nature.com/articles/s41467-021-22498-1
7075 Sudhir M.Hiremath, Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: A Spectroscopic and DFT approach., J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021006128
7076 Qiang Zhao, σ-Hole and σ-lump interactions between gold clusters Aun (n = 2–8) and benzene, J. Mol. Model. (2021) https://link.springer.com/article/10.1007/s00894-021-04756-7
7077 Euijae Lee, Yeongyu Hwang, Yeong Bum Kim, et al., Enantioselective Access to Spirolactams via Nitrenoid Transfer Enabled by Enhanced Noncovalent Interactions, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c02550
7078 Amr Mohamed, Asmaa M. Fahim, Samah Abd Elhamead Ibrahim, Medhat A. Ibrahim, Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01773-3
7079 Nishant Tayade, Sagar M. Mane, Manish P. Tirpude, Jae Cheol Shin, Perspective of Zn3O3 ring cluster via density functional theory, Mater. Today Commun., 27, 102343 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821003354
7080 Wenyu Zhang, Shuguang Xu, Yuan Xiao, et al., The insights into the catalytic performance of rare earth metal ions on lactic acid formation from biomass via microwave heating, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721015990
7081 Mengshi Wang, Yuanheng Wang, Renjian Hu, et al., Intrinsic hydroquinone-functionalized aggregation-induced emission core shows redox and pH sensitivity, Commun. Chem., 4, 55 (2021) https://www.nature.com/articles/s42004-021-00492-4
7082 Renato Pereira Orenha, Vanessa Borges da Silva, Giovanni Finoto Caramori, et al., Design of Anion–π Interactions and Hydrogen Bonds to Recognition of the Chloride, Bromide and Nitrate Anions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00113b/
7083 Tahereh Nematiaram, Daniele Padula, Alessandro Troisi, Bright Frenkel Excitons in Molecular Crystals: A Survey, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c00645
7084 Na Liu, Jiaxing Liu, Qingzhong Li, Steve Scheiner, Noncovalent bond between tetrel π-hole and hydride, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01245b/
7085 Xuebing Tao, Rong Yang, Yang Xiao, et al., Complexation and Enantioselectivity of Novel Bridge-like Uranyl- 2-((1Z,9Z)-9-(2-Hydroxyphenyl)-3,5,6,8-tetrahydrobenzo[h][1,4,7,10] dioxadiazacyclododecin-2-yl)-5-methoxyphenol with Chiral Organophosphorus Pesticide Enantiomers of R/S-Malathions, Environ. Technol. (2021) https://www.tandfonline.com/doi/abs/10.1080/09593330.2021.1921055 (Multiwfn was not properly cited!)
7086 Maksim Kulichenko, Andrey N. Utenyshev, Konstantin V. Bozhenko, Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02710
7087 Prasenjit Das, Pratim Kumar Chattaraj, Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-), Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01783-1
7088 Alexander B. Rozhenko, Andrey A. Kyrylchuk, Yuliia O. Lapinska, et al., Z,E-Isomerism in a Series of Substituted Iminophosphonates: Quantum Chemical Research, Organics (2021) https://www.mdpi.com/2673-401X/2/2/8
7089 K. H. Girish, P. V. Sainnath, Pavankumar B. Rasoor, Structure–property study of pristine and dehydrofluorinated poly(vinylidene fluoride) using density functional theory, Monatshefte für Chemie - Chemical Monthly (2021) https://link.springer.com/article/10.1007/s00706-021-02766-y
7090 Bin Wang, Dongbo Zhao, Tian Lu, et al.,Quantifications and Applications of Relative Fisher Information in Density Functional Theory, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02099
7091 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, et al., The effect of the central metal ion on photovoltaic properties of bacteriochlorin derivatives, Mater. Today Commun., 27, 102367 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821003597
7092 Filip Pawłowski, Joseph Vincent Ortiz, Ionization Energies and Dyson Orbitals of the Iso-electronic SO2, O3, and S3 Molecules from Electron Propagator Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01759
7093 Chenli Wei, Sifan Wang, Jingwen Deng, Study on the synthesis and theoretical calculation of a chlorine‐substituted thiosemicarbazone derivative, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4211 (Multiwfn was not properly cited!)
7094 Masoome Sheikhi, Fatemeh Azarakhshi, Elnaz Sarabadani Tafreshi, Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12277
7095 Xun Han, Min Liu, Hui Huang, Bisheng Tan, Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100027
7096 Lijun Geng, Baoqi Yin, Hanyu Zhang, et al., Spin accommodation and reactivity of nickel clusters with oxygen: Aromatic and magnetic metalloxocube Ni13O8±, Nano Res. (2021) https://link.springer.com/article/10.1007/s12274-021-3435-7
7097 Yiwei Zhang, Maggie Ng, Michael Ho-Yeung Chan, et al., Synthesis and characterization of photochromic triethylene glycol-containing spiropyrans and their assembly in solution, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00316j/
7098 Lin Yang, Bingbing Zhang, Zhuo Li, et al., Novel axial substituted subphthalocyanine sensitized titanium dioxide H12SubPcB‐OPh2OH/TiO2 photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6270
7099 Yanrong Jiang, Qinqin Yuan, Wenjin Cao, et al., Gaseous Cyclodextrin-closo-Dodecaborate Complexes ΧCD·[B12X12]2- (Χ = α, β, γ; X = F, Cl, Br, I): Electronic Structures and Intramolecular Interactions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01131f
7100 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroacetic acid in atmospheric sulfuric acid–dimethylamine nucleation, Atmos. Chem. Phys., 21, 6221 (2021) https://acp.copernicus.org/articles/21/6221/2021/
7101 Mazhar Abbas, Usman Ali, Muhammad Faizan, Muhammad Bilal Ahmed Siddique, Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells, Opt. Quantum Elect., 53, 246 (2021) https://link.springer.com/article/10.1007/s11082-020-02672-3
7102 Xiao Luo, Wei Shi, Yunfan Yang, et al., Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521003863 (Multiwfn was not properly cited!)
7103 Xiuning Liang, Hua Fang, Theoretical insights into the directionality of ESIPT behavior of BTHMB molecule with two proton acceptors in solution, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421003535
7104 Guojing Pei, Wan Xu, Juan Li, Iron- and zinc-mediated reductive coupling of styrenes and alkyl bromides: mechanistic investigation using DFT calculations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00386k/
7105 Wei Zhang, Wenqi Xu, Guoxian Zhang, et al., Direct Tracking Excited-State Intramolecular Charge Redistribution of Acceptor–Donor–Acceptor Molecule by Means of Femtosecond Stimulated Raman Spectroscopy, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01742
7106 Huizhen Ge, Longfei Mao, Jie Zhao, et al., Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays, J. Comput. Aid. Mol. Des. (2021) https://link.springer.com/article/10.1007/s10822-021-00386-6
7107 Chao Yang, Yiang Fan, Pu Li, et al., Freestanding 3-dimensional macro-porous SnO2 electrodes for efficient electrochemical degradation of antibiotics in wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S138589472101617X
7108 Yan Wang, Yaqi Chen, He Bian, et al., Highly selective and sensitive chiral recognition to deoxynucleosides by calixarene oligomers modified silver nanoparticles, Sens. Actuat. B, 341, 130044 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521006134
7109 Jianxin Guan, Chengzhen Shen, Jie Peng, Junrong Zheng, What Leads to Aggregation-Induced Emission? J. Phys. Chem. Lett., 12, 4218 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03861 (Multiwfn was not properly cited!)
7110 Tuanan C. Lourenço, Luis Gustavo Dias, Juarez L. F. Da Silva, Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c00059
7111 Iqra Munir, Mehvish Perveen, Sidra Nazir, et al., Therapeutic Potential of Graphyne as A New Drug-Delivery System for Daunorubicin to Treat Cancer: A DFT Study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221010515
7112 Kerry Wrighton-Araneda, Diego Cortés-Arriagada, Removal of water-soluble arsenicals with phosphorene oxide nanoadsorbents: A first-principles study, ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Removal_of_Water-Soluble_Inorganic_Arsenicals_with_Phosphorene_Oxide_Nanoadsorbents_A_First-Principles_Study/14447982
7113 Lin Xiong, Li-Ming Wu, Ling Chen, A General Principle: π-Conjugated Confinement Maximizes Band Gap of DUV NLO Materials, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2104/2104.11859.pdf
7114 Ji Zheng, Jia-Nan Wang, Ting Wang, et al., Phosphorescent Metal Rotaxane-like Bimetallic Ag/Au Clusters, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c00621
7115 Guangshuai Gong, Haozhong Wu, Tian Zhang, et al., Aggregation-Enhanced Emission in Tetraphenylpyrazine-Based Luminogens: Theoretical Modulation and Experimental Validation, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qm/d1qm00313e/
7116 Zenteno Gora Hans Floro, Estudio DFT de algunas propiedades estructurales y espectrales de la o-metoxibenzaldehído tiosemicarbazona, Bachelor thesis of UNIVERSIDAD NACIONAL FEDERICO VILLARREAL (2021) https://www.researchgate.net/profile/Hans-Zenteno-Gora/publication/351009295_Estudio_DFT_de_algunas_propiedades_estructurales_y_espectrales_de_la_o-metoxibenzaldehido_tiosemicarbazona_DFT_study_of_some_structural_and_spectral_properties_of_o-methoxybenzaldehyde_thiosemicarbazo/links/607f16d2881fa114b4168313/Estudio-DFT-de-algunas-propiedades-estructurales-y-espectrales-de-la-o-metoxibenzaldehido-tiosemicarbazona-DFT-study-of-some-structural-and-spectral-properties-of-o-methoxybenzaldehyde-thiosemicarbazo.pdf
7117 KOUIZI Rachida, Etude théorique des réactions de cycloaddition [3+2] d’intérêt biologique, Master thesis of MINISTERE DE L’ENSEIGNEMENT SUPERIEUR ET DE LA RECHERCHE SCIENTIFIQUE (2021) http://dspace.univ-tlemcen.dz/bitstream/112/16394/1/KOUIZI-Rachida.pdf (Multiwfn was not properly cited!)
7118 Haoran Sun, Jiajia Wang, Bo Zhen, et al., Polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, Phytochem., 187, 112761 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0031942221001102
7119 Danning Li, Yongli Wang, Shuyi Zong, et al., Unveiling the self-association and desolvation incrystal nucleation, IUCrJ (2021) https://journals.iucr.org/m/issues/2021/03/00/lq5039/lq5039.pdf
7120 Zhengyang Gao, Shengyi Chen, Yang Bai, et al., A new perspective for evaluating photoelectric performance of organic-inorganic hybrid perovskites based on DFT calculations of excited states, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01000j/
7121 Zhenyu Liao, Guanlin Song, Zhenlei Yang, Haisheng Ren, Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1921296
7122 Zhimin Wu, Feiyan Li, Yong Zhou, et al., Structure-property relationship for triarylboron-based thermally activated delayed fluorescence molecules: A theoretical perspective, Mater. Sci. Eng. B, 270, 115203 (2021) https://www.sciencedirect.com/science/article/abs/pii/S092151072100163X
7123 Yun Li, Binyi Qin, Jincun Zheng, et al., Intermolecular weak interaction of imidacloprid investigated by terahertz spectroscopy and theoretical calculation, Optik, 241, 167063 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621007415
7124 Yangliu Wu, Xunlei Ding, Wei Li, Joseph Israel Gurti, Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study, J. Mater. Sci. Chem. Eng., 9, 46 (2021) https://www.scirp.org/journal/paperinformation.aspx?paperid=108825
7125 Adilson Luís Pereira Silva, Augusto César Azevedo Silva, Caleb Nathan Navis, et al., Theoretical study of putrescine and X12Y12 (X=Al, B and Y=N, P) nanocage interactions, J. Nanopart. Res., 23, 108 (2021) https://link.springer.com/article/10.1007/s11051-021-05211-7
7126 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, et al., A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox, Comput. Theor. Chem., 1201, 113246 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001055
7127 Yao Xiao, Wei Chen, Xianfeng Yi, et al., Confinement-Driven “Flexible” Acidity Properties of Porous Zeolite Catalysts with Varied Probe-Assisted Solid-State NMR Spectroscopy, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01209
7128 Jiamin Pan, Jie Ma, Lian Liu, A novel carbazole-based highly sensitive and selective turn-on fluorescent probe for mercury (II) ions in aqueous THF, J. Photochem. Photobiol. A, 416, 113322 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021001945
7129 Ashfaq Ur Rehman, Guodong Zheng, Bozitao Zhong, et al., Mechanism of Zinc Ejection by Disulfiram in Nonstructural Protein 5A, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06360f/
7130 Dwaipayan Dutta Gupta, Imon Mandal, Chandrani Nayak, et al., Identification of a copper ion recognition peptide sequence in the subunit II of cytochrome c oxidase: a combined theoretical and experimental study, JBIC J. Biol. Inorg. Chem. (2021) https://link.springer.com/article/10.1007/s00775-021-01867-7
7131 Jingkai Liu, Lijun Cao, Jinyue Dai, et al., A deep insight into polybenzoxazole formation in the heterocycle-containing polybenzoxazine: An enlightening thought for smarter precursor design, Polymer (2021) https://www.sciencedirect.com/science/article/abs/pii/S0032386121004122
7132 Colton Dean Carlson, Exploring the Conformational Landscape of Amino Acids in Solid Parahydrogen Matrices through Ab Initio Calculations, Master thesis of University of Alberta (2021) https://open.library.ubc.ca/cIRcle/collections/ubctheses/24/items/1.0396979
7133 Sichen Gu, Si‐Wei Zhang, Junwei Han, et al., Nitrate Additives Coordinated with Crown Ether Stabilize Lithium Metal Anodes in Carbonate Electrolyte, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102128
7134 Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette, A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26547
7135 Mohamed M. Ibrahim, Nagi M. El‐Shafai, Ibrahim M. El‐Mehasseb, et al., Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell, Int. J. Energy Res. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/er.6755
7136 Liangliang Wang, Junjie Ding, Peichang Shi, et al., Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates, Arch. Toxicol. (2021) https://link.springer.com/article/10.1007/s00204-021-03056-6
7137 Ranran Hou, Wei Yuchi, Zongqing Bai, et al., Strength analysis of noncovalent interactions between lignite and direct liquefaction solvents: A joint study of DFT calculations and swelling ratio determination, Fuel, 299, 120920 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121007973
7138 M. Pelegrini, Sérgio E. Galembeck, Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3, J. Mol. Model., 27, 148 (2021) https://link.springer.com/article/10.1007/s00894-021-04744-x
7139 Ruirui Liu, Yajie Meng, Min Zhu, et al., Study on novel PtNP-Sorafenib and its interaction with VEGFR2, J. Biochem. (2021) https://academic.oup.com/jb/advance-article-abstract/doi/10.1093/jb/mvab053/6263833
7140 Jie Yang, Quan-Song Li, Ze-Sheng Li, Theoretical design of asymmetric A-D1A′D2-A type non-fullerene acceptors for organic solar cells, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01155c
7141 K. Venil, A. Lakshmi, V. Balachandran, Molecular Docking, Vibrational, Structural and Electronic Studies of 5-(4-Butoxybenzylidene)-2-[3-(4-Chlorophenyl)-5[4-(Propan-2-Yl)-4,5-Dihydro-1H-Pyrazol-1-Yl]-1,3-Thiazol-4(5H)-One, Annals of R.S.C.B., 25, 1587 (2021) http://annalsofrscb.ro/index.php/journal/article/download/4608/3696
7142 Xue Chen, Jie Fang, Sijie Liao, et al., A smart chitosan nonwoven fabric coated with coumarin-based fluorophore for selective detection and efficient adsorption of mercury (II) in water, Sens. Actuat. B, 342, 130064 (2021) https://www.sciencedirect.com/science/article/abs/pii/S092540052100633X
7143 Xiaokun Zhang, Jingrui Cui, Hong Yan, Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2 + 2] photocycloaddition reactivities: experimental and theoretical studies, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002082
7144 Ying-Qin Zhao, Yan Cheng, Cui-E Hu, et al., Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method, Theor. Chem. Acc., 140, 51 (2021) https://link.springer.com/article/10.1007/s00214-021-02759-4
7145 Huimin Kang, Jinting Ye, Hongqiang Wang, et al., DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes, Theor. Chem. Acc., 140, 47 (2021) https://link.springer.com/article/10.1007/s00214-021-02758-5
7146 Svetlana E. Korolenko, Konstantin P. Zhuravlev, Vera I. Tsaryuk, et al., Crystal structures, luminescence, and DFT study of mixed-ligand Zn(II) and Cd(II) complexes with phenyl-containing benzimidazole derivatives with linker C=N or N=N group, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321002726
7147 Yu Chen, Yuan Zhang, Yang Shen, et al., A Computational Study on Second-Order Nonlinear Optical Properties Based on Bis-Cyclometalated Ir (Ⅲ) Complexes: Redox and Substituent Effects, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01766g
7148 Jiwei Tang, Kai Ren, Yan Zhang, et al., Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02225
7149 Shasha Lv, Xiyu Li, Li Yang, et al., Computational Design of Photoswitchable Anion Receptors: Red-Shifted and Bistable Di-ortho-fluoro Di-ortho-chloro Azobenzene Derivatives, Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301010421001579
7150 Cong-Min Huo, Liheng Chen, Hai-Yang Wang, et al., Density Functional Theory-guided Drug Loading Strategy for Sensitized Tumor-homing Thermotherapy, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721017319
7151 Hailong Wang, Qiuping Guan, Xueye Wang, Theoretical research of covalent and controllable molecular brake based on 9-triptycene, Theor. Chem. Acc. (2021) https://link.springer.com/article/10.1007/s00214-021-02762-9
7152 Tian Lu, Qinxue Chen, Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, Chem. Methods, 1, 231 (2021) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cmtd.202100007
7153 Anjali Maan, Vikas Dasharath Ghule, Srinivas Dharavath, Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01791-1
7154 Nandini Savoo, Frederick P. Malan, Lydia Rhyman, Ponnadurai Ramasami, Molecular insights of metal–metal interactions in transition metal complexes using computational methods, Pure Appl. Chem. (2021) https://www.degruyter.com/document/doi/10.1515/pac-2020-1212/html
7155 Yongjie Cui, Peipei Zhu, Xueliang Shi, et al., Theoretical Study of Excited State Charge Transfer Characteristics based on A–D–A and A–DA′D–A Type Nonfullerene Acceptors, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01488
7156 Stanisław Wacławek, Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment, Ecol. Chem. Eng. S., 28, 11 (2021) https://www.proquest.com/openview/e7ba6a7310f5b5923bc10c2e7bb70680/1%3Fpq-origsite%3Dgscholar%26cbl%3D2026493
7157 Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani, Interaction between carboplatin with B12P12 and Al12P12 nano-clusters: A computational investigation, Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/abs/10.1080/10426507.2021.1920590
7158 Afifa Farhat, Aqsa Yaqoob, Rasheed Ahmad Khera, et al., Designing and Theoretical Characterization of Benzodithiophene Dione Based Donor Molecules for Small Molecule Organic Solar Cells, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621007749 (Multiwfn was not properly cited!)
7159 Siyu Jin, Weiguo Sun, Bole Chen, et al., Insights into the Structures and Bonding of Medium-Sized Cerium-Doped Boron Clusters, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02148
7160 Yanwu Yang, Zhiyin Yang, Yuqing Yan, et al., Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules, J. Mol. Model., 27, 157 (2021) https://link.springer.com/article/10.1007/s00894-021-04782-5
7161 Hak Rim Jeon, Ho Kyoon Chung, Jun Yeob Lee, Kwang‐Hwi Cho, Pyrido[3,4‐d]pyrimidine as an Acceptor of Thermally Activated Delayed Fluorescent Emitters: Time‐dependent Density Functional Theory Study, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12286
7162 Hiroaki Mitsuizumi, Seiji Mori, Combined MD and QM/MM Investigations of Hydride Reduction of 5α-Dihydrotestosterone Catalyzed by Human 3α-Hydroxysteroid Dehydrogenase Type 3: Importance of Noncovalent Interactions, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01751
7163 Siyuan Zhu, Mengtao Sun, Photoinduced charge transfer in two-photon absorption, Results in Optics (2021) https://www.sciencedirect.com/science/article/pii/S266695012100047X
7164 Slavko Radenković, Sason S. Shaik, Benoît Braïda, Na⋅⋅⋅B Bond in NaBH3−: Solving the Conundrum, Angew. Chem. Int. Ed. (2021) https://onlinelibrary-wiley-com.b02176.top/doi/10.1002/anie.202100616
7165 Jiahao Liu, Yinwu Li, Jingxing Jiang, et al., Mechanism of Ir-Mediated Selective Pyridine o-C–H Activation: The Role of Lewis Acidic Boryl Group, ACS Catal., 11, 6186 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00310
7166 Meng-Yang Li, Yao-Xiao Zhao, Zhibin Gao, et al., Theoretically Modelling Graphene-Like Carbon Matryoshka with Strong Stability and Particular Three-Center Two-Electron π Bonds, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01307f
7167 Yu-Qin Chen, Bo-Wen Yang, Yun-An Huang, et al., Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam, Int. J. Polym. Sci. (2021) https://www.hindawi.com/journals/ijps/2021/6693198/
7168 Ranran Wang, Yunxiang Lu, Zhijian Xu, Honglai Liu, Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03244
7169 Huazhe Wang, Wanqian Guo, Qishi Si, et al., Multipath elimination of bisphenol A over bifunctional polymeric carbon nitride/biochar hybrids in the presence of persulfate and visible light, J. Harzard. Mater., 417, 126008 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421009729
7170 Shanshan Deng, Liquan Liu, Giovanni Cagnetta, et al., Mechanochemically synthesized S-ZVIbm composites for the activation of persulfate in the pH-independent degradation of atrazine: effects of sulfur dose and ball-milling conditions, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721013747
7171 Fan Li, Tong Li, Lili Zhang, et al., Enhancing photocatalytic performance by direct photo-excited electron transfer from organic pollutants to low-polymerized graphitic carbon nitride with more C-NH/NH2 exposure, Appl. Catal. B, 296, 120316 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321004422 (Multiwfn was not properly cited!)
7172 Pablo F. Corregidor, María AZígolo, Emilce E. Ottavianelli, CONFORMATIONAL SEARCH, STRUCTURAL ANALYSIS, VIBRATIONAL PROPERTIES, REACTIVITY STUDY AND AFFINITY TOWARDS DNA OF THE NOVEL INSECTICIDE FLONICAMID, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007614
7173 Jingjing Wu, Lu Lin, Jun Zhu, Probing the Origin of Ambiphilic Reactivity in Osmapentalyne Complexes: Interplay of Ring Strain, Aromaticity, and Phosphonium Substituent, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X2100187X
7174 Mahdieh Darroudi, Ghodsi Mohammadi Ziarani, Jahan B. Ghasemi, Alireza Badiei, Facile and Green Preparation of Colorimetric and Fluorescent Sensors for Mercury, Silver, and Carbonate Ions Visual Detecting: Spectroscopy and Theoretical Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007596 (Multiwfn was not properly cited!)
7175 Fan Gao, Deng Tao, Cheng Ju, Beibei Yang , et al., Regioselectivity of aminomethylation in 3-acetyl-7-hydroxycoumarins: Mannich bases and Betti bases, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01584b
7176 Ye Yang, Ling Liu, Huixian Wang, Xiuhui Zhang, Molecular-Scale Mechanism of Sequential Reaction of Oxalic Acid with SO3: Potential Participator in Atmospheric Aerosol Nucleation, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02113
7177 Minfeng Yang, Meishan Peng, Ziheng Li, et al., Design and synthesis of Phenylaminothiophene donor-based chromophore with enhanced electro-optic activity, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821002904 (Multiwfn was not properly cited!)
7178 Maksym Fizer, Mikhailo Slivka, Vasyl Sidey, et al., On the protonation of a polysubstituted 1,2,4-triazole: a structural study of a hexabromotellurate salt, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007651
7179 Xingtang Xu, Bo Wu, Peng Zhang, et al., Arylazopyrazole-Based Dendrimer Solar Thermal Fuels: Stable Visible Light Storage and Controllable Heat Release, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c05163
7180 Attila Kovács, Theoretical Study of Actinide(III)-DOTA Complexes, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c01292
7181 Weijie Wang, Ming Jin, Haiyan Pan, Decheng Wan, Remote Effect of Substituents on the Properties of Phenyl Thienyl Thioether-based Oxime Esters as LED-sensitive Photoinitiators, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821003028
7182 Sara Rozas, Noor Alomari, Mert Atilhan, Santiago Aparicio, Theoretical insights into the cineole-based deep eutectic solvents, J. Chem. Phys., 154, 184504 (2021) https://aip.scitation.org/doi/full/10.1063/5.0048369
7183 Tian‐Yun Jin, Ping‐Lin Li, Ci‐Li Wang, Racemic Bisindole Alkaloids: Structure, Bioactivity, and Computational Study, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100255
7184 Yuhe Jiang, Yuqin Luo, Jia Liu, et al., Structure–property relationship of coplanar binary nitrogen‐rich fused ring using theoretical calculation, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100133 (Multiwfn was not properly cited!)
7185 Wenhan Sun, Wengang Liu, Shujuan Dai, et al., Inserting EO groups to improve the performance of fatty acid collectors: Flotation and adsorption study performed with calcite, dolomite, and quartz, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621006638
7186 K. Zheng, D. Li, L. Jiang, et al., Revisiting stacking interactions in tetrathiafulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method, Acta Cryst. B (2021) https://scripts.iucr.org/cgi-bin/paper?S2052520621003085
7187 Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang, ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2105/2105.05125.pdf
7188 Tengfei Wang, Danning Zheng, Yuhang Hu, et al., Efficient responsive ionic liquids with multiple active centers for the transformation of CO2 under mild conditions: Integrated experimental and theoretical study, J. CO2 Util., 49, 101573 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2212982021001402
7189 Jakub Staroń, Wojciech Pietruś, Ryszard Bugno, et al., Tuning the activity of known drugs via the introduction of halogen atoms, a case study of SERT ligands - fluoxetine and fluvoxamine, Eur. J. Med. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0223523421003822
7190 Expédite Yen-Pon, Floris Buttard, Lucas Frédéric, et al., Heterohelicenes through 1,3-Dipolar Cycloaddition of Sydnones with Arynes: Synthesis, Origins of Selectivity, and Application to pH-Triggered Chiroptical Switch with CPL Sign Reversal, JACS Au (2021) https://pubs.acs.org/doi/full/10.1021/jacsau.1c00084
7191 Huanfei Xu, Yi Kong, Jianjun Peng, et al., Mechanism of Deep Eutectic Solvent Delignification: Insights from Molecular Dynamics Simulations, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c01260
7192 Caio Vinícius Caetano, Silvete Guerini, Augusto César Azevedo Silva, Jaldyr de Jesus Gomes Varela Júnior, Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01416a/
7193 Sviatoslav Baranets, Alexander Ovchinnikov, Olga Dmitrenko, Svilen Bobev, Structural Uniqueness of the [Nb(As5)2]5– Cluster in the Zintl Phase Cs5NbAs10, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c01771
7194 P.K. Sruthi, N.Ramanathan, K.Sundararajan, Pentavalent P…N Phosphorus Bonding in the Heterodimers of POCl3…Nitrogen Bases: Evidence from Matrix IsolationInfrared Spectroscopy and Ab Initio Computations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007717
7195 Oleg A.Levitskiy, Olga I.Aglamazova, Alena V.Dmitrieva, Tatiana V.Magdesieva, Diastereomeric Ni(II) Schiff-base cysteine derivatives: non-covalent interactions and redox activity, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621008276
7196 Jiarong Liu, An Ning, Ling Liu, Huixian Wang, A pH dependent sulfate formation mechanism caused by hypochlorous acid in the marine atmosphere, Sci. Total. Environ., 787, 147551 (2021) https://www.sciencedirect.com/science/article/abs/pii/S004896972102622X
7197 Payam Kalhor, Khashayar Ghandi, Hamad Ashraf, Zhiwu Yu, The structural properties of ZnCl2-ethylene glycol binary system and the peculiarities at the eutectic composition, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00573a/
7198 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: The Halogens, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00767
7199 Aaron D.Nicholas, Jing Zhao, Carla Slebodnick, et al., High-pressure structural and optical property evolution of a hybrid indium halide perovskite, J. Solid State Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022459621003078
7200 Wen-Yu Mou, Bin Xie, Xiaolong Li, et al., Tartrate-stabilized titanium-oxo clusters containing sulfonate chromophore ligands: Synthesis, crystal structures and photochemical properties, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01540k/
7201 Zhimin Gong, Gaobo Wang, Huanhuan Shi, et al., Mn(II)-Mn(III)-Mn(IV) Redox Cycling Inhibits the Removal of Methylparaben and Acetaminophen Mediated by Horseradish Peroxidase: New Insights into the Mechanism, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S004896972102859X (Multiwfn was not properly cited!)
7202 N. S. Venkataramanan, A. Suvitha, R. Sahara & Y. Kawazoe, A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril, J. Incl. Phenom. Macro. (2021) https://link.springer.com/article/10.1007/s10847-021-01078-2
7203 I. Antony Danish, J. Jebasingh Kores, T. Sasitha, J. Winfred Jebaraj, DFT, NBO, HOMO-LUMO, NCI, Stability, Fukui Function and Hole – Electron analyses of Tolcapone, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001547
7204 Xiangjun meng, Jin Shi, Xiuge Wang, Development of Teaching Resources of Structural Chemistry, Chin. J. Chem. Edu., 42, 29 (2021) http://www.hxjy.chemsoc.org.cn/CN/abstract/abstract12710.shtml
7205 Min Zhang, Yuye Li, Tingting Zhu, The theoretical investigation on properties of paeonol and its isomers, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1925363
7206 Sheng Liang, Xiaoting Hu, Haolin Xu, et al., Mechanistic insight into the reaction pathway of peroxomonosulfate-initiated decomplexation of EDTA-NiII under alkaline conditions: Formation of high-valent Ni intermediate, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321005014
7207 Y. Sheena Mary, Y. Shyma Mary, Goncagül Serdaroglu, et al., Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities, Polycycl. Aromatic. Comp. (2021) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.1924803
7208 Kudiyarova A., Eshimbetov A., Ashurov J., et al., DFT STUDY OF ROTARY BARRIERS OF CIPROFLOXACIN MOLECULE FRAGMENTS AND FORMATION OF A COMPLEX WITH ZINC(II), Norwegian Journal of development of the International Science, 61, 17 (2021) https://cyberleninka.ru/article/n/dft-study-of-rotary-barriers-of-ciprofloxacin-molecule-fragments-and-formation-of-a-complex-with-zinc-ii
7209 Chen Fan, Tarik Sebbah, Yang Liu, Xueli Cao, Terpenoid-capric acid based natural deep eutectic solvent: Insight into the nature of low viscosity, Clean. Eng. Technol., 3, 100116 (2021) https://www.sciencedirect.com/science/article/pii/S2666790821000768
7210 Cheng Peng, Yun Gao, Ping Wang, et al., Theoretical Exploration of Copper-Catalyzed Mechanisms of Cope-Type Hydroamination of Cyclopropene and Oxime, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21002102
7211 Junjie Quan, Enze Xu, Yajing Chang, et al., Interface Engineering of a Sandwich Flexible Electrode PAn@CoHCF Rooted in Carbon Cloth for Enhanced Sodium-Ion Storage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c04931
7212 Wei-Wei Yan, Xian-Yong Wei, Jun Lia, et al., Insight into molecular interactions between condensed aromatics in high-temperature coal tar and organic solvents by combining experimental, density functional theory, and molecular dynamics, Fuel., 300, 120942 (2021) https://www.sciencedirect.com/science/article/abs/pii/S001623612100819X
7213 Yuan-Nan Chen, Teng-Fei He, Yan-Xiang Cheng, et al., Theoretical design study on the origin of the improved phosphorescent efficiency of DPEphos quinoline-substituted derivatives for OLEDs, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001245
7214 Yue Zhang, Qingqing Xu, Ming Sun, et al., Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study, Constr. Build. Mater., 294, 123571 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0950061821013313
7215 Alexey S. Kubasov, Alexey V. Golubev, Alexandr Yu. Bykov, et al., Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]– and [B10X9-cyclo-S(CH2CH2)2O]– (X = H, Cl, Br), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007249
7216 Yadong Liu, Qixiang Sun, Yahong Liu, et al., A revisited study of the low-lying electronic states of HF molecule, J. Quant. Spectrosc. Ra. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022407321002302
7217 Yinfu Lu, Jinglan Wang, Yaqian Wu, et al., Orange-red emissive N-hetercycle carbene (NHC) Cu(I) complexes bearing benzimidazolylidene-type ligands: Synthesis, structures, and photophysical properties, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002422
7218 Ling-Yang Wang, Fan-Zhi Bu, Yue-Ming Yu, et al., A novel crystalline molecular salt of sulfamethoxazole and amantadine hybridizing antiviral-antibacterial dual drugs with optimal in vitro/vivo pharmaceutical properties, Eur. J. Pharm. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0928098721001846 (Multiwfn was not properly cited!)
7219 Jingyang Wang, Qunyan Wu, Shuai Wang, et al., Coordination-Driven Assembly of Actinide-Organic Polyrotaxanes Involving Crown Ether Macrocycles, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00536g/
7220 Luis Gutiérrez-Arzaluz, Jiangtao Jia, Chun Gu, et al., Directional Exciton Migration in Benzoimidazole-Based Metal–Organic Frameworks, J. Phys. Chem. Lett., 12, 4917 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c01053
7221 Liangzhao Li, Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations, Curr. Appl. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S156717392100119X
7222 H. Kargar, M. Fallah-Mehrjardi, R. Behjatmanesh-Ardakani, et al., Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021007869
7223 Rzgar Tawfeeq Kareem, Sheida Ahmadi, Zahra Rahmani, et al., Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective, J. Mol. Model, 27, 176 (2021) https://link.springer.com/article/10.1007/s00894-021-04783-4 (Multiwfn was not properly cited!)
7224 Yuangang Xu, Dongxue Li, Pengcheng Wang, et al., A low sensitivity energetic cocrystal of ammonium pentazolate, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/abs/10.1080/07370652.2021.1928795
7225 K. Arulaabaranam, S. Muthu, G. Mania, A.S. Ben Geoffrey, Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile, Heliyon, 7, e07061 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021011646
7226 Xiaomeng Zhao, Xingyu Li, Houfang Lu, et al., Predicting phase-splitting behaviors of an amine-organic solvent-water system for CO2 absorption: a new model developed by density functional theory and statistical and experimental methods, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721019756
7227 Rania Zaier, Masatoshi Kozaki, Sahbi Ayachi, Photovoltaic investigation of CPDT based small molecule for BHJ OSC devices, 2021 18th International Multi-Conference on Systems, Signals & Devices (SSD) https://ieeexplore.ieee.org/abstract/document/9429491
7228 Fan Zhang, Zhuang Wang, Martina G. Vijver, Willie J.G.M. Peijnenburg, Probing nano-QSAR to assess the interactions between carbon nanoparticles and a SARS-CoV-2 RNA fragment, Ecotoxicol. Environ., 219, 112357 (2021) https://www.sciencedirect.com/science/article/pii/S0147651321004681
7229 Yuanyuan Shen, Qing Zhao, Huiyuan Li, et al., Design and optimization of reactive dividing-wall extractive distillation process for dimethyl carbonate synthesis based on quantum chemistry and molecular dynamics calculation, Sep. Purif. Technol., 273, 118978 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621006882 (Multiwfn was not properly cited!)
7230 Mohamed A. Zayed, Mahmoud A Noamaan, Zahraa A.M Abo-Ayad, Computational Exploration of Spectroscopic and Hydrogen Bonding Analysis of Direct Orange 26 Dyein Combination with Experimental and TD-DFT Calculations, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-502073/v1_covered.pdf
7231 Zhenyuan Teng, Qitao Zhang, Hongbin Yang, et al., Atomically dispersed antimony on carbon nitride for the artificial photosynthesis of hydrogen peroxide, Nat. Catal., 4, 374 (2021) https://www.nature.com/articles/s41929-021-00605-1
7232 Ai-Lin Li, Nai-Xin Zhang, Qun-Yan Wu, et al., Theoretical Insights into the Actinide–Silicon Bonding Nature and Stability of a Series of Actinide Complexes with Different Oxidation States, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00196
7233 Yaru Zhao, Yuqing Xu, Peng Chen, et al., Structural and electronic properties of medium-sized beryllium doped magnesium BeMgn clusters and their anions, Results Phys. (2021) https://www.sciencedirect.com/science/article/pii/S2211379721004691
7234 Muhammad Hamid Butt, Syeda Huda Mehdi Zaidi, Nabeela, et al., Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study, Mol. Catal., 509, 111630 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121002479 (Multiwfn was not properly cited!)
7235 Li Cui, Shasha Li, Jin Kang, et al., A Novel Ion-pair Strategy for Efficient Separation of Lithium Isotopes Using Crown Ethers, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621006997
7236 Chunhong Zhao, Hui Lin, Aiting Shan, et al., Theoretical Study on the Noncovalent Interactions Involving Triplet Diphenylcarbene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-445417/v1/6f946e94-9000-4719-957c-c32c895e0608.pdf
7237 Ling-Yang Wang, Yuan-Yuan Niu, Ming-Yu Zhao, et al., Supramolecular self-assembly of amantadine hydrochloride with ferulic acid via dual optimization strategy establishes a precedent of synergistic antiviral drug-phenolic acid nutraceutical cocrystal, Analyst (2021) https://pubs.rsc.org/en/content/articlelanding/2021/an/d1an00478f/ (Multiwfn was not properly cited!)
7238 Xiaoxue Cheng, Ding Jiang, Zhen Xia, et al., The Catalytic Pyrolysis Mechanism of Cellulose On ZSM-5: Based On Py-GC/MS And Density Functional Theory, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-452161/v1/e9aa0820-27b2-4509-a558-903e211117c0.pdf (Multiwfn was not properly cited!)
7239 Aymard Didier Tamafo Fouegue, Hilaire Tedongmo, Rahman Abdoul Ntieche, Julius Numbonui Ghogomu, DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4245 (Multiwfn was not properly cited!)
7240 Yuan Xu, Ran Friedman, Wei Wu, Peifeng Su, Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods, J. Chem. Phys., 154, 194106 (2021) https://aip.scitation.org/doi/full/10.1063/5.0052060
7241 Yin-Juan Chen, Hong-Ying Zhuo, Yuan Pan, et al., Triazine COF-supported single-atom catalyst (Pd1/trzn-COF) for CO oxidation, Sci. China Mater. (2021) https://link.springer.com/article/10.1007/s40843-021-1662-8
7242 Zikai Liu, Zilin Meng, Jiaxuan Fan, et al., Use of 1-octyl-3-methylimidazole hexafluorophosphate modified magnetic hyperbranched polyamideamine as sorbent for the extraction of pyrethroid insecticides from tea infusion, J. Sep. Sci. (2021) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202100230
7243 Shucheng Qin, Lei Meng, Yongfang Li, Molecular Properties and Aggregation Behavior of Small-Molecule Acceptors Calculated by Molecular Simulation, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c01394
7244 Tianchen Fu, Chongguang Zhao, Yanan Zhu, et al., Towards the design of ideal electrochromic materials with low driving voltage based on phthalate derivatives, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001282
7245 Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan, Aihua Yuan, Xiufen Yan, Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom, ChemRxiv (2021) DOI: 10.26434/chemrxiv.14601168.v1
7246 Yuhan Jia, Xinlei Yu, Hanyu Zhang, et al., Tetrahedral Pt10– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane, J. Phys. Chem. Lett., 12, 5115 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c01178
7247 Ikram Jomaa, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021008632
7248 Chendong Zhang, Hangchen Li, Xinxin Guo, et al., Experimental and theoretical studies on the effect of Al(OH)3 on the fire-extinguishing performance of superfine ABC dry powder, Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0032591021004848
7249 Hongbin Zhan, Zhe Tang, Zixian Li, et al., The Influence of Intermolecular Hydrogen Bonds on Single Fluorescence Mechanism of 1-Hydroxy-11H-benzo [b]fluoren-11-one and 10-hydroxy-11H-benzo [b]fluoren-11-one, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521005709
7250 N. S. Rukk, R. S. Shamsiev, D. V. Albov, S. N. Mudretsova, Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies, Fine Chem. Technol., 16, 113 (2021) https://www.finechem-mirea.ru/jour/article/view/1696#
7251 Muhan Chen, Shunling Li, Guoting Luo, et al., Selective recovery of palladium and rhodium by combined extraction and photocatalytic reduction, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621007164
7252 Muraledharan Shyama, Senthilkumar Lakshmipathi, Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory, J. Mol. Model., 27, 180 (2021) https://link.springer.com/article/10.1007/s00894-021-04796-z (Multiwfn was not properly cited!)
7253 Ahlem Belkadi, Samir Kenouche, Nadjib Melkemi, et al., K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01796-w
7254 Levie Mweene, Govinda Prasad Khanal, Rudolph J. Kashinga, Experimental and theoretical investigation on the separation of chalcopyrite from biotite using xanthan gum as a selective depressant, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S138358662100722X
7255 Jinyun Zheng, Yanke Sun, Wenjie Li, et al., Effects of Comonomers on the Performance of Stable Phosphonate-Based Gel Terpolymer Electrolytes for Sodium-Ion Batteries with Ultralong Cycling Stability, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c06147
7256 Mahbobeh Naderi Namivandi, Avat (Arman) Taherpour, Mohammad Ghadermazi & Morteza Jamshidi, Theoretical study on cubane molecule and its reduced states (C8H8n; n = 0 and − 1 to − 4); a first principle DFT study, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02269-x
7257 Tengfei Huang, Lijuan Zhao, Xuelian Jiang, et al., Metal Oxo-Fluoride Molecules OnMF2 (M = Mn and Fe; n = 1–4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03806
7258 Rakiba Rohman, Rahul Kar, Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01794-y
7259 Mingxing Tian, Renyou Yu, Mengzhen Chen, Lei He, Fluorine-free, blue-emitting cationic iridium complexes with a phenyl-triazole type cyclometalating ligand: Synthesis, characterizations and their use for efficient organic light-emitting diodes, Dyes Pigments, 193, 109477 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821003430
7260 Yoan Hidalgo-Rosa, Karel Mena-Ulecia, Manuel A. Treto-Suárez, et al., Insights into the selective sensing mechanism of a luminescent Cd(II)-based MOF chemosensor toward NACs: roles of the host–guest interactions and PET processes, J. Mater. Sci. (2021) https://link.springer.com/article/10.1007/s10853-021-06196-3
7261 Songguo Xi, Qingyang Li, Yanfei Hu, et al., Probing the structural and electronic properties of divalent metal Mgn+1 and SrMgn (n=2-12) clusters and their anions, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac04aa/meta
7262 Yao-Dong Song, Qian-Ting Wang, Investigations of electronic and nonlinear optical properties of Superalkali adsorbed Biphenylene Based Sheets by first-principles calculations, Optik (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030402621005374
7263 Amlan Jyoti Kalita, Prem Prakash Sahu, Ritam Raj Borah, et al., Neutral All Metal Aromatic Half-Sandwich Complexes Between Alkaline Earth and Transition Metals: An Ab-initio Exploration, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-505446/v1/aa1c5c35-5302-40e2-94e7-408fe54ec7af.pdf (Multiwfn was not properly cited!)
7264 Yunhe Jin, Yuantong Shi, Wenquan Zhang, et al., Cationic Effect on Properties Related to Thermal Stability and Ignition Delay for Hypergolic Ionic Liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221012964
7265 Yi-Wei Fan, Xiang-Yu Kong, Li-Juan Zhao, et al., A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n=3–14) clusters, J. Chem. Phys., 154, 204302 (2021) https://aip.scitation.org/doi/full/10.1063/5.0053414
7266 Palwasha Khan, Tariq Mahmood, Khurshid Ayub, Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation, Opt. Laser Technol., 142, 107231 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0030399221003194
7267 Xin Jiang, Zhenming Zhang, Diqiang Luo, et al., Structural Stability and Thermodynamic Properties of(Y2O3)n(n=1-15) Clusters Based on Density Functional Theory, Authorea (2021) https://d197for5662m48.cloudfront.net/documents/publicationstatus/63683/preprint_pdf/f92739a64cb8eeb8c8e116534d1d81a2.pdf
7268 Xiaoqing Wu, Qifeng Hou, Jiabin Huang, et al., Exploring the OH-initiated reactions of styrene in the atmosphere and the role of Van der Waals complex, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521014764
7269 Angélica Salinas-Torres, Hugo Rojas, José J. Martínez, et al., Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide, Molbank, M1215 (2021) https://www.mdpi.com/1422-8599/2021/2/M1215 (Multiwfn was not properly cited!)
7270 Sylwia Pawle ̨dzio, Maura Malinska, Magdalena Woin ́ska, et al., Relativistic Hirshfeld atom refinement of an organo-gold(I) compound, IUCrJ (2021) https://journals.iucr.org/m/issues/2021/04/00/lt5037/lt5037.pdf
7271 Y. Sheena Mary, Y. Shyma Mary, K. S. Resmi, et al., Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies, J. Mol. Model., 27, 186 (2021) https://link.springer.com/article/10.1007/s00894-021-04800-6
7272 Tulsi R. Patel, Bishwajit Ganguly, Metal-free catalytic activation and borylation of the -sp2–H bond of 1-methyl pyrrole using adamantane-derived aminoborane frustrated Lewis pairs: A density functional theory study, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4250 (Multiwfn was not properly cited!)
7273 Congyi Peng, Lei Ma, Yiming He, et al., Theoretical Study on the Structure and Properties of AlnPn (n = 2~9) Clusters, Modern Physics, 11, 41, (2021) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=42466
7274 S. M. Turabdzhanov, A. G. Eshimbetov, A. A. Nabiev, L. S. Rakhimova, Problems of Visualization and 3d Modeling in Chemistry: Analysis of Electronodonor Properties and Spatial Complex-Forming Structure of the Obtained Sulfocationite, 11th World Conference “Intelligent System for Industrial Automation” (WCIS-2020) 262 https://link.springer.com/chapter/10.1007%2F978-3-030-68004-6_34
7275 Bingqing Sun, Tingyu Tao, Lei Liu, et al., Electron Transfer Facilitated by π–π Stacking during the Nitrobenzene Recognition Process of an MOF Sensor, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02942
7276 Xin Li, Qian Wang, Shujia Zhang, et al., C4N8O6:A Promising Ternary CNO-Compound With Good Detonation Performance And Low Sensitivity, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100065
7277 Chengxi Yang, Peng Li, Pan Wang, BaoTing Zhu, Mechanism of Reactivation of the Peroxidase Catalytic Activity of Human Cyclooxygenases by Reducing Cosubstrate Quercetin, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001121
7278 Chenggong Xu, Yanmei Zhou, Zhaoge Li, et al., Rational design of AIE-based fluorescent probes for hypochlorite detection in real water samples and live cell imaging, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421012073
7279 Abeer M. Alosaimi, Abdulrahman S. Aljehani, Mohamed M. Ibrahim, et al., Characterization of orthogonal hydrogen and halogen bonds in thiobarbituric acid complexes with halogen molecules (X = I2, Br2, and Cl2): Structural and spectroscopic study, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100101
7280 Zhang Zhang, Fang Yong, Lei Zhang, et al., High performance task-specific ionic liquid in uranium extraction endowed with negatively charged effect, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221013258
7281 Ying-Jin Wang, Gui-Lin Wang, Min-Min Guo, et al., The high-capacity hydrogen storage of B6Ca2 and B8Ca2 inverse sandwiches, Int. J. Hydrogen Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921016803
7282 Xueli Jia, Yonggang Yang, Hongsheng Zhai, et al., The mechanisms of a bifunctional fluorescent probe for detecting fluoride and sulfite based on excited-state intramolecular proton transfer and intramolecular charge transfer, Struct. Dyn., 8, 034103 (2021) https://aca.scitation.org/doi/full/10.1063/4.0000095
7283 Leonardo Anchique, Jackson J. Alcázar, Andrea Ramos-Hernandez, et al., Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study, Polymers, 13, 1620 (2021) https://www.mdpi.com/2073-4360/13/10/1620
7284 Mingxue Li, Jianfei Sun, Qiong Me, et al., Acetaminophen degradation by hydroxyl and organic radicals in the peracetic acid-based advanced oxidation processes: Theoretical calculation and toxicity assessment, J. Harzard. Mater., 416, 126250 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421012140
7285 Zidan Zhang, Jakub Krajniak, Venkat Ganesan, A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00025
7286 R. Kacimi, M. Raftani, T. Abram, et al., Theoretical design of D-π-A system New dyes candidate for DSSC application, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021012743
7287 André N.Petelski, Silvana C. Pamies, Gladis L.Sosa, How procyanidin C1 sticks to collagen: The role of proline rings, Biophys. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301462221001095
7288 Mengfan Wang, Sisi Liu, Haoqing Ji, et al., Salting-out effect promoting highly efficient ambient ammonia synthesis, Nat. Commun., 12, 3198 (2021) https://www.nature.com/articles/s41467-021-23360-0
7289 Michal Langer, Tomáš Hrivnák, Miroslav Medved’, Michal Otyepka, Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02243
7290 Yong-Xin Gu, Hong Zheng, Xiang Zhao, Theoretical Insight into Actinide Monometallofullerene Th@C74 with Four-Electron-Transfer Characteristics, Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301010421001695
7291 Ming-Hui Qi, Heng Li, Bin Zhu, et al., Cocrystals of Oxymatrine: Reducing Hygroscopicity and Affecting the Dissolution Rate, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00205
7292 Q.H.Zhang, B.S.Hou, Y.Y.Li, et al., Dextran derivatives as highly efficient green corrosion inhibitors for carbon steel in CO2-saturated oilfield produced water: Experimental and theoretical approaches, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721021057
7293 Huimin Guo, Xiaolin Ma, Zhiwen Lei, et al., Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01201k/
7294 Q.H. Zhang, B.S. Hou, Y.Y. Li, et al., Two amino acid derivatives as high efficient green inhibitors for the corrosion of carbon steel in CO2-saturated formation water, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010938X21003620
7295 Murugan Theetharappan, Mallanpillai Ananthakrishnan Neelakantan, A Water-Soluble Schiff Base Turn-on Fluorescent Chemosensor for the Detection of Al3+ and Zn2+ Ions at the Nanomolar Level: Application in Live-Cell Imaging, J. Fluoresc. (2021) https://link.springer.com/article/10.1007/s10895-021-02756-7
7296 Zhenxing Wang, Zhenhua Sun, Ying Shi, et al., Ion-Dipole Chemistry Drives Rapid Evolution of Li Ions Solvation Sheath in Low-Temperature Li Batteries, Adv. Energy Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202100935
7297 Jie Zhang, Yunjie Xiang, Shaohui Zheng, From Y6 to BTPT-4F: a theoretical insight into the influence of the individual change of fused-ring skeleton length or side alkyl chains on molecular arrangements and electron mobility, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01515j/
7298 Elena Yu. Tupikina, Valerii V. Karpov, Peter Tolstoy, On the influence of water molecules on the outer electronic shells of R–SeH, R–Se(–) and R–SeOH fragments in selenocysteine amino acid residue, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01345a/
7299 Zhilin Li, Yan Li, Zhiqiang Zhang, Theoretical study of the [3 + 4] annulation reaction of 2-bromoenals with malonates catalyzed by N-heterocyclic carbene, Mol. Catal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121002649
7300 J. Udayaseelan, M. Aravinthraj, F. Liakath Ali Khan, C.P. Devipriya, The non-covalent interaction studies of o-nitrophenol and methyl acetate in benzene: By ultrasonics, FTIR and DFT methods, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785321040207
7301 Faheem Abbas, Tayyaba Nasir, Muhammad Awais Ahmad, et al., TD-DFT study of small organic molecules based on Boron subphthalocyanines by modifying axial substituents for organic photovoltaics, Int. J. Sci. Res. Pub. (2021) http://www.ijsrp.org/research-paper-0321.php?rp=P11111102
7302 Yuto Fukasawa, Masashi Kaneko, Satoru Nakashima, Density functional study on Am(III)/Eu(III) selectivity using crown ether type ligands, J. Radioanal. Nucl. Chem. (2021) https://link.springer.com/article/10.1007/s10967-021-07685-0
7303 Stanisław Wacławek, Daniele Silvestri, Vinod V.T. Padil, et al., Selective spectrophotometric determination of peroxydisulfate based on a by-product formation, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521007838
7304 Fenfen Ma, Xiaoyan Zheng, Ze-Sheng Li, Sequence-Selective Recognition of Cationic Amphipathic Tripeptides with Similar Structures in Aqueous Solution by Cucurbit[7]uril, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01326b/
7305 Anqi Lv, Ze Yu, Yufeng Mao, et al., Molecular conformation dependence of phosphorescence lifetime in organic aggregates, Dyes Pigments, 193, 109520 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821003867
7306 Lihong Jia, Shihao Zhang, Wenchao Yang, et al., Insights into Intermolecular Interactions of Spironolactone Solvates, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01654
7307 S. Anitha, S. Krishnan, K. Senthilkumar, V. Sasirekha, A Comparative investigation on the scavenging of 2, 2-diphenyl-1-picrylhydrazyl radical by the natural antioxidants (+) catechin and (-) epicatechin, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021009388
7308 Yachao Wang, Xiaoran Lin, Mei Wang, Effect of an electric field on the molecular properties of tributyrin, tricaproin and tricaprylin: a theoretical study, J. Korean Phys. Chem. (2021) https://link.springer.com/article/10.1007/s40042-021-00208-w
7309 Shuai Shao, Gaobo Wang, Zhimin Gong, et al., Insights into the role of hydroxyl group on carboxyl-modified MWCNTs in accelerating atenolol removal by Fe(III)/H2O2 system, Chem. Eng. J., 425, 130581 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721021677
7310 A. Gokila, S. Ayyappan, Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl) glycine) – a combined hf and density functional study, Digest Journal of Nanomaterials & Biostructures (DJNB), 16, 535 (2021) https://www.chalcogen.ro/index.php/journals/digest-journal-of-nanomaterials-and-biostructures?id=540amp;catid=8
7311 Полозков Роман Григорьевич, КОЛЛЕКТИВНЫЕ ЯВЛЕНИЯ В КЛАСТЕРНЫХ И ПЛАНАРНЫХНИЗКОРАЗМЕРНЫХ (PHENOMENA IN CLUSTER AND PLANAR LOW-SIZE NANOSTRUCTURES), PhD dissertation (2021) https://disser.herzen.spb.ru/Preview/Vlojenia/000000673_Avtoreferat.pdf
7312 Yanyun Zhao, Xueli Cheng, Nie Kun, et al., Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001870
7313 Queen S.Obu, Hitler Louis, Joseph O.Odey, et al., Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent., J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010139
7314 Ramin Ansari, Wenhao Shao, Seong-Jun Yoon, et al., Charge Transfer as the Key Parameter Affecting the Color Purity of Thermally Activated Delayed Fluorescence Emitters, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c02943
7315 Wuke Qiu, Shaohui Zheng, Effects of functionalization of Y6 end-groups with electron-withdrawing groups on the photovoltaic properties at the donor-acceptor interfaces of PM6/Y6 OSCs: A theoretical insight, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1566119921001725
7316 Rongbao Liao, Hong Wei, Qijuan Xiong, et al., Crystal Structure and Optical Property of a Cadmium(II) Complex Based on Triphenylamine Derivative—Theoretical and Experimental Investigation, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003872
7317 Guanzhao Wen, Xianshao Zou, Rong Hu, et al., Ground- and excited-state characteristics in photovoltaic polymer N2200, RSC Adv. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01474a
7318 Woojin Go, Dongyoung Lee, Yongwon Seo, Synergistic inhibition effects of hydrophilic monomeric substances on CH4 hydrate as revealed by experimental and computational approaches, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721023792
7319 Rushie Mae Cedeno, Ruel Cedeno, Maebienne Anjelica Gapol, et al., Bandgap Modulation in Zr-Based Metal–Organic Frameworks by Mixed-Linker Approach, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00792
7320 Feixiang Ji, Xiaoying Zhao, Yurong Guo, et al., Excited state trans-cis photoisomerization via non-adiabatic dynamics of novel UVB protective sunscreens, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003318
7321 G. Jeyanthi, C. Gnana Sambandam, Spectral profiling, Structural, Molecular Docking and ELF Elucidation of Bioactive a Molecule Benzoguanamine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010127
7322 Adebayo Adeniyi, Marilé Landman, Jeanet Conradie, Mo Fischer Carbene Complexes: A DFT Study on the Prediction of Redox Potentials, J. Electrochem. Soc. (2021) https://iopscience.iop.org/article/10.1149/1945-7111/ac0a28/meta
7323 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating the mechanism and origins of selectivity on catalyst-dependent cyclization reactions to form polycyclic indolines from a theoretical study, RSC Adv., 11, 20622 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01632f
7324 Bowei Wu, Nathan A. Seifert, Sönke Oswald, et al., Rotational Spectrum and Molecular Structures of the Binary Aggregates of 1,1,1,3,3,3-Hexafluoro-2-propanol with Ne and Ar, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03757
7325 Xing Laing, Yonghui Huo, Jun Yan, et al., Development of a highly selective fluorescent probe for the rapid detection of HClO in living cells and zebrafish, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj00891a/
7326 Ahmed Hassen Shntaif, Zahraa M. Rashi, Zaid H. Al-Sawaff, Fatma Kandemirli, Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles, Russ. J. Bioorg. Chem., 47, 777 (2021) https://link.springer.com/article/10.1134/S106816202103016X (Multiwfn was not properly cited!)
7327 Zhuocheng Liangsu, Guoxun Ji, Xinli Sun, et al., Theoretical study on mechanism of silicon heteroatoms to improve the complexation ability of crown ethers to lithium ions. CIESC Journal, 72, 3149 (2021) http://www.hgxb.com.cn/CN/10.11949/0438-1157.20210027
7328 Pradyumna Mazumdar, Diganta Choudhury, Gargi Borgohain, A DFT and molecular dynamics simulation study of single-walled carbon nanotube as a drug delivery system for few model nitrogen mustard drugs, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010103 (Multiwfn was not properly cited!)
7329 Qi Liu, Xinyue Xie, Mancheng Tang, et al., One-Pot Asymmetric Synthesis of an Aminodiol Intermediate of Florfenicol Using Engineered Transketolase and Transaminase, ACS Catal., 11, 7477 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c01229 (Multiwfn was not properly cited!)
7330 Naoki Ando, Takuya Yamada, Hiroki Narita, et al., Boron-Doped Polycyclic π-Electron Systems with an Antiaromatic Borole Substructure That Forms Photoresponsive B–P Lewis Adducts, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c04251
7331 Tian Lu, Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP), ChemRxiv (2021) https://chemrxiv.org/articles/preprint/Two_Simple_and_Reliable_Metrics_of_Molecular_Planarity_Molecular_Planarity_Parameter_MPP_and_Span_of_Deviation_from_Plane_SDP_/14740344/1
7332 Mahesha, K. J. Pampa, C. S. Karthik, et al., Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies, CrystEngComm (2021) https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00304f/
7333 D. Gajalakshmi, V. Tamilmani, M. Jaccob, A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method, Theor. Chem. Acc., 140, 81 (2021) https://link.springer.com/article/10.1007/s00214-021-02760-x
7334 Qingqing Zhang, Yang Liu, Xueli Jia, et al., Fluorescence turn off-on mechanism of selective chemosensor for hydrogen sulfide: A theoretical perspective, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014033
7335 Chunlan Li, Wensheng Liu, Tao Luo, et al., Effect of formic-acid-to-acetic-acid ratio on the structure and spinnability of aqueous aluminium sol of alumina fibre, Ceram. Int. (2021) https://www.sciencedirect.com/science/article/pii/S0272884221017363
7336 Xiaoting Wang, Yuchun Li, Hui Wang, et al., Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S), Theor. Chem. Acc, 140, 80 (2021) https://link.springer.com/article/10.1007/s00214-021-02790-5
7337 Rongli Wei, Yongli Wang, Na Wang, et al., Cocrystallization Enabling Photoinduced Rotation of an Azopyridine Crystal, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00254
7338 Rui Li, Xue-Rui You, Jin-Chang Guo, Hua-Jin Zhai, Concentric Inner 2π/6σ and Outer 10π/14σ Aromaticity Underlies the Dynamic Structural Fluxionality of Planar B19– Wankel Motor Cluster, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02764
7339 Tingting Ben, Ping Wu, Hui Zou, Yilun Chen, Characterization of nitrite degradation by polyphenols in sea buckthorn (Hippophaë rhamnoides L.) by density function theory calculations, LWT, 148, 111884 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0023643821010379
7340 Yang Yu, Yunyun Chen, Density Prediction of Ionic Liquids at Different Temperatures Using the Average Free Volume Model, ACS Omega, 6, 14869 (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00547
7341 Haydar A. Mohammad-Salim, A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate, Theor. Chem. Acc., 140, 83 (2021) https://link.springer.com/article/10.1007/s00214-021-02789-y
7342 Y. Liang, J.-T. Wang, L. Song, D.-Q. Dai, et al., Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP2S-containing cuprous complexes, Acta Cryst., C77 (2021) https://scripts.iucr.org/cgi-bin/paper?zo3011
7343 Xiaotian Zhao, Wanqiu Huang, Shibo Lin, et al., Density Functional Theory Guide for an Allyl Monomer Polymerization Mechanism: Photoinduced Radical-Mediated [3 + 2] Cyclization, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00165
7344 Patrycja Makoś-Chełstowska, Renáta Chromá, Vasil Andruch, Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014008
7345 Le Yang, Xiaojiao Gu, Bo Li, et al., Small Amount Makes a Big Difference: Critical (n – 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00606
7346 Tanlong Xue, Yang Li, Xin Li, Benzylidene ketones as visible light radical photoinitiator: the effects of electron-donating group and co-initiator, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002665
7347 Yuan-Yuan Niu, Ling-Yang Wang, Yue-Ming Yu, et al., Molecular adduct of amantadine ferulate presents a pathway for slowing in vitro/vivo releases and raising synergistic antiviral effects via dual optimization salification strategy, CrystEngComm (2021) https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00382h/
7348 Shang Wang, Yan Xu. Xiao-Wei Yu, Micro-Aqueous Organic System: A Neglected Model in Computational Lipase Design? Biomolecules, 11, 848 (2021) https://www.mdpi.com/2218-273X/11/6/848/htm
7349 Yaqiang Li, Lijuan Liu, Qifeng Wei, et al., Highly selective separation of acetic acid and hydrochloric acid by alkylamide based on double hydrogen bond coupling mechanism, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008200
7350 A. Syaahiran, Chee Ming Lim, Muhammad Raziq Rahimi Kooh, et al., A Theoretical Insight of Cr Dopant in Tungsten Oxide for Gas Sensor Application, Mater. Today Commun., 28, 102508 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821005006
7351 Minshu Cui, Kangping Cui, Xueyan Liu, Insights into the photocatalytic peroxymonosulfate activation over defective boron-doped carbon nitride for efficient pollutants degradation, J. Hazard. Mater., 418, 126338 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421013029
7352 Wenjun Wang, Xuesong Xu, Zijiang Yang, Photoinduced charge transfer in one-photon and two-photon absorption of C2N: Effects of edge-modified with oxygenated groups, Chem. Phys. Lett., 778, 138810 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421004930
7353 Hajar Atmani, Sofia Zazouli, Fatima Ezzahra Bakkardouch, et al., Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study, Comput. Theor. Chem., 1202, 113322 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001808
7354 Rong Yang, Yang Xiao, Xue-bing Tao, et al., Insights into complexation and enantioselectivity of uranyl-2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione with R/S-organophosphorus pesticides, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6331
7355 Yan-Xia Han, Chao Kong, Li-jie Hou, Pen-Ji Yan, Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory, Theor. Chem. Acc., 140, 76 (2021) https://link.springer.com/article/10.1007/s00214-021-02785-2
7356 Shuchang Luo, Wenhai Xiao, Xiaoyuan Sun, Pengfei Zheng, Regulation mechanism of the solvent coligands on the magnetic properties of azido-Cu(II) complexes by mixed carboxylate/alkanols ligands: A theoretical exploration, Polyhedron, 205, 115312 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721002941
7357 Pan-Pan Zhou, Da-Gang Zhou, Mechanisms of Diels-Alder reactions between pyridines and dienophiles: A DFT investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4254
7358 Dolores García-Toral, Raúl Mendoza Báez, Jonatan I. Sánchez S, et al., Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study, ACS Omega, 6, 14824 (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c00413
7359 Yi-Feng Chen, Sheng Su, Chun-Xi Zhang, Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere, Fuel, 302, 121105 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121009844
7360 Rinnu Sara Saji, Johanan Christian Prasana, S. Muthu, Jacob George, Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS)analysis, natural bonding orbitals and molecular docking studies on2-bromo-6-methoxynaphthalene: A potential anti-cancer drug, Heliyon, 7, e07213 (2021) https://www.cell.com/heliyon/fulltext/S2405-8440(21)01316-5
7361 Gaber A. M. Mersal, Mohamed M. Ibrahim, Mohammed A. Amin, et al., Facile Charge Transfer between Barbituric Acid and Chloranilic Acid over g-C3N4: Synthesis, Characterization and DFT Study, Crystals, 11, 636 (2021) https://www.mdpi.com/2073-4352/11/6/636/htm
7362 Yanbo Pei, Menglin Li, Wei Li, et al., Cr(VI) removal by cellulose-based composite adsorbent with a double-network structure, Colloid. Surf. A, 625, 126963 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721008323
7363 Ranita Pal, Pratim Chattaraj, Possible Effect of Fluxionality of a Cavitand on its Catalytic Activity through Confinement, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01826d/
7364 Jiaqi Hu, Fumin Wang, Yongwang Li, et al., Enhanced catalytic performance of oxidized Ru supported on N-doped mesoporous carbon for acetylene hydrochlorination, Appl. Catal. A, 623, 118236 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926860X21002507
7365 Guocai Tian, Kaitao Yuan, Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel, J. Mol. Model., 27, 195 (2021) https://link.springer.com/article/10.1007/s00894-021-04794-1 (Multiwfn was not properly cited!)
7366 Xiao Yang, Pengcheng Zhao, Zhonggui Xie, et al., Selective determination of epinephrine using electrochemical sensor based on ordered mesoporous carbon / nickel oxide nanocomposite, Talanta, 233, 122545 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0039914021004665
7367 Haoshen Ma, Jiaxiang Liu, Haiming Hua, et al., Facile Fabrication of Functionalized Separators for Lithium-Ion Batteries with Ionic Conduction Path Modifications via the γ-Ray Co-irradiation Grafting Process, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c06460
7368 Qing Yang Li, Song Guo Xi, Yan Fei Hu, et al., Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters, Comput. Mater. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927025621003323
7369 Jinfeng Zhao, Zijing Li, Bing Jin, Uncovering photo-induced hydrogen bonding interaction and proton transfer mechanism for the novel salicylaldehyde azine derivative with para-position electrophilic cyano group, J. Lumin., 238, 118231 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321003471
7370 Na Hou, Ran Feng, Xiao Hui Fang, et al., Tuning electronic and nonlinear optical properties of black phosphorus quantum dots through introducing electron-donating/withdrawing molecules (TTF/TCNQ), New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01901e/
7371 Lihan Zhu, Hui Yang, Ming Wah Wong, Asymmetric Nucleophilic Allylation of α-Chloro Glycinate via Squaramide Anion-Abstraction Catalysis: SN1 or SN2 Mechanism, or Both? J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00839
7372 Jordan Lapp, Steve Scheiner, Proximity Effects of Substituents on Halogen Bond Strength, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03817
7373 Hua Qiang, Fengyun Wang, Mingzhu Xia, et al., The removal of benzothiazole by combined inorgano-organo-montmorillonite modified with hydroxyl iron pillar and cationic panthenol intercalation: experimental study and Multiwfn wavefunction analysis, Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721008943
7374 Yanru Zhang, Mingzhu Xia, Fengyun Wang, Jianzhe Ma, Experimental and theoretical study on the adsorption mechanism of Amino trimethylphosphate (ATMP) functionalized hydroxyapatite on Pb (II) and Cd (II), Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721008980
7375 Zhuang-Zhuang Chen, Yun-Hu Deng, Ting Zhang, et al., A novel bifunctional-group salamo-like multi-purpose dye probe based on ESIPT and RAHB effect: Distinction of cyanide and hydrazine through optical signal differential protocol, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521006612 (Multiwfn was not properly cited!)
7376 Li-Juan Yu, Michelle L. Coote, Electrostatic Switching of Stereoselectivity in Aldol Reactions, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01032
7377 Chandini KM, Fares Hezam Al-Ostoot, Eman E. Shehata, Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, 3D energy frameworks studies of Schiff base derivative 2,2′-((1Z,1′Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010437
7378 José G. Parra, Peter Iza, Computational Theoretical study of reaction path of the unimolecular decomposition of malonic acid in the gas phase using the neb method, LatinXChem (2020) https://www.morressier.com/article/computational-theoretical-study-reaction-path-unimolecular-decomposition-malonic-acid-gas-phase-using-neb-method/5f6c5f439b74b699bf390c31
7379 Maksym Fizer, Oksana Fizer, Theoretical study on charge distribution in cetylpyridinium cationic surfactant, J. Mol. Model., 27, 203 (2021) https://link.springer.com/article/10.1007/s00894-021-04820-2
7380 Ofelia Hernández-Negrete, Rogerio R. Sotelo-Mundo, Hilda E. Esparza-Ponce, Javier Hernández-Paredes, Molecular structure, covalent and non-covalent interactions of an oxaborol derivative (L-PRO2F3PBA): FTIR, X-ray diffraction and QTAIM approach, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010449
7381 Mariya Petrovna Sandu, Mikhail Andreevich Kovtunov, Vladimir S. Baturin, Irina Kurzina, Artem R. Oganov, Influence of Pd:Bi ratio on Pd-Bi/Al2O3 catalysts: structure, surface and activity in glucose oxidation, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01305j
7382 Fan Liu, Yao Shen, Li Shen, et al., Sustainable Ionic Liquid Organic Solution with Efficient Recyclability and Low Regeneration Energy Consumption for CO2 Capture, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008339
7383 Huibing Liu, Xinchen Xu, Haoxiang Xu, et al., Dual active site tandem catalysis of metal hydroxyl oxides and single atoms for boosting oxygen evolution reaction, Appl. Catal. B, 297, 120451 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321005774
7384 Ying Zhang, Zhao Zheng, Yitao Si, et al., Structural, Electronic, and Nonlinear Optical Properties of C66H4 and C70Cl6 Encapsulating Li and F Atoms, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c02364
7385 Yuanchao Li, Wenyuan Zhang, Xin Li, Yanling Xu, Boosting the photoelectric conversion efficiency of DSSCs through graphene quantum dots: Insights from theoretical study, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qm/d1qm00580d
7386 Xueyu Wang, Yaoyao Wei, Heng Zhang, et al., Understanding the properties of methyl vinyl ketone and methacrolein at the air-water interface: Adsorption, heterogeneous reaction and environmental impact analysis, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521016556
7387 Ambika Chopra, Aysha Fatima, Sanjay Kumar Srivastava, et al., N-[4-(phenyl telluro) butyl] phthalimide: Synthesis, spectral characterization, DFT studies and its complexes with mercury salts, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010358
7388 Payam Kalhor, Ommolbanin Yarivand, Kumars Seifpanahi-Shabani, Quantum chemical calculations on dissolution of dimethylformamide in ethaline, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001376
7389 Narissa Kanlayakan, Nawee Kungwan, Molecular Design of Amino-type Hydrogen-Bonding Molecules for Excited-State Intramolecular Proton Transfer (ESIPT)-based Fluorescent Probe using TD-DFT Approach, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj01277k
7390 Qing Sun, Shuai Wang, Xin Ma, Hong Zhong, Desulfurization in high-sulfur bauxite with a novel thioether-containing hydroxamic acid: Flotation behavior and separation mechanism, Sep. Purif. Technol., 275, 119147 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008571
7391 Sergey Ketkov, Elena Rychagova, Ralf Kather, Jens Beckmann, Pnictogen effects on the electronic interactions in the Lewis pair complexes Ph3EB(C6F5)3 (E = P, As, Sb), J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21002655
7392 Hong_yi Pan, Zelin Wang, Siming Nie, et al., Novel Green Three-Constituent Natural Deep Eutectic Solvent Enhances Biomass Extraction from Acanthopanax senticosus and the Extraction Mechanism, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c02116
7393 Xiangxiang Meng, Min Wang, Changwei Hu, Zhishan Su, Asymmetric [2 + 2] cycloaddition of isatin with ketene catalyzed by N, N'-dioxide-Sc(III) complex: Mechanism and selectivity, Mol. Catal., 510, 111657 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121002741
7394 Sandhya Savita, Aysha Fatima, Km.Garima, et al., Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010620
7395 Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin, Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease, Supercomputing Frontiers and Innovations (2020) https://superfri.susu.ru/superfri/article/view/327
7396 Moses M. Edim, Hitler Louis, Emmanuel A. Bisong, et al., Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane, Phys. Sci. Rev. (2021) https://www.degruyter.com/document/doi/10.1515/psr-2020-0138/html
7397 Rui Li, Jiahao Liu, Xu Zheng, Qing Peng, Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors, Curr. Appl. Phys., 29, 59 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1567173921001541
7398 Utsav Garg, Yasser Azim, Mahboob Alam, In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt, RSC Adv., 11, 21463 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra01714d
7399 Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, et al., Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids, Phys. Sci. Rev. (2021) https://www.degruyter.com/document/doi/10.1515/psr-2020-0137/html (Multiwfn was not properly cited!)
7400 Sanhita V.Patil, Shridhar P.Gejji, Vrashali S.Kalyani, Dipalee D.Malkhede, Hydroxycoumarin encapsulated sulfonatothiacalix[4]arene: 1H NMR, Steady state Fluorescence and Theory, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014847
7401 Lan Yi, Jie Feng, Mario Gauthier, Wen-Ying Li, Effect of the addition of deep eutectic solvent to the anthracene separation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221014860
7402 Mengyao Tang, Qiaonan Zhu, Pengfei Hu, et al., Ultrafast Rechargeable Aqueous Zinc-Ion Batteries Based on Stable Radical Chemistry, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102011
7403 Arumugam Vignesh, Qiuyue Zhang, Abbas Ahmad Khan, et al., Exploring an aggregation induced emission behaviour of neutral iridium complexes consisting of salicylaldimine ligand with dibenzosuberane core, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21002758
7404 Ze-Lin Zhu, Ji-Hua Tan, Wen-Cheng Chen, et al., High Performance NIR OLEDs with Low Efficiency Roll-Off by Leveraging Os(II) Phosphors and Exciplex Co-Host, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102787
7405 Zisheng Zhang, Yang-Gang Wang, Molecular Design of Dispersed Nickel Phthalocyanine@Nanocarbon Hybrid Catalyst for Active and Stable Electroreduction of CO2, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02508
7406 Meenakshi Bhatia, Ashwani Kumar, Vikas Kumar, Sunita Devi, Development of Ketoprofen-p-Aminobenzoic Acid Co-Crystal: Formulation, Characterization, Optimization and Evaluation, ResearchSquare (2021) https://www.researchsquare.com/article/rs-596789/v1
7407 Labanya Bhattacharya, Gautomi Gogoi, Sagar Sharma, Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application: A DFT study, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821005468
7408 Beibei Lu, Yiyang Bo, Mingjie Yi, et al., Enhancing the Solubility and Transdermal Delivery of Drugs Using Ionic Liquid-In-Oil Microemulsions, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102794
7409 Yanhui Yang, Jienan Pan, Quanlin Hou, et al., Stress degradation mechanism of coal macromolecular structure: Insights from molecular dynamics simulation and quantum chemistry calculations, Fuel, 303, 121258 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121011376
7410 Mikhail A. Bondarenko, Alexander S. Novikov, Taisiya S. Sukhikh, et al., Mono- and binuclear Cu (II) 3,5-diiodosalicylates: structures and features of non-covalent interactions in crystalline state, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010747
7411 Lijing Gong, Cheng Ma, Jian Zhang, et al., Optical and NLO properties of zigzag carbon nanobelt compounds, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010681
7412 Oksana Fizer, Maksym Fizer, Vasyl Sidey, Quantum chemical insight on the uranyl benzoates association with cetylpyridinium, J. Radioanal. Nuc. Chem. (2021) https://link.springer.com/article/10.1007/s10967-021-07843-4
7413 Jianyu Zhu, Qiang Li, Xuezhi Yu, et al., Synthesis of hapten, production of monoclonal antibody, and development of immunoassay for ribavirin detection in chicken, Food Sci. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1111/1750-3841.15789 (Multiwfn was not properly cited!)
7414 Peng-Bo Jin, Qian-Cheng Luo, Yuan-Qi Zhai, et al., A Study of Cation-Dependent Inverse Hydrogen Bonds and Magnetic Exchange-Couplings in Lanthanacarborane Complexes, iScience (2021) https://doi.org/10.1016/j.isci.2021.102760
7415 Shideng Yuan, Hua Zhang, Yuxi Wang, et al., Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations, Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S092777572100933X
7416 Liangjie Wang, Juan Li, Luyao Cheng, et al., Application of hard and soft acid base theory to uncover the destructiveness of Lewis bases to UiO-66 type metal organic frameworks in aqueous solutions, J. Mater. Chem. A (2021) https://pubs.rsc.org/en/content/articlelanding/2021/ta/d1ta02169a
7417 An-jiang Tang, Qi-shan Huan, Shi-yun Tang, et al., Chemical structure stabilities of a SixFy (x ≤ 6, y ≤ 12) series, RSC Adv., 11, 21832 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra03526f
7418 Seema Shukla, Anubha Srivastava, Poonam Tandon, et al., Structural properties of a novel heterocyclic chalcones derivative, (E)-3-(5-methyl furan-2-yl)-1-phenyl prop-2-en-1-one: a spectroscopic and DFT perception, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011054
7419 Mahdi Abbasi, Ebrahim Nemati-Kande, Enhancing the reactivity of carbon-nanotube for carbon monoxide detection by mono- and co-doping of boron and nitrogen heteroatoms: A DFT and TD-DFT study, J. Phys. Chem. Solids, 158, 110230 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721002961
7420 Ke Niu, Feng Yang, Théophile Gaudin, et al., Theoretical Study of Effects of Solvents, Ligands, and Anions on Separation of Trivalent Lanthanides and Actinides, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00657
7421 Qi Sun, Ning Ding, Chaofeng Zhao, et al., Positional isomerism for strengthening intermolecular interactions: Toward monocyclic nitramino oxadiazoles with enhanced densities and energies, Chem. Eng. J., 427, 130912 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721024967
7422 Tarun Chaudhary, Manoj Kumar Chaudhary, Bhawani Datt Joshi, Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach, J. Inst. Sci. Technol. (2021) https://doi.org/10.3126/jist.v26i1.37828
7423 G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, H. MarshanRobert, Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile, Spectrosc. Lett. (2021) https://www.tandfonline.com/doi/full/10.1080/00387010.2021.1932964
7424 Manjusha Prabakaran, Johanan Christian Prasana, Molecular docking studies, natural bond orbital, charge transfer excitation, NLO, ELF, LOL, and drug likeness analysis on Cefixime: a potential anti-bacterial effective, Science Academique (2021) https://scienceacademique.com/molecular-docking-studies-natural-bond-orbital-charge-transfer-excitation-nlo-elf-lol-and-drug-likeness-analysis-on-cefixime-a-potential-anti-bacterial-effective/
7425 Agung B. Pambudi, Arif Priyangga, Djoko Hartanto, Lukman Atmaja, Intramolecular hydrogen bond and vibrational spectroscopic study of cellulose oligosaccharide using density functional theory, AIP Conf. Proceed., 2349, 020046 (2021) https://doi.org/10.1063/5.0054693
7426 Chunyuan Bai, Hongfei Li, Zun Xie, et al., Au12@Au30: Core-Shell Molecule Constituted of an Icosahedron and an Icosidodecahedron, Arxiv (2021) https://arxiv.org/pdf/2106.11550.pdf
7427 Gaber M.Mersal, I.S.Yahia, Hamdy S.El-Sheshtawy, Lone pair Halogen (X2)…π Interactions Stabilizes Molecular Halogens (X2=I2, Br2, Cl2, and F2) on Reduced Graphene Oxide surface: Structural, Solvent Effect and optical properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010954
7428 Lingfeng He, Xinzhu Wang, Shuohao Li, et al., Role of Graphite Felt Electrode and Electron Delocalization of Cinnamate Ester in Electrochemical Hydrogenation Reaction, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02850
7429 Tabish Jadoon, Faizan Ullah, Tariq Mahmood, Khurshid Ayub, Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations, Mater. Sci. Semicond. Proc., 134, 106023 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1369800121003693
7430 Hong-Lei Xu, Nikolay V. Tkachenko, Alvaro Muñoz-Castro, et al., [Sn8]6−-Bridged Mixed-Valence ZnI/ZnII in {[K2ZnSn8(ZnMes)]2}4− Inverse Sandwich-Type Cluster Supported by a ZnI−ZnI Bond, Angew. Chem. Int. Ed. (2021) https://onlinelibrary-wiley-com.6wv.top/doi/10.1002/anie.202102578 (Multiwfn was not properly cited!)
7431 Rahul Suresh, V S Anithaa, R Shankar, Vijayakumar Subramaniam, A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons, J. Mol. Model., 27, 209 (2021) https://link.springer.com/article/10.1007/s00894-021-04821-1
7432 Yanfei Yan, Xu Zhou, Sirui Feng, et al., Direct Current Electricity Generation from Dynamic Polarized Water–Semiconductor Interface, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02078
7433 Zhendong Li, Yunlin Liu, Xiaomeng Li, et al., Theoretical Investigation of the Nature of π(B≡B)•••M Interaction in Coinage Metal π-Diborene Complexes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj02744a
7434 Evgenii Titov, On the low-lying electronically excited states of azobenzene dimers: Transition density matrix analysis, Preprints (2021) https://doi.org/10.20944/preprints202106.0498.v1
7435 Manjunatha B, Yadav D. Bodke, Sandeep kumar Jain R, Lohith T.N, Sridhar, Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies, J. Mol. Struct., 1244, 130933 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021010656
7436 Xiumin Liu, Yutai Qi, Shenhan Pu, et al., Sensing mechanism of a new fluorescent probe for hydrogen sulfide: photoinduced electron transfer and invalidity of excited-state intramolecular proton transfer, RSC Adv., 11, 22214 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra02511b
7437 Alexey S.Kubasov, Evgeniy S. Turishev, Ivan V. Novikov, et al., Theoretical and experimental comparison of the reactivity of the closo-decaborate and closo-dodecaborate anions and their mono-S-substituted derivatives, Polyhedron (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721003296
7438 Xiaoli Qin, Jinfeng Zhong, Yonghua Wang, A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids, J. Biotechnol., 337, 24 (2021) https://www.sciencedirect.com/science/article/abs/pii/S016816562100184X
7439 Fizer M.M., Fizer O.I., Slivka M.V., Kryvoviaz A.O., Sidey V.I., THEORETICAL INVESTIGATION OF CHARGE TRASFER EFFECT IN 3-METHYLTHIO-4-PHENYL-5-PHENYLAMINO-1,2,4-TRIAZOL-1-IUM HEXABROMOTELLURATE, Sci. Bull. Uzhh. Univ. Ser. Chem., 45, 65 (2021) http://visnyk-khim.uzhnu.edu.ua/article/view/235755
7440 Haijie Ben, Yong Liu, Xiao Liu, et al., Diffusion-Controlled Z-Scheme-Steered Charge Separation across PDI/BiOI Heterointerface for Ultraviolet, Visible, and Infrared Light-Driven Photocatalysis, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202102315
7441 Hitler Louis, Obieze C. Enudi, Joseph O. Odey, et al., Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite), SN Appl. Sci., 3, 712 (2021) https://link.springer.com/article/10.1007/s42452-021-04688-0
7442 M. A. Bondarenko, A. S. Novikov, S. A. Adonin, Mononuclear Zn(II) 3,5-Diiodosalicylate Complex with 3-Chloropyridine: Synthesis and Features of Non-Covalent Interactions in the Solid State, Russ. J. Inorg. Chem., 66, 814 (2021) https://link.springer.com/article/10.1134/S0036023621060061
7443 Yan Cao, Afrasyab Khan, Elham Tazikeh-Lemeski, et al., Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221015695 (Multiwfn was not properly cited!)
7444 Su Xue, Jipeng Xu, You Han, et al., Solvent−Antisolvent Competitive Interactions Mediate Imidacloprid Polymorphs in Antisolvent Crystallization, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/10.1021/acs.cgd.1c00070
7445 Zongyao Zhou, Dong Guo, Digambar B. Shinde, et al., Precise Sub-Angstrom Ion Separation Using Conjugated Microporous Polymer Membranes, ACS Nano (2021) https://pubs.acs.org/doi/full/10.1021/acsnano.1c03194 (Multiwfn was not properly cited!)
7446 Xiang Chen, Nan Yao, Bo-Shen Zeng, Qiang Zhang, Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes, Fund. Res. (2021) https://www.sciencedirect.com/science/article/pii/S2667325821001011
7447 Huta Raj Banjade, Deepika, Santanab Giri, et al., Role of Size and Composition on the Design of Superalkalis, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02817
7448 Ramesh Kheirabadi, Mohammad Vakili, Computational modeling in enhanced CO2 and C2H2 capture on chalcogen atom (Se, Te)-decorated graphene: structural and mechanistic aspects, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02318-5
7449 Min Shao, Muhan Chen, Mei Fan, et al., Microemulsion system constructed with a new cyano-functionalized ionic liquid for the extraction of Pd(II) and preparation of palladium nanoparticles, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009084
7450 Wenjie Fu, Guang-Jie Xia, Yixiang Zhang, et al., Using General Computational Chemistry Strategy to Unravel the Reactivity of Emerging Pollutants: an Example of Sulfonamide Chlorination, Water Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0043135421005893
7451 Tao Zhang, Jianchao Xi, Shuilai Qiu, et al., Facilely Produced Highly Adhered, Low Thermal Conductivity and Non-combustible Coatings for Fire Safety, J. Coll. Interf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021979721010067
7452 Zhixing Wu, Sensen Shi, Guoxiong Zhan, et al., Ionic liquid screening for dichloromethane absorption by multi-scale simulations, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621008972
7453 Charles Immanuel David, Gunasekaran Prabakaran, Kaveri Sundaram, et al., Rhodanine-based fluorometric sequential monitoring of silver (I) and iodide ions: Experiment, DFT calculation and multifarious applications, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S030438942101414X
7454 Mohammad Khavani, Mohammad Izadyar, Sajad Samadian, QM/MD Study on the Ability of Phosphorene for Selective Detection of Amino acids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221015890
7455 Yue Zhang, Gui-Yuan Wu, Hui Liu, et al., Donor-acceptor based two-dimensional covalent organic frameworks for near-infrared photothermal conversion, Mater. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qm/d1qm00462j
7456 Xu Zhao, Xinke Zhang, Xiaoming He, et al., Acetylation of Malvidin-3-O-glucoside Impedes Intermolecular Copigmentation: Experimental and Theoretical Investigations, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/10.1021/acs.jafc.1c02378
7457 Mohammed Arab Ait Tayeb, Noureddine Tchouar, François Alexandre, Abdenacer Idrissi, Effect of the mixture composition of C4mimBF4/acetonitrile on the charge transfer in Coumarin 153: DFT and TD-DFT analysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221015543
7458 Zhi-Ping Yan, Ting-Ting Liu, Ruixia Wu, et al., Chiral Thermally Activated Delayed Fluorescence Materials Based on R/S-N2,N2′-Diphenyl-[1,1′-binaphthalene]-2,2′-diamine Donor with Narrow Emission Spectra for Highly Efficient Circularly Polarized Electroluminescence, Adv. Funct. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202103875
7459 MOHSEN DOUST MOHAMMADI, HEWA Y ABDULLAH, GEORGE BISKOS, SOMNATH BHOWMICK, Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study, Bull. Mater. Sci., 44, 198 (2021) https://link.springer.com/article/10.1007%2Fs12034-021-02472-9
7460 Qilei Liu, Yinke Jiang, Lei Zhang, Jian Du, A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship, Front. Chem. Sci. Eng. (2021) https://link.springer.com/article/10.1007/s11705-021-2060-z
7461 Qiangwen Fan, Longwei Zhu, Xuhuai Li, et al., Visible-Light Photocatalytic Selective Oxidation of Amine and Sulfide with CsPbBr3 as Photocatalyst, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj02595c
7462 Hong Fang, Deepika Deepika, Puru Jena, Binding of noble gas atoms by superhalogens, J. Chem. Phys., 155, 014304 (2021) https://aip.scitation.org/doi/full/10.1063/5.0054621
7463 Elaheh Hosseinzadeh, Akbar Heydari, An in-depth DFT insight into the mechanism of NHC-catalyzed generation of p-quinodimethanes: Investigation the role of NHC and different substituents on ε-functionalization, Comput. Theor. Chem., 1203, 113350 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002085
7464 Xinyu Lu, Kai-hang Ye, Siqi Zhang, et al., Amorphous type FeOOH modified defective BiVO4 photoanodes for photoelectrochemical water oxidation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721026097
7465 Saravanan Kandasamy, Chitra Loganathan, Penislusshiyan Sakayanathan, et al., In silico, theoretical biointerface analysis and in vitro kinetic analysis of amine compounds interaction with acetylcholinesterase and butyrylcholinesterase, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0141813021014045
7466 Xinmiao Liu, Li Sheng, Catalytic Decomposition of N2O on Iron-embedded C2N Monolayer: A DFT Study, Mater. Today Commun. (2021) https://www.sciencedirect.com/science/article/abs/pii/S235249282100578X
7467 Rahana Ameen, P.M. Fasila, A.R. Biju, Theoretical studies of azete based high energy density materials with trinitromethane functional group, Comput. Theor. Chem., 1203, 113346 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002048
7468 Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell, Unveiling the Regioselectivity in Electrophilic Aromatic Substitution Reactions of Deactivated Benzenes through Molecular Electron Density Theory, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj02435c
7469 Jianhua Sha, Lulu Li, Zexiu An, et al., Diametrically opposite effect of Cu2+ on sulfamerazine and ciprofloxacin adsorption-photodegradation in g-C3N4/visible light system: behavior and mechanism study, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721026474
7470 Y. Mezari, L. Nouar, F. Madi, et al., Theoretical investigation of inclusion complex of 2-methyl mercapto phenothiazine with hydroxy propyl β-cyclodextrin by DFT approaches, Bulg. Chem. Commun., 53, 196 (2021) http://www.bcc.bas.bg/BCC_Volumes/Volume_53_Number_2_2021/bcc-53-2-2021.pdf
7471 Rebecca Rowe, Kevin R. J. Lovelock, Patricia A. Hunt, Bi(III) halometallate ionic liquids: Interactions and speciation, J. Chem. Phys., 155, 014501 (2021) https://doi.org/10.1063/5.0052297
7472 Linyang Dan, Kai Zhang, Zhengyong Huang, et al., Molecular-level evaluation of ionic transport under external electric fields in biological dielectric liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222101607X
7473 Emmanuel Aubert, EmmanuelWenger, Paola Peluso. Victor Mamane, Convenient Access to Functionalized Non-Symmetrical Atropisomeric 4,4′-Bipyridines, Compounds, 1, 58, (2021) https://www.mdpi.com/2673-6918/1/2/6
7474 Ruize Sun, Biao Fu, Guangqian Luo, et al., Theoretical research on mercury-laden halogenated activated carbon adsorbent bonding nature, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721026589
7475 Mohammed A. Jabed, Julia Zhao, Dmitri Kilin, Tao Yu, Understanding of Light Absorption Properties of the N-Doped Graphene Oxide Quantum Dot with TD-DFT, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c03012
7476 Yuan Feng, Jizhen Zhu, Sixu Wang, et al., Theoretical and Experimental Study of 3-Pentanol Autoignition: Ab Initio Calculation, Shock Tube Experiments, and Kinetic Modeling, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02713
7477 S.Soumya, I. HubertJoe, A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011315
7478 Bahram Ghanbari, Morteza Zarepour-jevinani, Amir Hossein Mohammadzadeh, Robust fluorogenic non-porphyrin interaction of Zn(II) and Hg(II) naphthadiaza-crown macrocyclic complexes with C60: Spectroscopic and dispersion-corrected DFT study, J. Photochem. Photobiol. A, 418, 113414 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021002859
7479 Xue Yang, Haiqian Zhao, Zhibin Qu, et al., The effect of oxygen-containing functional groups on formaldehyde adsorption in solution on carbon surface: A density functional theory study, J. Environ. Chem. Eng., 9, 105987 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2213343721009647
7480 Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu, Role of ‘O’ Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital and density based analyses, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-w0md1
7481 Guoqing Ren, Jikai Sun, Shengliang Zhai, et al, Ambient Conversion of Carbon Dioxide into Liquid Fuel by aHeterogeneous Synergetic Dual Single-Atom Catalyst, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-t1zn7
7482 Ryo Nagata, Exciton harvesting and multiplication in near-infrared organic light-emitting diodes, PhD dissertation of Kyushu Universit (2020) https://catalog.lib.kyushu-u.ac.jp/opac_download_md/4475079/eng3053.pdf
7483 Lan-Qin Chai, Xiao-Fang Zhang, Li-Jian Tang, Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011601
7484 Ling Zhu, Lin Zhang, Zuoyin Yang, et al., Theoretical Study on the Hydroboration of α,β-Unsaturated Carbonyl Compounds Catalyzed by Metal-Free Complex and Subsequent C−C Coupling with Acetonitrile, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02218k/
7485 Seyed Mojtaba Mashmoul Moghadam, samie salehi, Mojtaba Tarin, et al., Synthesis, characterization, theoretical studies and cellular cytotoxicity effects of nickel (II) complexes with 3-hydroxyflavene, deferiprone, and maltol chelating ligands, J. Appl. Chem., 16, 139 (2021) https://chemistry.semnan.ac.ir/article_5260.html
7486 Jianghua Wu, Songwen Xiao, Tianzu Yang, et al., Selective Recognition Mechanism of Lanthanum(Ⅲ) by 1,7-diaza 15 Crown 5 Ether, Mining and Metallurgical Engineering, 41, 79 (2021) http://www.kygc.net/CN/abstract/abstract5215.shtml
7487 Levie Mweene, Govinda Prasad Khanal, Claude Nambaje, Experimental study on the separation of quartz from pyrite using alginate as a selective depressant substantiated by theoretical analysis on intermolecular bonding, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009618
7488 Rui Zhang, Ying Xia, Guangbin Dong, Intermolecular [5+2] Annulation between 1-Indanones and Internal Alkynes by Rh-catalyzed C−C Activation, Angew. Chem. Int. Ed. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202106007
7489 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-m7dh3
7490 Jiake Fan, Baoyun Ye, Chongwei An, Jingyu Wang, Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate, J. Energ. Mater. (2021) https://www.tandfonline.com/doi/abs/10.1080/07370652.2021.1948150
7491 Sumayya Pottachola, Arifa Kaniyantavida, Muraleedharan Karuvanthodiyil, DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives, in Density Functional Theory - Recent Advances, New Perspectives and Applications (2021) https://www.intechopen.com/online-first/dft-study-of-structure-and-radical-scavenging-activity-of-natural-pigment-delphinidin-and-derivative
7492 Neha Agarwal, Indresh Kumar, Nazia Siddiqui, Saleem Javed, Experimental spectroscopic and Quantum computational analysis of pyridine-2,6-dicarboxalic acid with Molecular docking studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011789
7493 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Reduction Mechanism of Np(VI) with Phenylhydrazine, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04198
7494 Ferdinand L. Kiss, Brian P. Corbet, Nadja A. Simeth, Predicting the substituent effects in the optical and electrochemical properties of N,N′‑substituted isoindigos, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007%2Fs43630-021-00071-5
7495 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos, A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages, Can. J. Chem. (2021) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2020-0473
7496 Muraledharan Shyama, Senthilkumar Lakshmipathi, Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1948544
7497 Mohammad Ghashghaee, Hassan Arabi, Mehdi Ghambarian, Molecular-level insights into adsorption of a novel silyl ester donor on essential MgCl2 facets of supported Ziegler–Natta catalysts, J. Phys. Chem. Solids (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022369721003152
7498 Xin Lei, Hanyu Zhang, Yuhan Jia, Zhixun Luo, Gas-Phase Synthesis of Superatomic Nb11O15–, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02128a
7499 Alvina Rasool, Saba Zahid, Rao Aqil Shehzad, et al., Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002176
7500 Zhengrun Chen, Yasen Dai, Shuxiu Chi, et al., Analysis and intensification of energy saving process for separation of azeotrope by ionic liquid extractive distillation based on molecular dynamics simulation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621009643
7501 Yakubu S. Seidu, H. A. Roy, M. T. Rodgers, Influence of 5-Methylation and the 2′- and 3′-Hydroxy Substituents on the Base Pairing Energies of Protonated Cytidine Nucleoside Analogue Base Pairs: Implications for the Stabilities of i-Motif Structures, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04303
7502 Maria G. Khrenova, Bella L. Grigorenko, Alexander V. Nemukhin, Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger, ACS Catal., 11, 8985 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00582
7503 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Insights into Transplutonium Element Separation with Electronically Modulated Phenanthroline-Derived Bis-Triazine Ligands, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00668
7504 Cheng Zhang, Xihao Pan, Hanyu Deng, et al., Tetraphenylethylene-cholesterol conjugates as sensitive aggregation-induced emission probe for selective detection of explosive FOX-7, J. Lumin., 238, 118318 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321004348
7505 Hongquan Fu, Kuntao Huang, Guangxing Yang, et al., Understanding the Catalytic Sites in Porous Hexagonal Boron Nitride for the Epoxidation of Styrene, ACS Catal., 11, 8872 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c02171
7506 Zixian Li, Zhe Tang, Wenzhi Li, et al., Substituents effect on the methanol-assisted excited-state intermolecular proton transfer of 7-Aminoquinoline: A theoretical study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016445
7507 Bojidarka Ivanova, Michael Spiteller, ON THE CRYSTALLOGRAPHIC POLYMORPHISM OF PHARMACEUTICS – A QUANTUM CHEMICAL AND CHEMOMETRIC TREATMENT (2021) https://zenodo.org/record/4927166#.YOqN97ETDeQ
7508 Mengdi Guo, Ben Huang, Qiuhao Yi, Zhixun Luo, Gas-Phase Synthesis and Deposition of Metal-bipyridine Complex [M-bpy1-2]+ (M=Ag, Cu) with Conformation Transition, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02399c
7509 Obieze C.Enudi, Hitler Louis, Moses M. Edim, et al., Understanding the Aqueous Chemistry of Quinoline and the Diazanaphthalenes: Insight from DFT Study, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021016340
7510 Jin-Ting Ye, Yongqing Qiu, The Inspiration and Challenge for Through-Space Charge Transfer Architecture: From Thermally Activated Delayed Fluorescence to Nonlinear Optical Properties, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02565a
7511 Jiarong Liu, Danli Liang, Ling Liu, et al., Catalytic sulfate formation mechanism influenced by important constituents of cloud water via the reaction of SO2 oxidized by hypobromic acid in the marine areas, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01981c
7512 Zherui Chen, Yanghui Li, Cong Chen, et al., Aggregation Behavior of Asphalt on the Natural Gas Hydrate Surface with Different Surfactant Coverages, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01747
7513 Divine Mbom Yufanyi, Hubert Jean Nono, Amah Colette Benedicta Yuoh, et al., Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand, Open J. Inorg. Chem., 11, 63 (2021) https://www.scirp.org/journal/paperinformation.aspx?paperid=110404
7514 Maria V. Kashina, Daniil M. Ivanov, Mikhail A. Kinzhalov, The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds, Crystals, 11, 799 (2021) https://www.mdpi.com/2073-4352/11/7/799/htm
7515 Yanan Yu, Yao Shen, Xiaowei Zhou, Relationship between tertiary amine’s physical property and biphasic solvent’s CO2 absorption performance: Quantum calculation and experimental demonstration, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721028229
7516 Modhusudan Mondal, Shatarupa Basak, Subhankar Choudhury, et al., Investigation of molecular interactions insight into some biologically active amino acids and aqueous solutions of an anti-malarial drug by physicochemical and theoretical approach, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016573 (Multiwfn was not properly cited!)
7517 Ali Raza Ayub, Rao Aqil Shehzad, Saleh S. Alarfaji, Javed Iqbal, Super alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior, J. Nonlinear Opt. Phys. (2021) https://www.worldscientific.com/doi/abs/10.1142/S0218863520500046
7518 Bo Li, Xinglong Zhang, Julia M. Stauber, et al., Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03927
7519 Jiayan Wu, Quanyun Ye, Pingxiao Wu, et al., Heteroaggregation of nanoplastics with oppositely charged minerals in aquatic environment: Experimental and theoretical calculation study, Chem. Eng. J., 428, 131191 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721027728
7520 Le-Shi Chen, Yun-Zhu Liu, Xiao-Na Li, et al., An IrVO4+ Cluster Catalytically Oxidizes Four CO Molecules: Importance of Ir–V Multiple Bonding, J. Phys. Chem. Lett., 12, 6519 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c01584
7521 Liguo Wang, Lu Zhao, Xian Liu, et al., SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c01228
7522 Jayr H. Marin, Marcia L. A. Temperini, Rômulo A. Ando, SERS and Resonance Raman of 5-nitroisatin on Silver – The Distinction between the Coordination and Surface Complexes, Spectrochim. Acta. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S138614252100740X
7523 Neethinathan Johnee Britto, Madhavan Jaccob, Deciphering the Mechanistic Details of Manganese-Catalyzed Formic Acid Dehydrogenation: Insights from DFT Calculations, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00757
7524 Haitao Zhou, Shiyan Guo, XinJin, et al., Novel hole transport materials based on triphenylvinyl substituted triarylamine with excellent thermal stability for green OLEDs, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005076
7525 Yindong Huang, Jing Zhao, Zheng Shu, et al., Ultrafast Hole Deformation Revealed by Molecular Attosecond Interferometry, Ultrafast Sci. (2021) https://spj.sciencemag.org/journals/ultrafastscience/2021/9837107/
7526 Chun Liu, Shuai Mao, Mingxing Shi, et al., Peroxymonosulfate activation through 2D/2D Z-scheme CoAl-LDH/BiOBr photocatalyst under visible light for ciprofloxacin degradation, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421015788
7527 Hailong Wang, Fluoride ion-induced gas sensor based on the dipyrromethene boron difluoride derivative: A theoretical investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4265
7528 Hadi Parsa, Ehsan Shakerzadeh, Ernesto Chigo Anota, Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001571
7529 Yan Wang, Fuming Xue, Shuai Yu, et al., Insight into the morphology and crystal growth of DL-methionine in aqueous solution with presence of cellulose polymers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221016913
7530 Xianxian Tu, Hong Xu, Chenyin Li, et al., Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002188
7531 Xiangyu Guo, Yuhan Shang, Yueguang Lv, et al., Suspect Screening of Fentanyl Analogs Using Matrix-Assisted Ionization and a Miniature Mass Spectrometer with a Custom Expandable Mass Spectral Library, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c01117
7532 Guojie Zhang, Wei Hu, Jinchao Ma, et al., Combining 5,6-fused triazolo-triazine with pyrazole: a novel energetic framework for heat-resistant explosive, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721028783
7533 Pan Du, Jiyang Zhao, Shanshan Liu, Zhen Yue, Insights into the nucleophilic substitution of pyridine at an unsaturated carbon center, RSC Adv., 11, 24238 (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA03019A
7534 Saied M. Soliman, Hessa H. Al-Rasheed, Sobhy E. Elsilk, Ayman El-Faham, A Novel Centrosymmetric Fe(III) Complex with Anionic Bis-pyrazolyl-s-triazine Ligand; Synthesis, Structural Investigations and Antimicrobial Evaluations, Symmetry, 13, 1247 (2021) https://www.mdpi.com/2073-8994/13/7/1247
7535 Hong Yang, Qing Zhou, Zhengzou Fang, et al., Carbon nitride of five-membered rings with low optical bandgap for photoelectrochemical biosensing, Chem (2021) https://www.sciencedirect.com/science/article/abs/pii/S2451929421003144
7536 Jiang Li, Qi Su, Huayu Yuan, et al., Photocatalytic degradation of sulfamonomethoxine by mesoporous phosphorus-doped titania under simulated solar light irradiation, Chemosphere, 285, 131553 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521020257
7537 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Rohitash Yadav, Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation, J. Mol. Struct., 1245, 131074 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012059 (Multiwfn was not properly cited!)
7538 Mahnoor Javed, Afifa Farhat, Sobia Jabeen, et al., Optoelectronic properties of naphthalene bis-benzimidazole based derivatives and their photovoltaic applications, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002310 (Multiwfn was not properly cited!)
7539 Ricardo A. Matute, Alejandro Toro-Labbé, María P. Oyarzún, et al., et al., Mapping Experimental and Theoretical Reactivity Descriptors of Fe macrocyclic complexes deposited on Graphite or on Multi Walled Carbon Nanotubes for the Oxidation of Thiols: Thioglycolic Acid Oxidation, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621011956 (Multiwfn was not properly cited!)
7540 Qing Liu, Xiaolei Wang, Jian Zhou, et al., Phosphorus Deficiency Promoted Hydrolysis of Organophosphate Esters in Plants: Mechanisms and Transformation Pathways, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c02396
7541 Xiaobin Liao, Linlu Shen, Zhibin Jiang, et al., NDMA formation during ozonation of metformin: Roles of ozone and hydroxyl radicals, Sci. Total Environ., 796, 149010 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721040821
7542 Ilknur Baldan Isik, Seda Gunesdogdu Sagdinc, Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021011133
7543 Chunwei Dong, Ren-Wu Huang, Cailing Chen, et al., [Cu36H10(PET)24(PPh3)6Cl2] Reveals Surface Vacancy Defects in Ligand-Stabilized Metal Nanoclusters, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c03402
7544 Manuel Konrad, Wolfgang Wenzel, CONI-Net: Machine Learning of Separable Intermolecular Force Fields, J. Chem. Theory Comput. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00328
7545 Jesús Roberto Márquez-Gutiérrez, Juan Pablo Mojica-Sánchez, Elizabeth Guadalupe Macias-López, et al., Structure–property relationship of novel supramolecular gels based on coumarins, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj01784e/
7546 Prasenjit Das, Pratim Kumar Chattaraj, Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04605
7547 Malose J. Mphahlele, Sizwe J. Zamisa, Tarek M.El-Gogary, Characterization, Hirshfeld Surface Analysis, DFT Study and an In Vitro α-Glucosidase/α-Amylase/Radical Scavenging Profiling of Novel 5-Styryl-2-(4-tolylsulfonamido)chalcones, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012217
7548 Y. Sheena Mary, Y. Shyma Mary, Rohitash Yadav, et al., MD, DFT Investigations and Inhibition of the Novel SARS- CoV-2 Mainprotease in Three Cocrystals of Hydrochloro- thiazide, Anal. Chem. Lett. (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1934538
7549 Jie Zhang, Zhuang Liu, Xiaojie Ju, et al., Fabrication and dye separation performance study of layered Mg/Al hydroxide/polyvinyl alcohol composite membrane CIESC J. (2021) http://www.hgxb.com.cn/CN/10.11949/0438-1157.20210566
7550 Michael G. Taylor, Heather J. Kulik, Mapping the Electronic Structure Origins of Surface-and Chemistry-Dependent Doping Trends in III-V Quantum Dots, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2107/2107.04696.pdf
7551 Qi-Kai Kang, Yunzhi Lin, Yuntong Li, et al., Catalytic SNAr Hydroxylation and Alkoxylation of Aryl Fluorides, Angew. Chem. Int. Ed. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202106440
7552 Yan Liang, Xiuhui Zhang, Wenguo Xu, Theoretical Study on the Mechanisms of Catalytic Hydration of Diiodine Trioxide in Marine Regions, E3S Web of Conferences, 290, 01001 (2021) https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/66/e3sconf_icgec2021_01001.pdf
7553 Gaber M. Mersal, I. S. Yahia, Hamdy S. El-Sheshtawy, Tuning Optical and Electronic Properties of Graphene Oxide by Surface Adsorption of Molecular Halogens (X2=I2, Br2, Cl2, and F2) for Light Harvesting, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002371
7554 Yurong Guo, Yingqian Zhong, Zibo Wu, et al., The hydrogen bond effect on excited state mechanism for 2-isopropyl thioxanone in protic solvents: Experimental and theoretical investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221017360 (Multiwfn was not properly cited!)
7555 Miao Yao, Shaohui Liu, Chen Huang, et al., Significantly Improve the photoinitiation Ability of Hydroxyalkyl-Derived Polymerizable α-Hydroxyalkylacetophenone Photoinitiators by Blocking Hyperconjugation, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021003208 (Multiwfn was not properly cited!)
7556 Hichem Sadrik Kettouche, Insights Into The Origin of Selectivity For [2+2]Cycloaddition Step Reaction Involved In TheMechanism of Enantioselective Reduction ofKetones With Borane Catalyzed By A B-MethoxyOxazaborolidine Catalyst Derived From (–)-β-Pinene. A DFT And Combined Topological ELF, NCIAnd QTAIM Study, ResearchSquare (2021) https://doi.org/10.21203/rs.3.rs-643212/v1
7557 Carlos Soloaga Ardiles, Cristian Castro Rodríguez, Theoretical study for determining the type of interactions between a GG block of an alginate chain with metals Cu2+, Mn2+, Ca2+ y Mg2+, Arabian J. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S1878535221003403 (Multiwfn was not properly cited!)
7558 Kei Ota, Rei Kinjo, A Crystalline B4N2 Dewar Benzene as a Building Block for Conjugated B,N-Chains, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c04860
7559 Weiyi Li, Cai-Qin Li, Xiaoyan Zhang, et al., Theoretical insight into dihydrogen activation with β-diketiminato ligand supported Group 13 and 14 elements: mechanism and activity difference, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02660g/
7560 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Mahmoud E. S. Soliman, et al., On the Potentiality of X-T-X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03183
7561 Na Liu, Qingzhong Li, Can metal halides be electron donors in σ-hole and π-hole tetrel bonds? Cooperativity with an alkaline-earth bond, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26771
7562 Xiao-Fang Zhang, Cheng-Guo Li, Yong-Mei Chai, Lan-Qin Chai, Antimicrobial activities of cadmium (II) and nickel (II) complexes containing pyridine ring: Investigation of crystallographic, spectroscopic, Hirshfeld surface analysis, and TD/DFT calculations, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6360
7563 Hui-Qing Yang, Zhao-Xu Chen, Theoretical investigation on conversion of CO2 with epoxides to cyclic carbonates by bifunctional metal-salen complexes bearing ionic liquid substsituents, Mol. Catal., 511, 111733 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2468823121003503
7564 Tao Meng, Bo Li, Cong Liu, et al., Surface engineering enables highly reversible lithium-ion storage and durable structure for advanced silicon anode, Cell Rep. Phys. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S2666386421001867
7565 Linrui Ma, Wenqing Lu, Dong Yang, et al., Dithiocarbamate modified glucose as a novel eco-friendly corrosion inhibitor for copper in sodium chloride media, Sustain. Chem. Pharm., 22, 100488 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352554121001157
7566 Xianbang Liu, Yongkang Hu, Yuting Zhou, et al., PPV Nanotube Sensor Arrays for Explosives Identification by Excitation Wavelength Regulation, Macromol. Mater. Eng. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/mame.202100276 (Multiwfn was not properly cited!)
7567 Ziqi Zhao, Jianmin Gao, Qian Du, et al., Effect of Na on the condensation reaction of naphthalene molecules during coal pyrolysis, J. Energy Inst, 98, 313 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1743967121001161
7568 Longbin Ren, Yi Han, Xudong Hou, et al., All Are Aromatic: A 3D Globally Aromatic Cage Containing Five Types of 2D Aromatic Macrocycles, ChemRxiv (2021) https://doi.org/10.33774/chemrxiv-2021-bgdql
7569 Yue Wu, Wenxiang Zhang, Shuhui Chen, et al., Tuning Surface Inductive Electric Field in Microporous Organic Polymers for Xe/Kr Separation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721028527
7570 Changpei Ouyang, Kajia Wei, Xia Huang, et al., Bifunctional Fe for Induced Graphitization and Catalytic Ozonation Based on a Fe/N-Doped Carbon–Al2O3 Framework: Theoretical Calculations Guided Catalyst Design and Optimization, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c00728
7571 Cui-Mei Li, Di Wu, Xiao Tian, et al., Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters, Theor. Chem. Acc., 140, 111 (2021) https://link.springer.com/article/10.1007/s00214-021-02810-4
7572 Jia-Jun Wang, Xue Chen, Bao-Sheng Zhang, et al., Experimental (X-ray, TGA) and computation (NBO, AIM) studies of Iron(II) complex with thiabendazole and 5-aminoisophthalate, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101231X
7573 Aysha Fatima, Km. Pooja, Sandhya Savita, et al., Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012485
7574 Yali Wu, Yuqin Meng, Li Ma, et al., How Does Ti-Doping Affect Hydrogen Storage Properties of MgH2 at Nanosize? Russ. J. Phys. Chem. A, 95, 1424 (2021) https://link.springer.com/article/10.1134/S0036024421070293
7575 Chen Fang, Peng Yang, Yumin Liu, et al., Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis, Ultrason. Sonochem., 77, 105675 (2021) https://www.sciencedirect.com/science/article/pii/S1350417721002170
7576 Sara Fallah Ghasemi Gildeh, Hossein Roohi, Morteza Mehrdad, et al., Synthesis and characterization of dicationic and monocationic fluorine-containing DBU based ionic liquids: Experimental and quantum chemical approaches, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012539
7577 Masafumi Tsuyuki, Yuto Kugaya, Hideto Kanamori, Satoshi Yabushita, Size-Dependent πg + πu Combination Band Intensities of Polyynes C2nH2 (n = 1–9) Analyzed by the Local CCH Bending and the Linear Response Functions, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04168
7578 Tao Chen, Lingxiao Yu, Zhi Li, et al., Application of terahertz spectroscopy combined with density functional theory to analysis of intermolecular weak interactions for coumarin and 6-methylcoumarin, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521007368
7579 Anhong Cai, Jing Deng, Cheng Ye, et al., Highly efficient removal of DEET by UV-LED irradiation in the presence of iron-containing coagulant, Chemosphere, 286, 131613 (2022) https://www.sciencedirect.com/science/article/pii/S0045653521020853
7580 Yin-Xiang Li, Xue-Mei Dong, Meng-Na Yu, et al., A Bio-Inspired Molecular Design Strategy toward 2D Organic Semiconductor Crystals with Superior Integrated Optoelectronic Properties, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102060 (Multiwfn was not properly cited!)
7581 Yaroslav Bazeľ, Vasyl Sidey, Maksym Fizer, et al., Palladium determination with a new dye PNBTAN: Structural, UV-VIS, and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012801
7582 Chaoyu Zhao, Siwei Yang, Yaxuan Cheng, et al., Mechanistic Insight into Pd(II)-Catalyzed Late-Stage Nondirected C(sp2)–H Cyanation of Toluene Using the Dual Ligands MPAA and Quinoxaline: A Density Functional Theory Investigation, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01160
7583 Chen Yang, Lei Chen, Siyuan Chen, et al., Anion–Cation Bonding and Structure–Property Relationships of Three cyclo-Pentazolate Compounds, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00185
7584 Wei Yuan, Cong Wang, Mengjiao Wu, et al., Supramolecular Polymerization of C3-Symmetric, Triphenylene-Cored Aza-Polycyclic Aromatic Hydrocarbons with Excellent and Switchable Circularly Polarized Luminescence Performance, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00631
7585 Youming Dong, Qiongli Bao, Minling Gao, et al., A novel mechanism study of microplastic and As co-contamination on indica rice (Oryza sativa L.), J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421016599
7586 Jianwen Tian, Muzhou Teng, Mu Song, et al., A feasible molecular engineering for bright Π-conjugation free radical photosensitizers with aggregation-induced emission, Dyes Pigments, 194, 109651 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005179
7587 Gaber A. M. Mersal, Arafat Toghan, Ibrahim S. Yahia, Hamdy S. El-Sheshtawy, Pyrrole/thiophene π-bridged two triphenylamine electron donor and substituted thiobarbituric electron acceptor for D-π-A-D-featured DSSC applications, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100154
7588 Jia Dong, Ze-Hua Gao, Lai-Sheng Wang, The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster, J. Chem. Phys., 155, 034307 (2021) https://aip.scitation.org/doi/full/10.1063/5.0056958
7589 Xinxin Zhao, Peng Zhang, Yaqi Li, et al., Glucose–Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy, J. Med. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.1c00805
7590 M. Angeles Alvarez, Melodie Casado-Ruano, M. Esther García, et al., Electronic Structure and Donor Ability of an Unsaturated Triphosphorus-Bridged Dimolybdenum Complex, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01552
7591 Yuanyuan Shen, Ying Xu, Dapeng Meng, et al., Molecular mechanism and extraction performance evaluation of ionic liquids for extraction process of n-heptane/n-propanol, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621010510
7592 N.Shanmugapriya, V.Balachandran, B.Revathi, et al., Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021017370
7593 Jae Moon Lee, Jeong Min Park, Hyun Kyu Lee, et al., Synergistic effects of photoinduced electron transfer and heavy atom effect based on BODIPY for efficient triplet photosensitizers, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005283
7594 Hong Wang, Yingying Yang, Liusong Chen, et al., The stacking induced organic room temperature phosphorescence: a compact weak interaction mechanism, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100587X
7595 Zhihan Tong, Juan Meng, Shi Liu, et al., Room temperature dissolving cellulose with a metal salt hydrate-based deep eutectic solvent, Carbohyd. Polym. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0144861721008602
7596 E.S. Fatemi, M. Solimannejad, The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study, Phys. Chem. Res, 9, 623 (2021) https://www.physchemres.org/article_133969_9d2ab015ade8beefa097b4a4159edb72.pdf
7597 Liangliang Wang, Junjie Ding, Li Pan, et al., Quantum chemical descriptors in quantitative structure–activity relationship models and their applications, Chemometr. Intell. Lab. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169743921001520
7598 M Aravinthraj, F Liakath Ali Khan, P Sakthimani, J Udayaseelan, Visualizing Non-Covalent interactions between Propylamine and 2-Chlorobenzyl alcohol in Benzene: Theoretical and Dielectric relaxation studies, J. Phys.: Conf. Ser., 1964, 032004 (2021) https://iopscience.iop.org/article/10.1088/1742-6596/1964/3/032004
7599 Bing Wang, Carlota Bozal-Ginesta, RuiQing Zhang, et al., A supramolecular H12SubPcB-OPhCOPh/TiO2 Z-scheme hybrid assembled via dimeric concave-ligand π-interaction for visible photocatalytic oxidation of tetracycline, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321006767
7600 Feng-Yi Zhang, Hong-Liang Xu, Zhong-Min Su, First Principle Calculation of Nonlinear Optical Response of (D/L)-Alanine in Chiral Carbon Nanotube, Carbon (2021) https://www.sciencedirect.com/science/article/abs/pii/S0008622321007259
7601 Yu-He Xu, Nikolay V. Tkachenko, Ivan A. Popov, et al., Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn2Sb5]3−, Nat. Commun., 12, 4465 (2021) https://www.nature.com/articles/s41467-021-24706-4
7602 Fei Pan, Lei Zhao, Shengbao Cai, et al., Prediction and evaluation of the 3D structure of Macadamia integrifolia antimicrobial protein 2 (MiAMP2) and its interaction with palmitoleic acid or oleic acid: An integrated computational approach, Food Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0308814621016836
7603 Ting-Ting Huang, Zhong-Hui Wang, Ying-Jie Li, et al., Novel tetra-arm chemosensor supply “collaboration effect” for highly sensitive fluorescent and colorimetric sensing of L-Arg, Dyes Pigments, 194, 109658 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821005246
7604 Xueyan Dong, Jucai Yang, Mazhar Amjad Gilani, Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium-doped silicon HoSin0/− (n = 10–18) nanoclusters, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26776
7605 Fei Luo, Xinglong Liu, Shuo Chen, et al., Comprehensive Evaluation of a Deep Eutectic Solvent Based CO2 Capture Process through Experiment and Simulation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c02722
7606 Sarvarbek Salohiddinov, Arumugam Vignesh, Zilong Li, et al., Cationic iridium (III) complexes bearing fluorinated Ar-BIAN ligands: Synthesis, structure, electronic, and electrochemical properties., J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21003235
7607 Sohrab Fallah, Hassan Hadadzadeh, Hossein Farrokhpour, et al., Enhancement of photocatalytic oxidation of benzyl alcohol by edge-functionalized modified carbon nitride: A DFT evaluation, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S101060302100321X
7608 Fernando Steffler. Roberto L.A. Haiduke, Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-), J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021012862
7609 Mahyar Rezvani, Mohammad Astaraki, Atyeh Rahmanzadeh, Masoud Darvish Ganji, Theoretical assessments on the interaction between amino acids and g‒Mg3N2 monolayer: dispersion corrected DFT and DFT-MD simulations, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02891j
7610 Milovan Stojanović, Jovana Aleksić, Marija Baranac-Stojanović, Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect, Chemistry, 3, 765 (2021) https://www.mdpi.com/2624-8549/3/3/55/htm
7611 P. Prabukanthan, V. Bhakyajothi, M. Saravana Kumar, et al., Synthesis, spectroscopic analysis and DFT studies of N-(2-methyl-5-nitro-phenyl)benzamide organic single crystal, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013028
7612 Fang Wan, Zhimeng Hao, Shuai Wang, et al., A Universal Compensation Strategy to Anchor Polar Organic Molecules in Bilayered Hydrated Vanadates for Promoting Aqueous Zinc-Ion Storage, Adv. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202102701
7613 Inamuddin, Mohd Imran Ahamed, Rajender Boddula, Mashallah Rezakazemi, FUNDAMENTALS OF SOLAR CELL DESIGN, John Wiley & Sons,Inc. (2021) https://books.google.com.hk/books?hl=zh-CN&lr=&id=48E5EAAAQBAJ&oi=fnd&pg=PA169&dq=multiwfn&ots=bVcOHN4hyh&sig=y7wYAhKHtp2_IIpgTTN6zmFnkpk&redir_esc=y&hl=zh-CN&sourceid=cndr#v=onepage&q=multiwfn&f=false
7614 Baoyou Liu, Jie Tian, Investigation of Glycolic Acid Natural Deep Eutectic Solvents with Strong Proton Donors for Ammonia Capture and Separation, Ind. Eng. Chem. Res. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.1c01456
7615 Yonggang Yang, Yang Liu, Kai Jiang, Yufang Liu, Fluorescent detection mechanism of CO-releasing molecule-3: Competition of inter-/intra-molecular hydrogen bonds, Spectrochim. Acta A, 263, 120227 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521008040
7616 D. Rajaniverma, D. Jagadeeswara Rao, P. V. Prasanna Kumar, et al., Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde, Polycycl. Aromat. Comp. (2021) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.1956553
7617 Manjunatha B, Yadav D. Bodke, Nagaraja O, et al., Coumarin-Benzothiazole Based Azo Dyes: Synthesis, Characterization, Computational, Photophysical and Biological Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013004
7618 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, Renjith Thomas, Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521008106
7619 Hengwei Zhanga, Wenzhi Lia, Yuxi Wang, et al., Solvation effect on the ESIPT mechanism of nitrile-substituted ortho-hydroxy-2-phenyl-oxazolines, RSC Adv., 11, 25795 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04033b
7620 Xiao Huang, Yuuichi Orimoto, Yuriko Aoki, Theoretical Analysis of Properties of Ground and Excited States for Photodissociation of the C–O Bond in Polycarbonates, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c03074
7621 Steve Scheiner, Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05431
7622 Eric D. Kalkman, John F. Hartwig, Direct Observation of Diastereomeric α-C-Bound Enolates during Enantioselective α-Arylations: Synthesis, Characterization, and Reactivity of Arylpalladium Fluorooxindole Complexes, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c05346
7623 Shaopu Li, Yong Kang, Effect of PO43- on the polymerization of polyferric phosphatic sulfate and its flocculation characteristics for different simulated dye wastewater, Sep. Purif. Technol., 276, 119373 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621010820
7624 Shideng Yuan, Shasha Liu, Xueyu Wang, et al., Atomistic Insights into Uptake of Hydrogen Peroxide by TiO2 Particles as a Function of Humidity, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221018213
7625 Shanshan Ma, Meishan Wang, Yanli Liu, et al., Rovibrational spectroscopic constants and anharmonic force fields of CH3AsH2 and CH2AsH3: an ab inito study, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100600X
7626 Yujing Xing, Zhihua Liu, Bing Li, et al., The contrastive study of two thiophene-derived symmetrical Schiff bases as fluorescence sensors for Ga3+ detection, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0925400521010650
7627 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, , The influence of humic and fulvic acids on polytetrafluoroethylene-adsorbed arsenic: a mechanistic study, Environ. Sci. Pollut. R. (2021) https://link.springer.com/article/10.1007/s11356-021-15376-2
7628 Yongbing Shen, Mengxing Cui, Shinya Takaishi, et al., S = ½ Heterospin Frustration in a Metal Fullerene-Bonded Semiconductive Antiferromagnet, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-701194/v1_covered.pdf?c=1627064396
7629 Sai Shi, Biao Ma, Fude Sun, et al., Theaflavin binds to a druggable pocket of TMEM16A channel and inhibits lung adenocarcinoma cell Viability, J. Biol. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0021925821008188
7630 Lemin Mao, Jinya Li, Siqi Zhang, et al., Introducing thiophene and benzothiadiazole groups in triphenylamine-based organic dyes with rigidly fused π-bridge to design high-efficiency solar cells: A theoretical investigation, Sol. Energy, 225, 323 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0038092X21005934
7631 Zhubin Hu, Zhenrong Sun, Haitao Sun, Simulation of Negative Ion Photoelectron Spectroscopy Using a Nuclear Ensemble Approach: Implications from a Nuclear Vibration Effect, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04246
7632 Cen Sun, Xiaolin Wei, Running Kang, et al., Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling, Fuel, 305, 121491 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0016236121013703
7633 Meng Cheng, Fengting Li, Zhikun Wang, et al., New valve-free organosilica nanocontainer for active anticorrosion of polymer coatings, Compos. Part B-Eng., 224, 109185 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1359836821005631
7634 Xiaoyan Ding, Xin Song, Xing Chen, et al., Degradation and mechanism of hexafluoropropylene oxide dimer acid by thermally activated persulfate in aqueous solutions, Chemosphere, 286, 131720 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653521021925
7635 Yi Wu, Fubin Pei, Shasha Feng, et al., Simultaneous determination of riboflavin and chloramphenicol by MoS2 nanosheets decorated three-dimensional porous carbon: Reaction mechanism insights by computational simulation, Colloid. Surface A, 628, 127291 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721011602
7636 Jing Ma, Jian Zhao, Dong-Xia Zhao, Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential, Comput. Theor. Chem., 1204, 113385 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002437
7637 Jamelah S. Al-Otaibi, Y. Sheena Mary, Shiji Fazil, et al., Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.1957020 (Multiwfn was not properly cited!)
7638 Tiantian Liu, Kang Lv, Xiaoguang Bao, Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds, Top. Catal. (2021) https://link.springer.com/article/10.1007/s11244-021-01484-3
7639 Elias M. Neeman, Juan Ramón Avilés Moreno, Thérèse Huet, Gas-phase hydration of nopinone: the interplay between theoretical methods and experiments unveils the conformational landscape, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02717d
7640 Michal Michalski, Slawomir Berski, Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF), Mol. Phys. (2021) https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1961035
7641 He Bian, Fang Wang, Shuguo Wu, et al., A DFT Study on the Mechanism of Catalytic Oxidation Desulfurization Over Ti-MWW Zeolite, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02134-0
7642 Saeedeh Askarian, S. Ali Beyramabadi, Farzad Badmasti, et al., Synthesis, characterization and in vitro evaluation of cytotoxicity and antibacterial properties of vanadyl complexes of the pyridoxal Schiff bases, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013193 (Multiwfn was not properly cited!)
7643 Shiqing Huang, Yedong Wang, Chubin Hu, Xiaoyu Yan, Nucleophilic Activation of Sulfur Hexafluoride by N-Heterocyclic Carbenes and N-Heterocyclic Olefins: A Computational Study, Chem. Asian J. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202100770
7644 Xue Dong, Chen Chen, Zhong-hua Cui, et al., Tuning structural preference of negatively charged B16 by ionically or covalently interacting with alkali and coinage metals, Chem. Phys., 550, 111315 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0301010421002263
7645 Jiulong Li, Xu Ji, Chang Li, et al., Solubility measurement and thermodynamic correlation of (2,4-dichlorophenoxy)acetic acid in fifteen pure solvents, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021961421002032
7646 Yin Qian, Wan-Wan Yao, Dong-Sheng Shao, et al., Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c04863
7647 Faiqa Khaliq, Khurshid Ayub, Tariq Mahmood, et al., First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability, Mat. Sci. Semicon. Proc., 135, 106122 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1369800121004637
7648 Liuhua Mu, Minglei Wang, Fangling Jiang, et al., Boosting Photo-Fenton reactions by amidoxime chelated Ferrous iron (Fe(III)) catalyst for highly efficient pollutant control, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926337321007001
7649 Bin Hu, Wen-luan Xie, Yang Li, et al., Hydroxyl-Assisted Hydrogen Transfer Interaction in Lignin Pyrolysis: An Extended Concerted Interaction Mechanism, Energ. Fuel. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c01606
7650 Nivedita Acharjee, Haydar A. Mohammad-Salim, Mrinmoy Chakraborty, Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective, Theor. Chem. Acc., 140, 113 (2021) https://link.springer.com/article/10.1007/s00214-021-02811-3
7651 Wagner E. Richter, Leonardo J. Duarte, Roy E. Bruns, Are “GAPT Charges” Really Just Charges? J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/full/10.1021/acs.jcim.1c00165
7652 Monu Morwal, Binod Kumar Oram, Biman Bandyopadhyay, A unified cost effective method for construction of reliable potential energy surfaces for H2S and H2O clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01544c
7653 B. Gassoumi, M. Echabaane, F.E. Ben Mohamed, et al., Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations, Spectrochim. Acta A, 264, 120242 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521008192
7654 N. N. Chipanina, L. P. Oznobikhina, M. V. Sigalov, et al., Electron and Proton Donating Ability of the Pyrrolyl and Diazolyl Derivatives of Cycloalkanones, Russ. J. Gen. Chem., 91, 991 (2021) https://link.springer.com/article/10.1134/S1070363221060050
7655 Jingran Zhang, Yan Jia, Xinyi Xing, et al., A novel lysosome-localized fluorescent probe with aggregation-induced emission without alkalinizing effect, SmartMat (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/smm2.1054
7656 Chen Guo, Chong Wang, Stability and Hydrogen Storage Properties of Mx-B6H6 Complexes (M = Y–Mo, Ru–Ag, x = 1–2), ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c03363
7657 Louis-Charl C. Coetzee, Alfred J.Muller, Adedapo S.Adeyinka, et al., Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives, Results in Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2211715621000709
7658 GABRIEL MODERNELL ZANOTTO, ESTUDO FOTOFÍSICO E FOTOQUÍMICO DA DEGRADAÇÃO DO DICLOFENACO POR MÉTODOS DE ESTRUTURA ELETRÔNICA, Dissertation of UNIVERSIDADE FEDERAL DO RIO GRANDE DO SUL (2021) https://www.lume.ufrgs.br/bitstream/handle/10183/224860/001129234.pdf
7659 Kai Wu, Jinrong Yan, Xiaojing Wang, et al., Efficient synthesis of bepotastine and cloperastine intermediates using engineered alcohol dehydrogenase with a hydrophobic pocket, Appl. Microbiol. Biotechnol. (2021) https://link.springer.com/article/10.1007/s00253-021-11413-9
7660 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Mahmoud E. S. Soliman, et al., π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01817-8
7661 Shihao Sun, Baonan Jia, Lihong Han, et al., Influence of Ring Structures on Optical Absorption of Trivalent Ytterbium in Yb-Doped Silica Fiber, J. Lumin. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022231321004865
7662 Dongbo Zhao, Meng Li, Xin He, et al., A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (2021) https://books.google.ru/books?hl=zh-CN&lr=&id=dQM7EAAAQBAJ&oi=fnd&pg=PA225&dq=multiwfn&ots=kzQ_h8dS3Z&sig=nQ4Luy09mXGV-l6fTBgLZD6J_A8&redir_esc=y#v=onepage&q&f=false
7663 Yanshan Wang, Yingjin Song, Ning Li, et al., Tunable active sites on biogas digestate derived biochar for sulfanilamide degradation by peroxymonosulfate activation, J. Harzard. Mater., 421, 126794 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389421017611 (Multiwfn was not properly cited!)
7664 Meera Cheviri, Senthilkumar Lakshmipathi, Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study, Electrocatal. (2021) https://link.springer.com/article/10.1007/s12678-021-00678-3
7665 Lorena Martínez, Nicolás Veiga, Carla Bazzicalupi, et al., Exchange coupling in a thiocyanato-bridged copper(II) chain: Computational approach to magnetostructural correlations, Polyhedron, 208, 115406 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0277538721003880
7666 Tingou Yan, Chen Yang, Jinchao Ma, et al., Intramolecular integration of multiple heterocyclic skeletons for energetic materials with enhanced energy & safety, Chem. Eng. J., 428, 131400 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721029818
7667 Jerry O. Adeyemi, Gbemisola M. Saibu, Lukman O. Olasunkanmi, et al., Synthesis, computational and biological studies of alkyltin(IV) N-methyl-N-hydroxyethyl dithiocarbamate complexes, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021017965
7668 Aysha Fatima, Ghazala Khanum, Sandhya Savita, et al., Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221018742
7669 Cidan Lv, Xiangxiang Meng, Min Wang, et al., Mechanism and Selectivity of Cyclopropanation of 3-Alkenyl-oxindoles with Sulfoxonium Ylides Catalyzed by a Chiral N,N′-Dioxide–Mg(II) Complex, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01199
7670 Xin-Yu Pang, Hang Zhou, Huan Yao, Wei Jiang, Naphthobox: a selective molecular box for planar aromatic cations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo00819f/
7671 Ajmeera Ramesh, Ravider Pawar, Perugu Shyam, Allikayala Ramachandraiah, Synthesis, DFT calculations and biological activity of a new Schiff base of 4-aminoantipyrine and its Co(II), Ni(II), Cu(II) and Zn(II) complexes and crystal structure of the Schiff base, Res. Chem. Intermediat. (2021) https://link.springer.com/article/10.1007/s11164-021-04552-1
7672 Madhuri D. Prabhu, Jayashree Tonannavar, J. Tonannavar, Multiple-H-bonded-zwitterionic tetramer structure for L-(+)-2-Chlorophenylglycine, as investigated by UV, IR and Raman spectroscopy and electronic structure calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021013478
7673 Misbah Asif, Hasnain Sajid, Naveen Kosar, Tariq Mahmood, Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study, Comput. Theor. Chem., 1204, 113394 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21002528
7674 E. Chamorro, P. Perez, Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (2021) https://books.google.ru/books?hl=zh-CN&lr=&id=dQM7EAAAQBAJ&oi=fnd&pg=PA135&dq=multiwfn&ots=kzQ_h8dS3Z&sig=vRlpsqD-a3miYIzShd_kXneoHWQ&redir_esc=y#v=onepage&q&f=false
7675 Tianyun Jin, Pinglin Li, Cili Wang, et al., Two new spongian diterpene derivatives from the aquaculture sponge Spongia officinalis Linnaeus, 1759, Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/abs/10.1080/14786419.2021.1961137
7676 Yaping Tao, Mingzhu Su, Zhixia Duan, et al., Structural and physical properties of trichloroethylene under an external electric field, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4269
7677 Christos Deligkaris, Evan Millam, Edmir O. Wade, et al., Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation, RSC Adv., 11, 26750 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04343a
7678 Bicheng Zhang, Jiaqi Wen, Yuze Zhang, et al., Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1093326321001741
7679 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Intermolecular Interactions Between Serine and C60, C59Si, and C59Ge: A DFT Study, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-770749/v1_covered.pdf?c=1628091753
7680 Mu-Zhen Li, Fei-Yan Li, Qun Zhang, et al., Theoretical Verification of Intermolecular Hydrogen Bond Induced Thermally Activated Delayed Fluorescence in SOBF-Ome, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac1b91/meta
7681 Zirui Wang, Guoxiang Zhao, Weiyin Yan, et al., Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study, J. Phys. Chem. Lett., 12, 7537 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02104
7682 Pingli Lv, Zhe Han, Yaqi Chu, Hairui Ji, A cosolvent pretreatment: effect of solvent–water on enzymatic hydrolysis of glucan, lignin structure, and dynamics, Cellulose (2021) https://link.springer.com/article/10.1007/s10570-021-04121-0
7683 Long Su, Jichao Sun, Feng Ding, et al., Molecular insight into the reversible dispersion and aggregation of graphene utilizing photo-responsive surfactants, Appl. Surf. Sci., 567, 150840 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221019024
7684 Y. Ravi Kumar, Kalim Deshmukh, M. Mohamed Naseer Ali, et al., Structure, morphology and modelling studies of polyvinylalcohol nanocomposites reinforced with nickel oxide nanoparticles and graphene quantum dots, Environ. Res. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013935121011361
7685 N.Elangovan, S.Sowrirajan, Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide, Heliyon (2021) https://doi.org/10.1016/j.heliyon.2021.e07724
7686 Ya-Jie Li, Wei-Rong Cui, Qiao-Qiao Jiang, A general design approach toward covalent organic frameworks for highly efficient electrochemiluminescence, Nat. Commun., 12, 4735 (2021) https://www.nature.com/articles/s41467-021-25013-8& (Multiwfn was not properly cited!)
7687 Rika Tandiana, Nguyen-Thi Van-Oanh, Carine Clavaguéra, Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis, Theor. Chem. Acc., 140, 118 (2021) https://link.springer.com/article/10.1007/s00214-021-02821-1
7688 Saba Zahid, Alvina Rasool, Rao Aqil Shehzad, et al., Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications, J. Mol. Model., 27, 237 (2021) https://link.springer.com/article/10.1007/s00894-021-04867-1
7689 Lara I. Teodoro, Sophia A. Bellia, Matthias Zeller, Patrick C. Hillesheim, Examining the Interactions of a Thermally Robust Task-Specific Phosphonium-based Ionic Compound, Chem. Data. Collect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405830021001142
7690 Xu Chen, Xingyu Ouyang, Jiayi Li, Yi-Lei Zhao, Natural Syringyl Mediators Accelerate Laccase-Catalyzed β-O-4 Cleavage and Cα-Oxidation of a Guaiacyl Model Substrate via an Aggregation Mechanism, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c02501
7691 Jovica Nešić, Ilija N. Cvijetić, Jovica Bogdanov, Aleksandar Marinković, Synthesis and Characterization of Azido Esters as Green Energetic Plasticizers, Propell. Explos. Pyrot. (2021) https://onlinelibrary.wiley.com/toc/15214087/0/0
7692 Zhifeng Ma, Naoki Nakatani, Masahiko Hada, Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26715
7693 Yajie Zhu, Yan Ding, Dongxu Tian, et al., Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides, J. Mol. Model., 27, 238 (2021) https://link.springer.com/article/10.1007/s00894-021-04819-9
7694 Anyao Jiao, Hai Zhang, Lei Luo, et al., DFT study on the interactions between HCN and NO over char, Combust. Flame, 234 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0010218021003680
7695 Li Wang, Sheng-Hui Chen, Di He, Size Dependence of [n]Cycloparaphenylenes (n = 9−20)-Relationship between Aromaticity and Third-Order Nonlinear Optical Properties, J. Phys. Chem. C (2021) https://dx.doi.org/10.1021/acs.jpcc.0c00896
7696 Ke Zhu, Jingkun Wu, Ruiqing Fan, et al., Selective adsorption and detection of p-arsanilic acid on MOF-on-MOF heterostructure induced by nitrogen-rich self-assembly template, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721030643
7697 ЧЕРАНЁВА Анна Михайловна, Involvement of organobromine compounds in the formation of halogen bonds bromo-bromide ligand, Bachelor dissertation of Saint Petersburg State University (2021) https://dspace.spbu.ru/bitstream/11701/32467/2/VKR_Ceraneva.pdf
7698 Yan Huang, Le-Wu Zhan, Qian Zhang, et al., Theoretical research on cage-like furazan-based energetic compounds and its derivatives, J. Mol. Model., 27, 243 (2021) https://link.springer.com/article/10.1007/s00894-021-04849-3
7699 Xiaoyang Liu, C.Heath Turner, Computational Study of the Electrostatic Potential and Charges of Multivalent Ionic Liquid Molecules, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019140
7700 Wu-Ji Lai, Cheng-piao Tian, Jia-Hao Lu, et al., Insights into solvent, spectroscopic and pharmacological properties of rhynchophylline and isorhynchophylline: Experimental, DFT, MD and docking, J. Mol. Liq., 340, 117208 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221019322 (Multiwfn was not properly cited!)
7701 Vaska Petakova, Miroslava Nedyalkova, Joanna Stoycheva, The Interplay between Diradical Character and Stability in Organic Molecules, Symmetry, 13, 1448 (2021) https://www.mdpi.com/2073-8994/13/8/1448/htm
7702 A. M. Kulakova, M. G. Khrenova, Relationship Between Matrix Metalloproteinase-2 Inhibition Constants With APP-IP Oligopeptide and Its Mutant Forms and Electronic Binding Descriptors, Russ. J. Phys. Chem. B, 15, 394 (2021) https://link.springer.com/article/10.1134/S1990793121030246
7703 Min Zhou, Yicheng Xu, Yongliang Cui, et al., Search for Global Minimum Structures of P+2n+1(n = 1–15) Using xTB-Based Basin-Hopping Algorithm, Front. Chem. (2021) https://www.frontiersin.org/articles/10.3389/fchem.2021.694156/full
7704 Xiao-Qin Lu, Hai-Gang Lu, Si-Dian Li, et al., Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species, RSC Adv., 11, 27193 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra05367a
7705 Ting Wan, Lixia Zhou, Ke Gong, et al., Molecular Insights into the separation mechanism of imidazole-based ionic liquid supported membranes, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221018973
7706 Dalal Z. Husein, Reda Hassanien, Mona Khamis, Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study, RSC Adv., 11, 27027 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04754j
7707 Louis-Charl Cloete Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Investigation of Decorated NovelTriazoles as DSSCs in PV Devices, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-758446/v1_covered.pdf?c=1628522731 (Multiwfn was not properly cited!)
7708 Bing Liu, Yongzhong Jia, Zezheng Zhang, et al., Separation of lithium isotopes by crown ether-room temperature ionic liquid-anisole friendly solvent system, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019310
7709 Xin Gao, Juan Chen, Huinan Che, et al., Rationally constructing of a novel composite photocatalyst with multi charge transfer channels for highly efficient sulfamethoxazole elimination: Mechanism, degradation pathway and DFT calculation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721031661
7710 Wanqiang Liu, Qian Liu, Chongchen Xiang, et al., Theoretical exploration of optoelectronic performance of PM6:Y6 series-based organic solar cells, Surf. Interf., 26, 101385 (2021) https://www.sciencedirect.com/science/article/pii/S2468023021004624
7711 Jian Liu, Zongqiu Li, Mengwei Wang, et al., Solid-liquid phase equilibrium of N, N'-Diphenyl thiourea (DPTU) in twelve pure solvents: Solubility determination, correlation, molecular simulation and thermodynamic analysis, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/pii/S0021961421002196
7712 Motahhare Emadoddin, Avat Arman Taherpour, Morteza Jamshidi, Photo-induced electron transfer of [C60 + Abacavir] nano-complex and feasibility of C60 fullerene application as a chemical shift reagent: a DFT/TD-DFT insights, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02360-3
7713 Yifu Chen, Zewei Chang, Jiaxing Zhang, Junbo Gong, Bending for Better: Flexible Organic Single Crystals with Controllable Curvature and Curvature-Related Conductivity for Customized Electronic Devices, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202108441
7714 Rui Wang, Jia Wang, Yu Zhu, et al., A Covalent-Like Feature of Intermolecular Hydrogen Bonding in Energetic Molecules 3,6-Dihydrazino-s-tetrazine (DHT), Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100179
7715 Ranjit Bag, Sourav Gayen, Stutee Mohapatra, et al., Planar triple-decker and capped octahedral clusters of group-6 transition metals, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21003442
7716 Yatao Zou, Pengpeng Teng, Weidong Xu, et al., Manipulating crystallization dynamics through chelating molecules for bright perovskite emitters, Nat. Commun., 12, 4831 (2021) https://www.nature.com/articles/s41467-021-25092-7 (Multiwfn was not properly cited!)
7717 Valentina Ferraro, Roberto Sole, Marco Bortoluzzi, et al., Tris-isocyanide copper(I) complex enabling copper azide-alkyne cycloaddition in neat conditions, Appl. Oragnomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.6401
7718 Yuan Li, Mingxing Shi, Mingzhu Xia, Fengyun Wang, The enhanced adsorption of Ampicillin and Amoxicillin on modified montmorillonite with dodecyl dimethyl benzyl ammonium chloride: Experimental study and density functional theory calculation, Adv. Powder Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0921883121003642
7719 Oksana Fizer, Mykhajlo Filep, Valerii Pantyo, et al., Structural Study and Antibacterial Activity of Cetylpyridinium Dodecyl Sulfate Ion Pair, Biointerf. Res. Appl. Chem., 12, 3501 (2022) https://biointerfaceresearch.com/wp-content/uploads/2021/08/20695837123.35013512.pdf
7720 А.А. Пышкин, Э.М.Хамитов, С.П. Иванов, КОНФОРМАЦИОННЫЙ АНАЛИЗ И ОЦЕНКА ЭЛЕКТРОСТАТИЧЕСКОГО ПОТЕНЦИАЛА5-(1-ПЕНТИЛ-4-МЕТИЛ-1,2,3-ТРИАЗОЛ-4-ИЛ)-6-МЕТИЛУРАЦИЛА, Вестник Башкирского университета, 26, 321 (2021) http://bulletin-bsu.com/arch/files/2021/2/08_6222_Pyshkin_321-326_v2.pdf
7721 Yan Li, Zhilin Li, Zhiqiang Zhang, Mechanism and regio- and stereoselectivity in NHC-catalyzed reaction of 2-bromoenals with β-ketoamides, Mol. Catal., 513, 111790 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121004077
7722 Jiabin Huang, Xiaoqing Wu, Qifeng Hou, et al., Molecular Orbital Insight into the Near-Threshold Photoionization Cross Sections of Monocyclic Substituted Aromatic Compounds, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c01867
7723 Yunjian Cao, Lingling Wang, Ziqi Liu, et al., Theoretical study on the sensing mechanism of chalcone-based fluorescence probe for detecting hydrogen sulfide and biothiols, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03052c/
7724 Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, et al., Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00605
7725 Yongqi Zhao, Jinxiao Dou, Aoran We, et al., Highly efficient and reversible low-concentration SO2 absorption in flue gas using novel phosphonium-based deep eutectic solvents with different substituents, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019528
7726 Sheng-Jie Lu, Evolution of the structural and electronic properties, and dynamical fluxionality of B2Gen−/0 (n = 3–12) clusters: emergence of B2 unit endohedral pentagonal structure and aromaticity at n = 10, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1966112
7727 Fang Yong, Junxia Yang, Zhaomin Wei, et al., Catalyzed Stereo-selective Hydrogenation of Ynamides to Give Enamines: Ethanol as a Hydrogen Donor, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21003454
7728 M. Vimala, S. Stella Mary, R. Ramalakshmi, et al., Computational prediction of polar and non-polar solvent effect on the electronic property of N-BOC- Piperidine-4-Carboxylic acid, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019462
7729 Xin He, Meng Li, Donghai Yu, et al., Conformational changes for porphyrinoid derivatives: an information-theoretic approach study, Theor. Chem. Acc., 140, 123 (2021) https://link.springer.com/article/10.1007/s00214-021-02824-y
7730 Chunlin Xu, Chuang Yao, Shaohui Zheng, Effects of lateral-chain thiophene fluorination on morphology and chargetransport of BDT-T based small molecule donors: A study with multiscale simulations, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/6113c8c742d1652b633ddf79
7731 Guocui Wu, Wenjia Kong, Yue Gao, et al., Removal of chloramphenicol by sulfide-modified nanoscale zero-valent iron activated persulfate: Performance, salt resistance, and reaction mechanisms, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521023481 (Multiwfn was not properly cited!)
7732 Jing Ding, Qingwei Gao, Bingxin Cui, et al., Solar-assisted electrooxidation process for enhanced degradation of bisphenol A: Performance and Mechanism, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621011758
7733 Zhenkang Wang, Haoqing Ji, Luozeng Zhou, et al., All-Liquid-Phase Reaction Mechanism Enabling Cryogenic Li–S Batteries, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c05875
7734 Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin, Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61151439d800ad76b144bf44
7735 Ranjini Sarkar, Tarun Kumar Kundu, Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321001753
7736 Sabir Ali Siddique, Muhammad Arshad, Sabiha Naveeda, et al., Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study, RSC Adv., 11, 27570 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04529f
7737 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Experimental and theoretical studies of new dioxomolybdenum complex: Synthesis, characterization and application as an efficient homogeneous catalyst for the selective sulfoxidation, Inorg. Chim. Acta (2021) https://www.sciencedirect.com/science/article/pii/S0020169321003248
7738 Zhihao Zhou, Qingquan Qiu, Yanxing Zhao, et al., Calculations and analyses of molecular features and properties of nitrogen / carbon tetrafluoride mixture, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002693
7739 Lingfeng Wang, Ying Qian, A SOCT-ISC type photosensitizer coumarin-BODIPY promoted by AIE effect: Mechanism of singlet oxygen generation, simulated PDT in A-549 cells and fluorescence imaging in zebrafish, Dyes Pigments, 195, 109711 (2021) https://www.sciencedirect.com/science/article/pii/S0143720821005775
7740 Wei-Te Lin, Ya-Jyun Shih, Tzu-Jeng Hsu, Wei-Ping Hu, Noble Gas in a Ring, Molecules, 26, 4677 (2021) https://www.mdpi.com/1420-3049/26/15/4677
7741 Suwen Liu, Peng Zhu, Shuhui Zou, Saeideh Ebrahimiasl, Theoretical evaluation of central ring doped Hexa-peri-hexabenzocoronene as Gamma-butyrolactone drug sensors, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X2100270X
7742 Feixiang Ji, Yurong Guo, Mengqi Wang, et al., New insights into ESIPT mechanism of three sunscreen compounds in solution: A combined experimental and theoretical study, Coll. Surf. B, 207, 112039 (2021) https://www.sciencedirect.com/science/article/pii/S0927776521004835
7743 An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level evidence for marine aerosol nucleation of iodic acid and methanesulfonic acid, Preprints (2021) https://acp.copernicus.org/preprints/acp-2021-595/acp-2021-595.pdf
7744 Jun Zhang, Tian Lu, Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/CP/D1CP02805G
7745 Chaima Daghar, Noureddine Issaoui, Houda Marouani, et al., Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101440X
7746 Mrinal Kanti Dash, Subhra Das, Santanab Giri, et al., Comprehensive in silico study on Lithiated Triazine isomers and its H2 storage efficiency, J. Indian Chem. Soc. (2021) https://www.sciencedirect.com/science/article/pii/S0019452221001345
7747 Hai Zhang, Xu-Feng Zang, Yan-Ping Hong, Zhen-E. Chen, Theoretical and photovoltaic investigations of 1,3,5-triazine-based photosensitizers achieving highly efficient DSSCs, Synthetic Met., 280, 116882 (2021) https://www.sciencedirect.com/science/article/pii/S0379677921001880
7748 S. Chithra, G. Mani, M. Kumar, et al., Anti microbial activity, Molecular Profiling, Electronic properties and Molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene– 1,3– diol, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021014289
7749 Shunsaku Yasumura, Taihei Ueda, Hajime Ide, et al., Local structure and NO adsorption/desorption property of Pd2+ cations at different paired Al sites in CHA zeolite, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02668b/
7750 Gaber A. M. Mersal, Hamdy S. El-Sheshtawy, I.S. Yahia, Khaleel I. Assaf, Enhanced Adsorption of CO2 on Cellulose and Chitosan Surface by H2O Co-Adsorption, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002711
7751 Chong Wang, Chen Guo, Conversion of dinitrogen to ammonia by rhenium doped graphyne, Int. J. Hydrogen Energ. (2021) https://www.sciencedirect.com/science/article/pii/S0360319921029116
7752 G. Bharathy, Johanan Christian Prasana, S. Muthu, Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221019954
7753 Nabi Javadi, Mojtaba Rezaeian, Hossein Fakhraian, The conglomerate crystal formation of methoxetamine salts in the presence of some organic achiral anions: a theoretical approach, Supramol. Chem. (2021) https://www.tandfonline.com/doi/full/10.1080/10610278.2021.1961259
7754 Zibo Wu, Mengqi Wang, Yurong Guo, et al., Nonadiabatic Dynamics Mechanism of Chalcone Analogue Sunscreen FPPO-HBr: Excited State Intramolecular Proton Transfer Followed by Conformation Twisting, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c05809
7755 Zhong-Quan Wang, Yi-Rong Liu, Chun-Yu Wang, et al., The nucleation mechanism of succinic acid involved sulfuric acid - dimethylamine in new particle formation, Atmos. Environ. (2021) https://www.sciencedirect.com/science/article/pii/S1352231021005057
7756 Naila Naeem, Tahreem Tahir, Muhammad Ans, et al., Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells, Comput. Theor. Chem., 1204, 113416 (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002747
7757 Umer Yaqoob, Sidra Rafiq, Shafiq-ur Rehman, et al., Designing and Comparative Analysis of 3D Subphthalocyanines Based Non-Fullerene Acceptor Molecules as an Efficient Material for Organic Solar Cells, Optik (2021) https://www.sciencedirect.com/science/article/pii/S0030402621014273
7758 Yumiao Ma, Zhaohong Wang, Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design (2021) https://chemrxiv.org/engage/chemrxiv/article-details/611bd9165322c141b203b92a
7759 Ding-Qiu Dai, Li Song, Yu Liang, et al., Heteroleptic cuprous complexes of a diimine MePBO ligand and their structure influence on phosphorescent color: Syntheses, structure characterizations, properties and TD-DFT calculations, J. Inorg. Gen. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100114
7760 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Synthesis, spectral characterization, SC-XRD, HSA, DFT and catalytic activity of a dioxidomolybdenum complex with aminosalicyl-hydrazone Schiff base ligand: An experimental and theoretical approach, Polyhedron, 208, 115428 (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004101
7761 Agustina Bongioanni, Matías I. Sancho, María S. Bueno, et al., Binary systems of albendazole desmotropes with amino-acids: experimental and theoretical studies, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221020067
7762 Said Tighadouini, Othmane Roby, Salma Mortada, et al., Crystal structure, physicochemical, DFT, optical, keto-enol tautomerization, docking, and anti-diabetic studies of (Z)-pyrazol β-keto-enol derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101437X
7763 Taoufik Rohand, Hicham Ben EL Ayouchia, Hafid Achtak, et al., Design, synthesis, DFT calculations, molecular docking and antimicrobial activities of novel cobalt, chromium metal complexes of heterocyclic moiety-based 1,3,4-oxadiazole derivatives, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.1965031
7764 Arafat Md Yasir, Jie Ma, Xiaoxue Ouyang, et al., Effects of selected functional groups on nanoplastics transport in saturated media under diethylhexyl phthalate co-contamination conditions, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521024371
7765 Yanyun Zhao, Xueli Cheng, Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides, J. Mol. Model., 27, 257 (2021) https://link.springer.com/article/10.1007/s00894-021-04870-6
7766 Mohamed A. Zakariax, Mohammed Alazmi, Kanubhai D. Katariya, et al., Mesomorphic Behaviour and DFT Insight of Arylidene Schiff Base Liquid Crystals and Their Pyridine Impact Investigation, Crystals, 11, 978 (2021) https://www.mdpi.com/2073-4352/11/8/978
7767 Yaoyang Liu, Sheng Liu, Zhibin Liu, et al., A comparative study on the coordination of diglycolamide isomers with Nd(III): extraction, third phase formation, structure, and computational studies, RSC Adv., 11, 27969 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04222j
7768 Andleeb Mehmood, Xiaowei Xu, Waseem Raza, et al., Computational study of the copolymerization mechanism of ethylene with methyl 2-acetamidoacrylate catalyzed by phosphine-sulfonate palladium complexes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02698d/
7769 Shuzhi Hu, Liwen Wang, Xianzhi Yuan, et al., Viologen-Decorated TEMPO for Neutral Aqueous Organic Redox Flow Batteries, Energy Mater. Adv. (2021) https://downloads.spj.sciencemag.org/energymatadv/2021/9795237.pdf
7770 Tingting Zhu, Ping Ning, Influence mechanism of supports for the adsorption and dissociation of H2O and toluene in toluene steam reforming, Appl. Surf. Sci., 569, 151008 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0169433221020651
7771 Yu-Shu Han, Shuhao An, Jialin Dai, et al., Defect-Engineering of Anionic Porous Aromatic Frameworks for Ammonia Capture, ACS Appl. Polym. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsapm.1c00589
7772 Oliver Loveday, Jorge Echeverría, Methyl groups as widespread Lewis bases in noncovalent interactions, Nat. Commun., 12, 5030 (2021) https://www.nature.com/articles/s41467-021-25314-y
7773 Yuchen Bai, Hui Jiang, Yingjie Zhang, et a., Hydrophobic Moiety of Capsaicinoids Haptens Enhancing Antibody Performance in Immunoassay: Evidence from Computational Chemistry and Molecular Recognition, J. Agric. Food Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c03657
7774 Xiao Wu, Dongdong Kang, Nan Liu, et al., Microstructure manipulation in PVDF/SMA/MWCNTs ultrafiltration membranes: Effects of hydrogen bonding and crystallization during the membrane formation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621012314
7775 Linna Liang, Ye Zhong, Yiqiang Xu, et al., Cyanoborohydride (CBH)-based hypergolic coordination compounds for versatile fuels, Chem. Eng. J., 426, 131866 (2021) https://www.sciencedirect.com/science/article/pii/S1385894721034434
7776 Valerii V. Karpov, Aleksandra M. Puzyk, Peter M. Tolstoy, Elena Yu. Tupikina, Hydration of selenolate moiety: Ab initio investigation of properties of OH⋯Se(-) hydrogen bonds in CH3Se(-)⋯(H2O)n clusters, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26733
7777 Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Royoji Sahara, Yoshiuki Kawazoe, Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002802
7778 Saheed A.Ganiyu, Oluwole Ajumobi, Abdulkadir Tanimu, et al., Mechanistic insights into the ultra-deep desulfurization of liquid fuel on date-seed derived hierarchical porous carbon, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/pii/S2468023021004909
7779 H.S. Nagendra Prasad, A.P. Ananda, T.N. Lohith, et al., Design, Synthesis, Molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against superbugs MRSA, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021014629
7780 Haozhong Wu, Ganggang Li, Juanjuan Luo, et al., Tunable Intramolecular Charge Transfer Effect on Diphenylpyrazine-Based Linear Derivatives and Their Expected Performance in Blue Emitters, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202101085
7781 Hang Yao, Lei Ni, Peihong Wu, et al., Thermal hazard and pyrolysis mechanism of tetrazolo[1,5-a]pyridine by TG, DSC, ARC, TG-MS and DFT methods, J. Anal. Appl. Pyrol., 159, 105299 (2021) https://www.sciencedirect.com/science/article/pii/S0165237021002850
7782 Tímea Benkó, Dávid Lukács, Krisztina Frey, et al., Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution? Catal. Sci. Technol. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cy/d1cy01087e/
7783 Jerónimo Laiolo, Priscila Ailin Lanza, Oscar Parravicini, et al., Structure activity relationships and the binding mode of quinolinone-pyrimidine hybrids as reversal agents of multidrug resistance mediated by P-gp, Sci. Rep., 11, 16856 (2021) https://www.nature.com/articles/s41598-021-96226-6
7784 B. Queen Sheeba, M. Sony Michael Mary, M. Amalanathan, C. Besky Job, Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised orbital locator) of 3-Ethoxy Salicilaldehyde, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1962862
7785 Liying Song, Xuan Meng, Jinfeng Zhao, et al., Effects of azole rings with different chalcogen atoms on ESIPT behavior for benzochalcogenazolyl-substituted hydroxyfluorenes, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521008738 (Multiwfn as not properly cited!)
7786 Barbara Bankiewicz, Stephan Kupfer, Piotr Matczak, Tuning the metal–ligand bond in the σ-complexes of stannylenes and azabenzenes, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26741
7787 Bhavya Nelligere Revanna, Mahendra Madegowda, Dithiane Based Boronic Acid as a Carbohydrate Sensor in an Aqueous Solution at pH 7.5: Theoretical and Experimental Approach, J. Fluoresc. (2021) https://link.springer.com/article/10.1007/s10895-021-02791-4
7788 Taisuke Matsuno, Seiya Terasaki, Kanako Kogashi, et al., A hybrid molecular peapod of sp2- and sp3-nanocarbons enabling ultrafast terahertz rotations, Nat. Commun., 12, 5062 (2021) https://www.nature.com/articles/s41467-021-25358-0
7789 Chun-Xiao Jiang, Bo Yu, Ya-Mei Miao, et al., Indole Alkaloids from a Soil-Derived Clonostachys rosea, J. Nat. Prod. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.1c00457
7790 S.Sarala, S.K. Geetha, S.Muthu, Ahmad Irfan, Probing Solvent effect and strong and weak interactions in 2-Nitrophenyl-hydrazine using Independent Gradient Model and Hirshfeld from Wave function calculation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221020699
7791 Ishfaq A. Bhat, Rahul Soman, Brijesh Chandra, et al., 10,15-Bis(ethoxycarbonyl)-5-(4-methoxycarbonylphenyl) B(III)subchlorin: A photosensitizer with high singlet oxygen producing efficiency, J. Porphyr. Phthalocrya. (2021) https://www.worldscientific.com/doi/abs/10.1142/S1088424621501005
7792 Xueliang Li, Xiaoyu Zhang, Jianzhong Chen, et al., The mechanical properties and creep behavior of epoxy polymer under the marine environment: A molecular dynamics investigation, Mater. Today Commun., 28, 102737 (2021) https://www.sciencedirect.com/science/article/pii/S2352492821007285 (Multiwfn was not properly cited!)
7793 Elizabeth A. Recker, David Hardy, Grace I. Anderson, et al., Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents, J. Chem. Phys., 155, 084502 (2021) https://aip.scitation.org/doi/full/10.1063/5.0058165
7794 Dongbo Zhao, Xin He, Meng Li, et al., Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity, Phys. Chem. Chem. Phys., (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02516c/
7795 Zhen Cheng, Zhen-qi Zhang, Qing Ma, et al., A potential insensitive-highly-energetic material through conjugation-promoted N-oxidation strategy, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721035695
7796 Mingna Zheng, Yanwei Li, Weiliang Dong, et al., Computational Biotransformation of Polyethylene Terephthalate by Depolymerase: A QM/MM Approach, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421019853
7797 Hao-Ran Wang, Chong Zhang, Cheng-Guo Sun, et al., Theoretical design of high-nitrogen energetic molecules: Performance prediction of pentazole-based derivatives, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-825139/v1/e477251f-e9d0-45cc-af05-3ae9a6bda5db.pdf?c=1630011169
7798 D.V.Bogdanovich, A.I.Tsar'kova, I.K.Petrushenko, Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study, J. Nano- Electro. Phys., 13, 04026 (2021) https://jnep.sumdu.edu.ua/download/numbers/2021/4/articles/jnep_04026.pdf
7799 Jingwen Yuan, Yingxiang Zhai, Keliang Wan, Sustainable afterglow materials from lignin inspired by wood phosphorescence, Cell Rep. Phys. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S2666386421002538
7800 Chenggang Li, Yingqi Cui, Hao Tian, et al., Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters, Comput. Mater. Sci., 200, 110800 (2021) https://www.sciencedirect.com/science/article/pii/S0927025621005279
7801 Eyad A. Younes, Maryam F. Abdollahi, Anas J. Rasras, Yuming Zhao, Joint experimental and computational studies of a cyanomethylcarbamoyl-bridged pyrene–dinitrobenzene molecular ensemble, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015027
7802 G. Vijayakumari, N. Iyandurai, S. Muthu, et al., Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor, Spectrosc. Lett. (2021) https://www.tandfonline.com/doi/abs/10.1080/00387010.2021.1966474
7803 Suyang Li, Yingxin Sun, Sheng Han, Qianggen Li, A Theoretical Investigation on the Hydrodesulfurization Mechanism of Hydrogenated Thiophene Over Cu-mo Modi, ResearchSquare (2021) https://doi.org/10.21203/rs.3.rs-785978/v1
7804 Soumia Mekahlia, Tahar Douadi, Chitosan–ZnO nanocomposite from a circular economy perspective: in situ cotton-used fabric recycling and the nanocomposite recovering, Polym. Bull. (2021) https://link.springer.com/article/10.1007/s00289-021-03859-8
7805 Xing Gao, Iram Hassan, Yutao Peng, et al., Behaviors and influencing factors of the heavy metals adsorption onto microplastics: A review, J. Clean. Prod., 319, 128777 (2021) https://www.sciencedirect.com/science/article/pii/S0959652621029759 (Multiwfn was not properly cited!)
7806 P. Wu, L. Zhou, S. Xia, L. Yu, Synthesis of luminescent cocrystals based on fluoranthene and the analysis of weak interactions and photophysical properties, Acta Cryst., C77, 551 (2021) https://scripts.iucr.org/cgi-bin/paper?dg3020
7807 Tian Lu, Zeyu Liu, Qinxue Chen, Comment on "18 and 12 – Member carbon rings (cyclo[n]carbons) – A density functional study", Mat. Sci. Eng. B-Adv., 273, 115425 (2021) DOI: 10.1016/j.mseb.2021.115425
7808 Zilin Meng, Zikai Liu, Jiaxuan Fan, et al., Perfluoro octanoic acid-modified magnetic hyperbranched polyamideamine as a sorbent for the extraction of fluorine-containing pesticides from water samples, J. Sep. Sci. (2021) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202100502
7809 Tian Lu, Simple, reliable, and universal metrics of molecular planarity, 27, 263 (2021) https://link.springer.com/article/10.1007/s00894-021-04884-0
7810 Runze Liu, Fangjian Shang, Ying Xiong, et al., A combined experimental and theoretical investigation on the excited state dynamics of 2,4,6-trinitrotoluene (TNT) in DMSO solvent, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01782a/
7811 S. Sarala, S. K. Geetha, S. Muthu, Ahmad Irfan, Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives, J. Mol. Model., 27, 266 (2021) https://link.springer.com/article/10.1007/s00894-021-04877-z
7812 Adnan Ali Khan, Imran Muhammad, Rashid Ahmad, Iftikhar Ahmad, Penta graphene: a superior anode material for Mg-ion batteries with high specific theoretical capacity, Ionics (2021) https://link.springer.com/article/10.1007/s11581-021-04239-y
7813 Zexiu An, Jianfei Sun, Qiong Mei, et al., Unravelling the effects of complexation of transition metal ions on the hydroxylation of catechol over the whole pH region, J. Environ. Sci., 115, 392 (2022) https://www.sciencedirect.com/science/article/pii/S1001074221003156
7814 Zhengran Wang, Qiao Zhou, Bifa Cao, et al., Theoretical study on the mechanism for the ESDPT process of asymmetric Schiff base ligand, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac21c2/meta (Multiwfn was not properly cited!)
7815 Shuguo An, Aiyou Hao, Pengyao Xing, Halogen Bonding Mediated Hierarchical Supramolecular Chirality, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c06178
7816 Xintian Zhao, Gerui Pei, Song Xu, et al., Endohedral group-14-element clusters TM@E9 (TM = Co, Ni, Cu; E = Ge, Sn, Pb) and their low-dimensional nanostructures: A first-principles study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02915k/
7817 Fan Yang, Linlin Yang, Longchang Xu, et al., 3D-printed smartphone-based device for fluorimetric diagnosis of ketosis by acetone-responsive dye marker and red emissive carbon dots, Microchim. Acta, 188, 306 (2021) https://link.springer.com/article/10.1007/s00604-021-04965-0
7818 Mhamad Chrayteh, Ecaterina Burevschi, Donatella Loru, et al., Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02995a/
7819 Shenyang Su, Xiuning Liang, Hua Fang, The effect of different substituent on ESIPT fluorescence features of 2-(2'-hydroxyphenyl)-4-chloro-methylthiazole derivatives: A DFT/TD-DFT study, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac21c6/meta
7820 Mitra Sanie, Ehsan Zahedi, Seyed Hosein Ghorbania, Ahmad Seif, Insights into the kinetics and molecular mechanism of the Newman–Kwart rearrangement, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02966e/
7821 Zhi-Hao Ma, Xian-Yong Wei, Juan Gui, et al., Selective Enrichment of Carbazole from an Anthracene Slag by Extraction: Experiment and Simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021061
7822 Aditi Roy, Ranjoy Das, Debadrita Roy, et al., Encapsulated hydroxychloroquine and chloroquine into cyclic oligosaccharides are the potential therapeutics for COVID-19: insights from first-principles calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101499X?via%3Dihub
7823 Hong Huang, Dong-Xia Zhao, Zhong-Zhi Yang, Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4280
7824 Kono H. Lemke, Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02524d/
7825 Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, et al., An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002887 (Multiwfn was not properly cited!)
7826 Wei Fan, Yi Han, Xuhui Wang, et al., Expanded Kekulenes, J. Am. Chem. Soc., 143, 13908 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c06757
7827 Md Al Mamunur Rashid, Kyusang Ahn, Jonggu Jeon Methodolog, et al., Quantum Mechanical/Molecular Mechanical Approach for the Simulation of UV-Vis Absorption Spectra of π-Conjugated Oligomers, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221021309
7828 Peng Liu, Bing Hu, Yu Li, et al., Double-Regiodetermining-Stages Mechanistic Model Explaining the Regioselectivity of Pd-Catalyzed Hydroaminocarbonylation of Alkenes with Carbon Monoxide and Ammonium Chloride, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01672
7829 Jia Deng, Xiang Zhan, Feng Wu, et al., Fast dechlorination of trichloroethylene by a bimetallic Fe(OH)2/Ni composite, Sep. Purif. Technol., 278, 119597 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621013058
7830 Chunmei Feng, Lin Cheng, Huiyan Ma, et al., Unraveling the Mechanism of Aerobic Alcohol Oxidation by a Cu/pytl-β-Cyclodextrin/TEMPO Catalytic System under Air in Neat Water, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01504
7831 Guanjie Wang, Min Zhang, Yezhi Guan, et al., Desymmetrization of Cyclic 1,3-Diketones under N-Heterocyclic Carbene Organocatalysis: Access to Organofluorines with Multiple Stereogenic Centers, Research, 2021, 9867915 (2021) https://doi.org/10.34133/2021/9867915
7832 Yongpan Tian, Wenwen Chen, Chengcheng Wang, et al., Computational study for the electrophilic reactivity prediction of crown ethers, J. Mol. Liq., 341, 117418 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221021425
7833 Hua Qiang, Mingzhu Xia, Fengyun Wang, et al., The highly specific detection and mechanism of Cu-MOF-74 fluorescent probe to Amino trimethylene phosphonic acid: experimental study and theoretical calculation of quantum chemistry, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021668
7834 C. Dabora Vincy, J. D. Deephlin Tarika, X.D. Divya Dexlin, et al., Exploring the Antibacterial Activity of 1, 2 Diaminoethane Hexanedionic Acid by Spectroscopic, Electronic, ELF, LOL, RDG Analysis and Molecular Docking Studies using DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015167
7835 Jie Zhu, Dejian Shen, Jingjing Xie, et al., Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations, Mol. Simulat. (2021) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1970156
7836 Z. Büyükmumcu, F. Selampinar, Revisiting UF6, NpF6 and PuF6 for Bonding and Molecular Surface Analysis within Density Functional Theory: Comparative Study at Different Theory Levels with the Same Basis Set, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004344
7837 Amlan Jyoti Kalita, Shahnaz Sultana Rohman, Chayanika Kashyap, et al., Boron-Boron Quadruple Bond in Li3B2- and Li4B2 Clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03664e/ (Multiwfn was not properly cited!)
7838 Zeyu Guo, Chenli Wei, Sifan Wang, et al., Crystal Structure Analysis of three (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone Derivatives: Experimental and Theoretical Studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015118 (Multiwfn was not properly cited!)
7839 Yao Li, Xiaoyong Yu, Xin Chen, et al., Underlying mechanisms for the impacts of molecular structures and water chemistry on the enrichment of poly/perfluoroalkyl substances in aqueous aerosol, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721050786
7840 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research on molecular motors based on 4,5-diazafluorenyl coordination motifs, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4277
7841 Xuan Ji, Xiaomei Liu, Muzi Li, et al., Study of the Redox Potentials of Benzoquinone and Its Derivatives by Combining Electrochemistry and Computational Chemistry, J. Chem. Educ. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.1c00136
7842 P.M.Fasila, Ameen Rahana, A.R. Biju, Theoretical investigation of energetic performance and impact sensitivities of nitro and trinitromethyl substituted ozonides of ethylene and cyclopentene, Comput. Theor. Chem., 1205, 113425 (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21002838
7843 Qin Huang, Ping Yu, Li-Hua He, et al., Mononuclear Copper(I) Complexes Bearing 1,3-Bis(diphenylphosphino)propane and Functional 6-Cyano-2,2′-bipyridine Ligands, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015301
7844 Guojun Zhou, Qiqiong Ren, Maxim S. Molokeev, et al., Unraveling the Ultrafast Self-assembly and Photoluminescence in Zero-Dimensional Mn2+-Based Halides with Narrow-Band Green Emissions, ACS Appl. Electron. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaelm.1c00606
7845 Xiumin Liu, Yi Wang, Yuxi Wang, et al., Solvent effect on the excited-state intramolecular double proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole, Photochem. Photobiol. Sci. (2021) https://link.springer.com/article/10.1007/s43630-021-00091-1
7846 Himadri S. Karmakar, Chandan Kumar, Neha Rani Kumar, et al., Polycyclic Arene-Fused Selenophenes via Site Selective Selenocyclization of Arylethynyl Substituted Polycyclic Arenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00689
7847 Fang Wang, Xiaolin Sun, Jianan Zan, et al., Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs, Spectrochim. Acta A, 265, 120344 (2021) https://www.sciencedirect.com/science/article/pii/S1386142521009215
7848 Olatunde P. Olademehin, Thomas L. Ellington, Kevin L. Shuford, Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04597
7849 İskender Muz, Fahrettin Göktaş, Mustafa Kurban, A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene, Phys. E, 135, 114950 (2022) https://www.sciencedirect.com/science/article/pii/S1386947721003209
7850 Hanan A.Al-Ghulikah, Aamal A.Al-Mutairi, Hanan M.Hassan, et al., Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021632
7851 Yuanyuan Wang, Ziqi Hu, Wangqiang Shen, et al., Capturing a Tetratomic Nitrogen Ring cyclo-N4 inside an Aza[ 82 ]fullerene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-816416/v1/197397a4-dfe2-4ed7-a216-4e96382910b1.pdf?c=1630431380
7852 Do Hyeon Kim, Adem H. Kulahlioglu, Hae Wook Han, et al., Tunable Optical Absorption of Graphene Quantum Dots with Transition Metal Adatom, 2021 IEEE 21st International Conference on Nanotechnology (NANO) (2021) https://ieeexplore.ieee.org/abstract/document/9514357
7853 Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan, Molecular Insights on the Dihydrogen Bond Properties of Metal Borohydride Complexes upon Ammoniation, ECS J. Solid State Sc. (2021) https://iopscience.iop.org/article/10.1149/2162-8777/ac232a/meta
7854 Gang Sun, Xin-Hui Wang, Jing Li, et al., Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization, Sci. Rep. 11, 17686 (2021) https://www.nature.com/articles/s41598-021-97229-z
7855 Qian Wang, Zhen Wu, Penghua Qin, et al., Photoregulated Morphological Transformation of Spiropyran Derivatives Achieving the Tunability of Interfacial Hydrophilicity, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c02053
7856 Ali Saberinasab, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the role of polyethylene glycol and cholesterol on the performance of graphene-based nanomaterials in Blood-brain barrier delivery, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S016773222102170X
7857 Aihua Cheng, Rui Wang, Zheng Liu, et al., Charge “Skin Behavior” of Gold Superatoms, J. Phys. Chem. Lett., 12, 8713 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02439
7858 Ke Duan, Yunhui Zhu, Zhang Liu, et al., A Wide-Bandgap, High-Mobility Electron-Transporting Material Containing a 9,9′-Spirobithioxanthene Skeleton, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721037943
7859 Hongbin Zhan, Hengwei Zhang, Yi Wang, et al., Exploring the relationship between the “ON-OFF” mechanism of fluorescent probes and intramolecular charge transfer properties, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521009161
7860 Mengchen Zhang, Peishan Li, Mingjie Li, et al., Controlling assembly behaviors of laminar GO membranes in organic solvents by altering GO-solvent interactions, J. Membrane Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0376738821007857 (Multiwfn was not properly cited!)
7861 Manish Kumar Tripathi, Venkatnarayan Ramanathan, Conformational stability and structural analysis of methanethiol clusters: a revisit, RSC Adv. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA04900C
7862 Lijuan Wang, Jian-Hong Dai, Yan Song, The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03308e
7863 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Role of the Weak Interactions during the 2,4,6-Trinitrophenol Detecting Process of a Fluorescein-Based Sensor, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05600
7864 Mohsen Doust Mohammadi, Hewa Y. Abdullah, George Biskos, Somnath Bhowmick, Effect of Al- and Ga-doping on the adsorption of H2SiCl2 onto the outer surface of boron nitride nanotube: a DFT study, Comptes Rendus. Chimie, 24, 291 (2021) https://comptes-rendus.academie-sciences.fr/chimie/item/CRCHIM_2021__24_2_291_0/
7865 Min Liu, Xun Han, Zhong Huang, et al., Construction Strategies for High-nitrogen M8N60 Complexes with High Detonation Heat and Controllable Stability, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004332
7866 Guang-Bin Shen, Li Xie, Yun-Xia Wang, et al., Quantitative Estimation of the Hydrogen-Atom-Donating Ability of 4-Substituted Hantzsch Ester Radical Cations, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03872
7867 Qingtang Yuan, Yanmin Yu, Zhicheng Sun, Xufeng Song, Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03635
7868 Marco V. Velarde-Salcedo, Joel Sánchez-Badillo, Marco Gallo, Jorge López-Lemus, Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations, RSC Adv., 11, 29394 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04615b
7869 Júlia Barabás, Piero Ferrari, Vladimir Kaydashev, et al., The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters, RSC Adv., 11, 29186 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra03262c
7870 Jie Xue, Jingyi Xu, Jiajun Ren, et al., Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression, Sci. China Chem. (2021) https://link.springer.com/article/10.1007/s11426-021-1096-8
7871 Qinxue Yang, Ying Yan, Xiaofang Yang, et al., The effect of complexation with metal ions on tetracycline degradation by Fe2+/3+ and Ru3+ activated peroxymonosulfate, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721037578
7872 Fateme Nattagh, Sharieh Hosseini, Mehdi D.Esrafili, Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021838
7873 Takashi Kubo, Yuki Suga, Daisuke Hashizume, et al., Long Carbon–Carbon Bonding beyond 2 Å in Tris(9-fluorenylidene)methane, J. Am. Chem. Soc., 143, 14360 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c07431
7874 M. Ferdi Fellah, The reduced graphene oxide/WO3: Sensing properties for NO2 gas detection at room temperature, Diam. Relat. Mater., 119, 108593 (2021) https://www.sciencedirect.com/science/article/pii/S0925963521003563
7875 Daniel J. Oldham, A Multiscale Investigation on the Underlying Mechanisms of Bio-Oil from Swine Manure on the Rejuvenation and Aging Resistivity of Recycled Asphalt Pavement, Dissertation of North Carolina A&T State University (2021) https://www.proquest.com/openview/4117c7496ef8db86865b5236414ab72b/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy (Multiwfn was not properly cited!)
7876 Kurt F. Hoffmann, Anja Wiesner, Carsten Müller, et al., Structural proof of a [C–F–C]+ fluoronium cation, Nat. Commun., 12, 5275 (2021) https://www.nature.com/articles/s41467-021-25592-6
7877 Zhimin Gong, Gaobo Wang, Shuai Shao, et al., Co-degradation of coexisting pollutants methylparaben (mediators) and amlodipine in enzyme-mediator systems: Insight into the mediating mechanism, J. Harzard. Mater., 432, 127112 (2022) https://www.sciencedirect.com/science/article/pii/S030438942102080X (Multiwfn was not properly cited!)
7878 Zichen Zhang, Hengjun Gai, Qun Li, et al., Effect anions on the hydrogenation of nitrobenzene over N-rich Poly(ionic liquid) supported Pd catalyst, Chem. Eng. J., 429, 132224 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721038031 (Multiwfn was not properly cited!)
7879 Aleksandr S. Kazachenko, Feride Akman, Hafedh Abdelmoulahi, et al., Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis, J. Mol. Struct., 342, 117475 (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021991
7880 Imen Sayer, Dege Necmi, Houcine Ghalla, Houcine Naïli, Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015313
7881 Lihong Jia, Jingxiang Yang, Pingping Cui, et al., Uncovering Solubility Behavior of Prednisolone Form II in Eleven Pure Solvents by Thermodynamic Analysis and Molecular Simulation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021000
7882 Chenglong Ru, Tong Zhou, Jin Zhang, et al., Introducing Secondary Acceptors into Conjugated Polymers to Improve Photocatalytic Hydrogen Evolution, Macromolecules (2021) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.1c00705 (Multiwfn was not properly cited!)
7883 T. N. Borodina, V. I. Smirnov, V. Yu. Serykh, I. B. Rozentsveig, π-STACKING INTERACTIONS IN NEW ARYLSULPHONYLAMINE-SUBSTITUTED DERIVATIVES OF IMIDAZO[2,1-b]THIAZOL, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015519
7884 Ayesha Naveed, Rasheed Ahmad Khera, Urwah Azeem, et al., Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications, Mater. Sci. Semicond. Proc., 137, 106150 (2022) https://www.sciencedirect.com/science/article/pii/S1369800121004881
7885 Tehreem Asif, Rasheed Ahmad Khera, Ayesha Naveed, et al., Tuning the Optoelectronic Properties of Naphthodithiophene (NDT) for Designing of A-D-A Type Photovoltaic Materials, Optik (2021) https://www.sciencedirect.com/science/article/pii/S0030402621014698
7886 Xing-Rong Peng, Qian Wang, Hui-Rong Wang, et al., FPR2-based anti-inflammatory and anti-lipogenesis activities of novel meroterpenoid dimers from Ganoderma, Bioorg. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S004520682100715X (Multiwfn was not properly cited!)
7887 Tomohiro Kimura, Shohei Hamada, Takumi Furuta, et al., Synthesis and Properties of ortho-t-BuSO2C6H4-Substituted Iodonium Ylides, Crystals, 11, 1085 (2021) https://www.mdpi.com/2073-4352/11/9/1085/htm
7888 Chenyang Zhang, Yong Zhang, Kun Fan, et al., Diradicals or zwitterions: The chemical states of m-benzoquinone and structural variation after storage of Li ions, CCS Chem. (2021) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.021.202101333
7889 Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, et al., Intramolecular aurophilic interactions in dinuclear gold(i) complexes with twisted bridging 2,2′-bipyridine ligands, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/dt/d1dt02164h
7890 Dugang Chen, Gang Nie, Yecheng Dang, Rational design of near-infrared fluorophores with phenolic D−A type structure and construction of a fluorescent probe for cysteine imaging, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02459k/
7891 Hitler Louis, Izubundu B. Onyebuenyi, Joseph O. Odeya, et al., Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives, RSC Adv., 11, 28433 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra05075c
7892 Kai Zhang, Jianzhong Fan, Chuankui Wang, Lili Lin, High efficient T-shape deep-red thermally activated delayed fluorescence emitter: substitution position effect, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03144a/
7893 Ming-Yang Li, Yi-Qi Pan, Guang-Yan Sun, Yun Geng, Charge Transfer Mechanisms Regulated by the Third Component in Ternary Organic Solar Cells, J. Phys. Chem. Lett., 12, 8982 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02413
7894 Han Shi, Qixin Zhuang, Anna Zheng, et al., Antibacterial Mechanism of N-PMI and the Characteristics of PMMA-co-N-PMI Copolymer, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-872816/v1/7f805020-0ada-4f9c-8353-c4965615d074.pdf?c=1631560114 (Multiwfn was not properly cited!)
7895 Rui Yu, Sudip Pan, Zhong-hua Cui, OsB9−: An Aromatic Osmium-Centered Monocyclic Boron Ring, Front. Chem. (2021) https://www.frontiersin.org/articles/10.3389/fchem.2021.751482/full
7896 Dongdong Feng, Qi Shang, Heming Dong, et al., Catalytic mechanism of Na on coal pyrolysis-derived carbon black formation: Experiment and DFT simulation, Fuel. Process. Technol., 224, 107011 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021002903
7897 Wenjing Yuan, Liqin Zhou, Zhaoqiang Zhang, et al., Synergistic dual-functionalities of starch-grafted-styrene hydrophilic porous resin for efficiently removing bisphenols from wastewater, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039280
7898 Fang Huang, Xiaoxiao Tian, Fangao Hou, et al., Electrostatic repulsion-controlled regioselectivity in nitrene-mediated allylic C–H amidations, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01018b/
7899 Yuangang Xu, Lujia Ding, Feng Yang, et al., LiN5: A novel pentazolate salt with high nitrogen content, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039772
7900 Haixian Ren, Fangjun Huo, Tianruo Shen, et al., Molecular-Dimension-Dependent ESIPT Break for Specific Reversible Response to GSH and Its Real-Time Bioimaging, Anal. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c03376 (Multiwfn was not properly cited!)
Papers recently cited Multiwfn are shown below, the indices are assigned according to publication date. To check full list of previous publications that cited Multiwfn, please click:1~50005001~present
pdf files of nearly all papers that cited Multiwfn can be collectively downloaded here (MEGA netdisk):1~6000th6000~7000thpapers
PS: If you are in China mainland, unfortunately, since MEGA netdisk has been blocked by government, you have to download these papers via the very slow Baidu netdisk:link(password: j8yj).
7901 Prasenjit Das, Pratim Kumar Chattaraj, In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon, Atoms, 9, 65 (2021) https://www.mdpi.com/2218-2004/9/3/65/htm
7902 Atazaz Ahsin, KhurshidAyub, Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K), J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321002023
7903 Yaqi Hou, Qianxiao Wang, Shuli Wang, et al., Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, Chin. Chem. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S1001841721007191
7904 Yulia N. Toikka, Dar’ya V. Spiridonova, Alexander S. Novikov, Nadezhda A. Bokach, Copper(II) Prevents the Saccarine-Dialkylcyanamide Coupling by Forming Mononuclear (Saccharinate)(Dialkylcyanamide)copper(II) Complexes, Inorganics, 9, 69 (2021) https://www.mdpi.com/2304-6740/9/9/69
7905 Andrea Nobili, Luna Pratali Maffei, Alberto Baggioli, et al., On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation, Combust. Flame (2021) https://www.sciencedirect.com/science/article/pii/S0010218021004351
7906 Xiang-Ai Yuan, Congcong Huang, Xiaoyu Wang, et al., Computational Study on the Mechanisms and Origins of Selectivity in Hydroarylation of 1,3-Diyne Alcohol Catalyzed by Di- and Mononuclear Manganese Complexes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00370
7907 Qishi Si, Wanqian Guo, Huazhe Wang, et al., Difunctional carbon quantum dots/g-C3N4 with in-plane electron buffer for intense tetracycline degradation under visible light: Tight adsorption and smooth electron transfer, Appl. Catal. B, 299, 120694 (2021) https://www.sciencedirect.com/science/article/pii/S0926337321008195
7908 Wenbo Sun, Yujie Zheng, Qi Zhang, et al., Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials, J. Phys. Chem. Lett., 12, 884 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02554
7909 Weixin Kong, Bihong Lv, Guohua Jing, et al., How to enhance the regenerability of biphasic absorbents for CO2 capture: An efficient strategy by organic alcohols activator, Chem. Eng. J., 429, 132264 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721038432
7910 Raheleh Omidinia, S. Ali Beyramabadi, Sadegh Allameh, et al., Synthesis, characterization, DFT and antibacterial studies of a novel vitamin B6 Schiff base and its Cu(II) and Zn(II) Complexes, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021015805
7911 Oliver Loveday, Jorge Echeverría, Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/full/10.1021/acs.cgd.1c00853
7912 Khodayar Gholivand, Fahimeh Mohammadpanah, Mahsa Pooyan, Roohollah Roohzadeh, Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016094
7913 Lin Xiong, Yong Pei, Evolution of Electronic Structure of Cuboid Thiolate-Monolayer-Protected Gold Nanocrystals, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06679
7914 I.K. Petrushenko, K.B. Petrushenko, Adsorption of Diatomic Molecules on Nitrogenated Holey Graphene: Theoretical Insights, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/abs/pii/S246802302100523X
7915 Hitler Louis, Linda P. Ifediora, Obieze C. Enudi, et al., Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system, J. Mol. Model., 27, 284 (2021) https://link.springer.com/article/10.1007/s00894-021-04875-1
7916 Haihua Xu, Sidi Zhu, Mingzhu Xia, et al., Three-dimension hierarchical composite via in-situ growth of Zn/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere for efficient naproxen removal, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421021609
7917 Qian-Mei Hou, Da-Gang Zhou, Mechanisms of Ssp3–H functionalization of thiolacetic acid: A density functional theory investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4279
7918 Shuai Zhou, Yanxing Xie, Feiyu Zhu, et al., Amidoxime modified chitosan/graphene oxide composite for efficient adsorption of U(VI) from aqueous solutions, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721013403
7919 Xinze Geng, Xiaoshuo Liu, Xunlei Ding, et al., Mechanochemical Bromination of Unburned Carbon in Fly Ash and Its Mercury Removal Mechanism: DFT Study, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S030438942102166X
7920 Wenjuan Zhao, Chengyang Yu, Jie Zhao, et al., 3D Hydrazone-Functionalized Covalent Organic Frameworks as pH-Triggered Rotary Switches, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102630
7921 Yijin Yuan, Lizhen Feng, Xianqin He, et al., Efficient Removal of PFOA with an In2O3/Persulfate System under Solar Light Via the Combined Process of Surface Radicals and Photogenerated Holes, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421021440
7922 Laiben Gao, Yueyue Feng, Chao Xing, et al., Biphenyl Induced Super-Helix in L-Phenylalanine based Supramolecular Self-Assembly with Dynamic Morphology Transitions, CCS Chem. (2021) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.021.202101284
7923 Xiaorui Zi, Chunmei Liu, Wen Lu, et al., Luminescent mono-and dinuclear copper(I) complexes based on bulky bisphosphino-substituted benzimidazole derivatives, Zeitschrift für anorganische und allgemeine Chemie (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100238 (Multiwfn was not properly cited!)
7924 Yu-Jie Yin, He Zhao, Lingwen Zhang, et al., Color-Tunable Long-Lived Room-Temperature Phosphorescence in a Coordination Polymer Based on a Nonaromatic Ligand and Its Phosphor/Coordination Polymer-Doped Systems, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c01514
7925 Rohini Krishnakumar, Anto James, Rotti Srinivasamurthy Swathi, Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption, Adv. Theory. Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100202
7926 Talapunur Vikramaditya, Shiang-Tai Lin, Novel Donor–Electret–Acceptor Framework for Higher Charge Transfer and Distance of Charge Transfer through Dipole Engineering, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06799
7927 Peng Gao, Zexin Li, Li Feng, et al., Construction of novel MWCNTs/Bi4O5I2 nanosheets with enhanced adsorption and photocatalytic performance for the degradation of tetracycline: Efficiency, mechanism and regeneration, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721039760
7928 Han Hu, Jiayi Li, Ying Tian, et al., Design of High-Barrier and Environmentally Degradable FDCA-Based Copolyesters: Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04687
7929 Chen Liu, Haiyong Zhang, Yonggang Wang, et al., The physical nature of the interaction in DMSO extraction separation of C8H10 isomers/n-decane systems, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03128g/
7930 Tianyu Tang, Jiancheng Yu, Li Yuan, et al., Frontier Orbitals and Active Site of Tea Polyphenol Molecules Epigallocatechin Gallate and Gallocatechin Gallate, Russ. J. Phys. Chem. A, 95, 1857 (2021) https://link.springer.com/article/10.1134/S0036024421090284 (Multiwfn was not properly cited!)
7931 Meriam Tahenti, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02392-9
7932 Jiandong Liang, Mengyao Tang, Liwei Cheng, 2,3-diaminophenazine as a high-rate rechargeable aqueous zinc-ion batteries cathode, J. Colloid Interf. Sci. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021979721015319
7933 Yichuan Chen, Yuqing Cheng, Mengtao Sun, Physical Mechanisms on Plasmon-Enhanced Organic Solar Cells, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07020
7934 Sijie Liao, Jie Fang, Yaqin Li, et al., AIEgen@CB[8] complex as ratiometric fluorescent probe for dual-response of gaseous ammonia and hydrazine with different emission channels, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/pii/S0925400521013174 (Multiwfn was not properly cited!)
7935 Anastasiia M. Afanasenko, Danil V. Krutin, Artur E. Taishev, et al., The impact of the molecular structure on aggregation and solid state luminescence of 2,3-diarylfumaronitriles, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016318
7936 Jian-Gang Xu, Yun-Fan Yan, Xiao-Zhen Li, et al., A new sensitive structural motif inlaying the azides and tetrazole-based rigid 3D energetic MOFs: Highly sensitive primary explosives with excellent thermal stability, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721040298
7937 Ming-Yang Li, Ming-Yue Sui, Jiu-Chang Huang, et al., Three-Dimensional Symmetry Decides the Description of the Energy of Charge-Transfer State in Organic Solar Cells, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c02130
7938 Yasen Dai, Zhengrun Chen, Xingyi Liu, et al., Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular dynamics simulation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621014246 (Multiwfn was not properly cited!)
7939 Dencho Mihov, Rumyana Yankova, Crystal structure, IR investigation and interpretation of interactions in cobalt selenate pentahydrate, Chem. Data Collec. (2021) https://www.sciencedirect.com/science/article/pii/S2405830021001300
7940 Huiji Li, Haijie Sun, Na Liu, et al., Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates, Spectroscopy and Spectral Analysis, 41, 2071 (2021) http://www.gpxygpfx.com/CN/abstract/abstract12099.shtml (Multiwfn was not properly cited!)
7941 Yuqing Fei, Zhengjian Chen, Jiliang Zhang, et al., Thiazolium-based ionic liquids: Synthesis, characterization and physicochemical properties, J. Mol. Liq., 342, 117553 (2021) https://www.sciencedirect.com/science/article/pii/S0167732221022789
7942 Vinay Kishnani, Anshul Yadav, Kunal Mondal, Ankur Gupta, Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies, Energies, 14, 5738 (2021) https://www.mdpi.com/1996-1073/14/18/5738 (Multiwfn was not properly cited!)
7943 Anju Saini, Raj Pal Sharma, Parmjeet Kaur, et al., Synthesis, characterization, X-ray structural analysis, DFT and BSA binding study of a Zn(II) complex, [Zn(II)Cl2(nia)2].2nia, J. Coord. Chem. (2021) https://www.tandfonline.com/doi/abs/10.1080/00958972.2021.1973668
7944 Hong Li, Jiajun Guo, Yuhao Zhang, et al., Influence of solvent structure on the extraction of aromatics from FCC diesel and computational thermodynamics study, Fuel, Process. Technol., 224, 107021 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021003003
7945 Peng Yu, Mengxiang Fang, Shuai Ma,et al., Quantitative evaluation of coupling effects of pore structures and metal loadings on catalytic hydrogenation of tar model reactants over sulfided NiMo/γ-Al2O3 catalysts: Role of segmented catalytic active phase volumes, Fuel, Process. Technol., 224, 107008 (2021) https://www.sciencedirect.com/science/article/pii/S0378382021002873
7946 Natarajan Sathiyamoorthy Venkataramanan, Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01827-6
7947 Eminegül Genc Acar, A. Celil Yüzer, Gülbin Kurtay,, et al., Improving the Photocatalytic Hydrogen Generation Using Nonaggregated Zinc Phthalocyanines, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c02102
7948 Li Zhang, Ya-Ling Ye, Xiang-Hui Li, et al., On the potential of all-boron fullerene B40 as a carrier for anti-cancer drug nitrosourea, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221022571
7949 Yuqing Ni, Yong Pan, Juncheng Jiang, et al., Predicting both lower and upper flammability limits for fuel mixtures from molecular structures with same descriptors, Process Saf. Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0957582021004894
7950 John A. Agwupuyek, Hitler Louis, Obieze C.Enudi, et al., Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane, Mater. Chem. Phys., 275, 125239 (2022) https://www.sciencedirect.com/science/article/pii/S0254058421010221
7951 Arnav Paula, Renjith Thomas, Evidence of sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols on complexation with water using quantum mechanical methods, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/613d4d4327d906556d8523a2
7952 Zhipeng Yin, Li Ye, Wen Zhong, Chuanyong Jing, Thiolation of trimethylantimony: Identification and structural characterization, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421022275
7953 M. A. Bondarenko, A. S. Novikov, K. V. Chernova, et al., 2-METHYLPYRIDINIUM SALT OF PENTAIODOBENZOIC ACID: ROLE OF THE HALOGEN BOND IN THE FORMATION OF A CRYSTAL PACKING, J. Struct. Chem., 62, 1237 (2021) https://link.springer.com/article/10.1134/S0022476621080096
7954 Shiming Zhang, Qianhao Pan, Yapei Wang, et al., Sunlight-Controlled CO2 Separation Resulting from a Biomass-based CO2 Absorber, Green Energy Environ. (2021) https://www.sciencedirect.com/science/article/pii/S246802572100162X
7955 Allane C. C. Rodrigues, Lilian T. F. de M. Camargo, Yago Francisco Lopes, et al., Aqueous Solvation Study of Melatonin Using Ab Initio Molecular Dynamics, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221021759
7956 Kaipeng Tu, Ling Liu, Xiuhui Zhang, R. Bruce King, Tetrahedral Cyclopentadienylmetal Carbonyl Clusters of Manganese and Chromium: A Theoretical Study, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01200
7957 Cemal Parlak, Özgür Alver, Cecil N.M. Ouma, et al., Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In Silico Insights, Drug Res. (Stuttg) https://www.thieme-connect.com/products/ejournals/abstract/10.1055/a-1585-1323
7958 M. V. Bykov, Z. D. Abramov, T. S. Orlov, et al., STRUCTURE AND CATALYTIC PROPERTIES OF (ACETYLACETONATO-κ2O,O′)BIS(TRI(2-FURYL)PHOSPHINE) PALLADIUM(II) TETRAFLUOROBORATE, J. Struct. Chem., 62, 1218 (2021) https://link.springer.com/article/10.1134/S0022476621080072
7959 M. Ganesan, S. Paranthaman, DISPERSION-CORRECTED DENSITY FUNCTIONAL THEORY STUDIES ON GLYCOLIC ACID-METAL COMPLEXES, J. Struct. Chem., 62, 1167 (2021) https://link.springer.com/article/10.1134/S0022476621080023
7960 Yiying Wang, Tianxin Bai, Peng Song, et al., New insight into the fluorescence mechanism in a fluorescent probe for detecting Zn2+ and CN− through theoretical calculations, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221022637
7961 Masoome Sheikhi, Siyamak Shahab, Ebrahim Balali, et al., Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations, Bull. Korean Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/bkcs.12394
7962 Hong Li, Jiajun Guo, Yuhao Zhang, et al., Research on separation of aromatics from FCC diesel using organic solvent: A combination of experiments and quantum chemical calculations, Fuel, 308, 121982 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121018585
7963 Aysha Fatima, Meenakshi Singh, Neha Agarwal, et al., Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of Trans-4-Hydroxy-L-Proline by DFT method, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S016773222102273X
7964 He Bian, Fang Xu, Aiting Kan, et al., Insight into the Mechanism of Asphaltene Disaggregation by Alkylated Treatment: an Experimental and Theoretical Investigation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023011
7965 Rui Yang, Zhen Dong, Yaxin Liu, et al., Construction of new framework of 1,3,4-oxadiazole energetic compounds using 1,1-dichloro-2-nitroethylene: Design of high-performance molten-cast explosives, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S138589472104081X
7966 Anton V. Rozhkov, Eugene A. Katlenok, Margarita V. Zhmykhova, et al., Metal-Involving Chalcogen Bond. The Case of Platinum(II) Interaction with Se/Te-Based σ-Hole Donors, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c06498
7967 Xinghui Jin, Luhao Liu, Jianhua Zhou, Bingcheng Hu, Design and Selection of Pyrazolo[3,4-d][1,2,3]Triazole-based High-energy Materials, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-873428/v1/54db4de2-9617-40dc-8ea4-b6f4cc371fca.pdf?c=1631889587 (Multiwfn was not properly cited!)
7968 O. S. Borodina, E. V. Bartashevich, Atomic Dipole Polarization in Predictions of Chemical Shifts of Amide and Pyrrolidine Protons, В естник ЮУрГУ. Серия «Химия»., 13, 91 (2021) https://vestnik.susu.ru/chemistry/article/view/11254
7969 Giang Nguyen, Computational Chemistry Study of Iron-Based Complexes for Aqueous Redox Flow Batteries, B.S. Dissertation of Texas A&M University (2021) https://www.proquest.com/openview/be5fd358f70e64b9d4d29c0bac636fe0/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy (Multiwfn was not properly cited!)
7970 Siddhi Kediya, Anu Manhas, Prakash C. Jha, Benzothiazole-based chemosensor: a quick dip into its anion sensing mechanism, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4283
7971 María Paz Oyarzúna, Nataly Silva, Diego Cortés-Arriagada, et al., Enhancing the Electrocatalytic Activity of Fe Phthalocyanines for the Oxygen Reduction Reaction by the Presence of Axial Ligands: Pyridine-functionalized Single-Walled Carbon Nanotubes, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S001346862101553X
7972 Yongli Song, Luyi Yang, Jiawen Li, et al., Synergistic Dissociation-and-Trapping Effect to Promote Li-Ion Conduction in Polymer Electrolytes via Oxygen Vacancies, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202102039
7973 Galina Polotskaya, Mikhail Goikhman, Irina Podeshvo, et al., Prospects of co-poly(biquinoline-hydrazide-imide)s for separation of benzene-isopropanol mixture via pervaporation, Appl. Polym. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/app.51646
7974 Han Dang, Guangwei Wang, Chunmei Yu, et al., Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03866
7975 M.Vimala, S.Stella Mary, R.Ramalakshmi, et al., Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023333
7976 Claire C. Cody, H. Ray Kelly, Brandon Q. Mercado, et al., Distorted Copper(II) Complex with Unusually Short CF···Cu Distances, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01958
7977 Yaqi Zhao, Lin Zhang, Zhewei Li, et al., Theoretical study on the mechanism of C-N and C-C coupling to form indole catalyzed by Pd(OAc)2, Mol. Catal., 515, 111895 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121005125
7978 Siyuan Chen, Chen Yang, Chengguo Sun, et al., Synthesis and characterization of the layered insensitive pentazolate salts based on two triazolium isomers, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016495
7979 Shenyang Su, Guotao Sun, Xiuning Liang, Hua Fang, Effectively controlling the ESIPT behavior and fluorescence feature of 2-(2′-hydroxyphenyl)-4-chloromethylthiazole by changing its π-conjugation: A theoretical exploration, J. Photochem. Photobiol. Chem. A, 422, 113548 (2021) https://www.sciencedirect.com/science/article/pii/S1010603021004172
7980 Samuel Boobier, Yufeng Liu, Krishna Sharma, et al., Predicting Solvent-Dependent Nucleophilicity Parameter with a Causal Structure Property Relationship, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00610
7981 Jasna Alić, Roman Messner, Florian Lackner, et al., London dispersion dominating diamantane packing in helium nanodroplets, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP03380H
7982 Yujia Huo, Hongqing Zhu, Xin He, et al., Quantum Chemical Calculation of the Effects of H2O on Oxygen Functional Groups during Coal Spontaneous Combustion, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03673
7983 Wenjing Qiu, Yajun He, Liuyi Li, et al., Donor–Acceptor Pairs in Covalent Organic Frameworks Promoting Electron Transfer for Metal-Free Photocatalytic Organic Synthesis, Langmuir (2021) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.1c01801
7984 Komal Desai, Swapnil Dharaskar, Jalaja Pandya, Satyam Shinde, Ultrasound-assisted extractive/oxidative desulfurization of oil using environmentally benign trihexyl tetradecyl phosphonium chloride, Environ. Technol. Inno. (2021) https://www.sciencedirect.com/science/article/pii/S2352186421006131
7985 Sainan Zhou, Maohuai Wang, Shuxian Wei, et al., Multi-objective optimization of alkali/alkaline earth metals doped graphyne for ultrahigh-performance CO2 capture and separation over N2/CH4, Mater. Today Phys., 21, 100539 (2021) https://www.sciencedirect.com/science/article/pii/S2542529321002005
7986 Xiaojie Zhang, Jinchen Zhao, Yan Zhao, et al., Engineering Zwitterionic Barrier by Squaraine-based Porous Organic Framework Fiber for Superior Lithium-Sulfur Batteries, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/pii/S0013468621015668
7987 Yasuhiro Ohtomo, Ken Ishiwata, Shingo Hashimoto, et al., Revisiting Dehydrothiopheno[12]annulenes: Synthesis, Electronic Properties, and Aromaticity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00888
7988 Guanju Zhang, Lixin Zhang, Qi Wang, et al., Extraction and separation of Pd(II)/Pt(IV) by neutral sulfur-containing extractant from hydrochloric acid medium, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03140f/
7989 Chang-ting Wang, Jinfan Chen, Jiayuan Xu, et al., Selective visible light reduction of carbon dioxide over iridium(III)-terpyridine photocatalysts, Mater Today Chem., 22, 100563 (2021) https://www.sciencedirect.com/science/article/pii/S2468519421001439
7990 De-Jing Li, Qiao-hong Li, Zi-Rui Wang, et al., Interpenetrated Metal-Porphyrinic Framework for Enhanced Nonlinear Optical Limiting, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c07803
7991 Ben-Chao Zhu, Ping-Ji Deng, Jia Guo, et al., A single palladium atom immerses in magnesium clusters: PdMgn (n=2-20) clusters DFT study, New J. Phys. (2021) https://iopscience.iop.org/article/10.1088/1367-2630/ac2853/meta
7992 Qing Yang Li, Yan Fei Hu, Song Guo Xi, et al., Structural and electronic properties of neutral and anionic magnesium clusters doped with two barium atoms, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023473
7993 Petr I. Matveev, Pin-Wen Huang, Anna A. Kirsanova, et al., Way to Enforce Selectivity via Steric Hindrance: Improvement of Am(III)/Eu(III) Solvent Extraction by Loaded Diphosphonic Acid Esters, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01432
7994 Chen Liu, Di Zhao, Haiyong Zhang, et al., Cumene extraction separation from alkanes using DMSO: Influence of the alkane structure, Fluid Phase Equilibr. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0378381221002995
7995 Rania Zaier, Sahbi Ayachi, Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations, Solar Cells - Theory, Materials and Recent Advances (2021) https://www.intechopen.com/chapters/74306
7996 Faizan Ullah, Khurshid Ayub, Tariq Mahmood, High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/pii/S0360319921035436
7997 Hongbin Zhan, Hengwei Zhang, Junjie Jiang, et al., Explore the influence of intramolecular hydrogen bond formation sites on the fluorescence mechanism, Chin. Phys. B (2021) https://iopscience.iop.org/article/10.1088/1674-1056/ac29ad/meta
7998 Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Vali Alizadeh, et al., Density Functional Theory Investigation into the Interaction of Deep Eutectic Solvents with Amino Acids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023497
7999 Yunan Zhang, Yu Duan, Jin Su, et al., Inspiration for revival of old drug: Improving solubility and avoiding hygroscopicity of pipemidic acid by forming two pharmaceutical salts based on charge-assisted hydrogen bond recognitions, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03314j/
8000 Jinyu Zhao, Lin Li, Wenmin Wang, et al., Modulation of mechanofluorochromism based on carboxylic acid esters compounds bearing triphenylamine and pyrene with different substituents, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321006116
8001 G. Jeyanthi, T. Karthick, T. Joselin Beaula, et al., Exploration of Structural insights, spectroscopic assignments of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H) one, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021016872
8002 Foroogh Arkan, Mohammad Izadyar, Theoretical prediction of voltage-current behavior and other photovoltaic properties of natural flavonoid-based solar cells, Solar Energy, 228, 89 (2021) https://www.sciencedirect.com/science/article/pii/S0038092X21007957
8003 Congtao Wen, Yulong Shi, Yunxiang Lu, et al., 2Ch–2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05439
8004 Zishuo Yan, Feng Zhang, Xiaoyan Liu, et al., Molecular Cage-Mediated Radial Gradient Porous Sponge Nanofiber for Selective Adsorption of a Mustard Gas Simulant, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c09849
8005 R. Moreno-Fuquen, K. Arango-Daraviña, A. R. Kennedy, Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia, Acta Cryst., C77 (2021) https://scripts.iucr.org/cgi-bin/paper?eq3001
8006 Reyes Nuñez-Franco, Gonzalo Jiménez-Osés, Jesus Jimenez-Barbero, et al., Unveiling the role of pyrylium frameworks on π-stacking interactions: A combined ab initio and experimental study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02622d/
8007 Ámison Rick L. Silva, Carlos A. Martínez-Huitle, Theoretical studies of dimers and properties of the corrosion inhibitor profile for semicarbazones and thiosemicarbazones, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221023850 (Multiwfn was not properly cited!)
8008 Yuxin Xie, Nian Liu, Xin Li, et al., The Influence of Single-Atom Fe2+/3+N4 Spin State on the Electroreduction of CO2 to CO/HCOOH by Analyzing Proton/Electron Transfer Mechanisms and Free Energy Evolutions, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c06963
8009 Nguyễn Minh Thảo, Nguyễn Thị Ngọc Trăm, Nguyễn Thị Lan Hương, Bùi Thọ Thanh, An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption, Vietnam Journal of Catalysis and Adsorption, 10, 64 (2021) https://chemeng.hust.edu.vn/vjca/index.php/jca/article/view/2021.030
8010 Duy Quang Dao, Thi Chinh Ngo, Thi Thuy Huong Le, et al., SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04957
8011 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases, ACS Catal., 11, 12394 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c03169
8012 Xinrui Chen, Robert Pollice, Bing Li, et al., Fast Reverse Intersystem Crossing Over 107 s-1 in Organic Emitters with Inverted Singlet-Triplet Gap via Intramolecular Through Space Charge Transfer, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/614c5f021df4a1ee66796e74
8013 Jian-Shuo Zhao, Zhi-Yong Huang, Guo-Feng Jin, et al., Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, Propellants Explos. Pyrotech. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.202100168
8014 Mingbin Yuan, Osvaldo Gutierrez, Mechanisms, challenges, and opportunities of dual Ni/photoredox-catalyzed C(sp2)–C(sp3) cross-couplings, WIREs Comput Mol Sci., e1573 (2021) https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1573
8015 Wei Fan, Taisuke Matsuno, Yi Han, et al., Synthesis and Chiral Resolution of Twisted Carbon Nanobelts, J. Am. Chem. Soc., 143, 15924 (2021) https://pubs.acs.org/doi/10.1021/jacs.1c08468
8016 N.Ramanathan, M.Bootharajan, G.V.S. Ashok Kumar, et al., Interaction of Krypton and Xenon with Sodium and Activated Charcoal: Identification and Modeling using Gas chromatography and Density Functional Theory, J. Nucl. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022311521005493
8017 Lian Zeng, Junyan Li, Chen Qiao, et al., Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation, J. Chin. Chem. Soc. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100307
8018 Yanghao Yan, Yuting Chu, Muhammad Asim Khan, et al., Facile immobilization of ethylenediamine tetramethylene-phosphonic acid into UiO-66 for toxic divalent heavy metal ions removal: An experimental and theoretical exploration, Sci. Total Environ., 806, 150652 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0048969721057302
8019 Jie Lv, Yinfu Lu, Jinglan Wang, et al., Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101766X
8020 Ruoyu Yang, Chao Wu, Saeideh Ebrahimiasl, Application of borophene as catechol sensor: a computational study, J. Mol. Model., 27, 310 (2021) https://link.springer.com/article/10.1007/s00894-021-04929-4
8021 Cai-bin Zhao, Lin Li, Ling-xia Jin, et al., Efficient improvement of W05-based dyes by inserting auxiliary electron acceptors for dye-sensitized solar cells: A theoretical investigation, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4290
8022 Ravi S. Vithalani, Chetan K. Modi, Vaishali Sharma, et al., DFT assisted study on activation of surface acidic –COOH debris in graphene oxide supported catalyst for benzyl alcohol oxidation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017488
8023 Qiuchen Lu, Qungui Wang, Peng Song, et al., PCDTBT8-doped PffBT4T-2OD-based ternary solar cells with enhanced open-circuit voltage, fill factor and charge separation efficiency, Solar RRL (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202100670
8024 Jian-Zhi Xu, Meng-Yang Li, Song Xu, et al., Designing stable closo-B12 dianions in silico for Li- and Mg-ion battery applications, Inorg. Chem. Front. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/QI/D1QI00994J
8025 Jing-Ru Li, Jian-Guo Zhang, et al., Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds, J. Mol. Model., 27, 308 (2021) https://link.springer.com/article/10.1007/s00894-021-04935-6 (Multiwfn was not properly cited!)
8026 Lorena Placer, Laura Estévez, Isela Lavilla, et al., Assessing citric acid-derived luminescent probes for pH and ammonia sensing: A comprehensive experimental and theoretical study, Anal. Chim. Acta, 1186, 339125 (2021) https://www.sciencedirect.com/science/article/pii/S000326702100951X
8027 Shideng Yuan, Shasha Liu, Yingzhe Du, et al., Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles, Chemosphere, 287, 132430 (2022) https://www.sciencedirect.com/science/article/pii/S0045653521029027
8028 Kelvyn M. L. Rocha, Érica C. M. Nascimento, João B. L. Martins, Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein, J. Mol. Model., 27, 309 (2021) https://link.springer.com/article/10.1007/s00894-021-04925-8
8029 Tingting Cao, Munan Zhao, Chongwei Cui, DFT Studies on the Antiradical Potential of Phenolic Compounds, J. Harbin Inst. Technol., 28, 28 (2021) http://hit.alljournals.cn/html/jhit_cn/2021/2/20210204.html
8030 Yue Ren, Ming-Yang Li, Yun Geng, et al., Non-Radiative Recombination of Triplet Charge-Transfer State as the Key of Limiting Efficiency Mediates the Positive Relevance of JSC and VOC, ResearchSquare (2021) https://www.researchsquare.com/article/rs-942912/v1
8031 Abel Idrice I ADJIEUFACK, Jean Moto Ongagna, Joseline Flore KENMOGNE KENMOGNE, Ibrahim M. Mbouombouo Ndassa, Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory., New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04121e/
8032 Arelly Cantón-Diaz, Blanca M.Muñoz-Flores, Jessica Berrones-Reyes, et al., Organotin compounds bearing C3-symmetric Schiff base: Microwave-assisted multicomponent synthesis and their photophysical properties, J. Organomet. Chem., 954-955, 122111 (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21004320
8033 Eman Nabil, Ahmed A. Hasanein, Rua B. Alnoman, Mohamed Zakaria, Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00739
8034 Tuan Dinh, Nguyen Minh Thong, Dinh Quy Huong, Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach, J. Chem. (2021) https://www.hindawi.com/journals/jchem/2021/7675971/
8035 Haibo Li, Yanna Wang, Zhenghe Wei, et al., Tunable copper complexes with functional ligands: A promising strategy for green primary explosives, Chem. Eng. J., 430, 132739 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721043175
8036 Si-Mei Zhang, Qun-Yan Wu, Li-Yong Yuan, et al., Theoretical insights into the substitution effect of phenanthroline derivative ligands on the extraction of Mo (VI), Sep. Purif. Technol., 280, 119817 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015240
8037 Nikolay V. Tkachenko, Anastasiia A. Tkachenko, Vladimir A. Kulyukin, Alexander I. Boldyrev, DFT Study of Microsolvated [NO3·(H2O)n]− (n = 1–12) Clusters and Molecular Dynamics Simulation of Nitrate Solution, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07206
8038 Dario Dabić, Marko Hanževački, Irena Škorić, et al., Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721057727
8039 Linjian Wang, Yucun Liu, Suming Jing, et al., Molecular design and performance prediction of pyrimidine energetic compounds, New Chem. Mater., 49, 179 (2021) https://www.hgxx.org/CN/Y2021/V49/I9/179
8040 Pengcheng Zhao, Linzi Huang, Hui Wang, et al., An ultrasensitive high-performance baicalin sensor based on C3N4-SWCNTs/reduced graphene oxide/cyclodextrin metal-organic framework nanocomposite, Sens. Actuat. B, 350, 130853 (2022) https://www.sciencedirect.com/science/article/pii/S0925400521014210
8041 Jianing Li, Juan Chen, Yanhui Ao, et al., Prominent dual Z-scheme mechanism on phase junction WO3/CdS for enhanced visible-light-responsive photocatalytic performance on imidacloprid degradation, Sep. Purif. Technol., 281, 119863 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015707
8042 Rodolfo Moreno-Fuquen, Kevin Arango-Daraviña, Alan R. Kennedy, Synthesis, Spectroscopic Characterization, Structural Studies, Thermal andMolecular Docking of N-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)-pyrimidin-2-amine, a precursor for drug design against Chronic Myeloid Leukemia, Acta Cryst., C77, 621 (2021) https://scripts.iucr.org/cgi-bin/paper?S2053229621009487
8043 Khadija Asif, Mehvish Perveen, Rasheed Ahmad Khera, et al., Computational and theoretical study of graphitic Carbon Nitride (g-C3N4) as a Drug Delivery Carrier for Lonidamine drug to treat cancer, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003170
8044 Patrick McArdle, Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package, J. Appl. Cryst., 54, 1535 (2021) https://journals.iucr.org/j/issues/2021/05/00/oc5011/index.html
8045 S. SENTURK DALGIC, F. KANDEMIRLI, DFT based calculations of Acid Molecules on 2D C3N nanosheets: QTAIM, NCI Analysis, J. Mater. Electron. Device., 5, 1 (2021) http://www.dergi-fytronix.com/index.php/jmed/article/view/157
8046 Gerardo Concilio, Carmine Gaeta, Paolo Della Sala, et al., Chirality Transfer in a Calixarene-Based Directional Pseudorotaxane Complex, Chemistry, 3, 1089 (2021) https://www.mdpi.com/2624-8549/3/3/79
8047 Teng Zhang, Xiang Li, Chong Zhang, et al., Thermal Decomposition Mechanism and Energy Release Law of Novel Cyclo-N5–-Based Nitrogen-Rich Energetic Salt, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06296
8048 Jinyu Shen, Xiuxiu Wu, Jingsong Yu, et al., Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: A computational study under explicit solvent model, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03191k/
8049 Diego López-Carballeira, Antonio Cammarata, Tomáš Polcar, Revisiting the electronic nature of nanodiamonds, Diam. Relat. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0925963521003903
8050 R. Keruckiene, N. Kusas, L.Dvylysa E.Skuodis, et al., Derivatives of Bis(trifluoromethyl)biphenyl and Various Donor Noieties Exhibiting Dual State Emission, J. Lumin., 241, 118502 (2022) https://www.sciencedirect.com/science/article/pii/S0022231321006189 (Multiwfn was not properly cited!)
8051 Ying Chen, Chengxiang Shi, Tinghao Jia, et al., Catalytic synthesis of high-energy–density jet-fuel-range polycyclic fuel by dimerization reaction, Fuel, 308, 122077 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121019530 (Multiwfn was not properly cited!)
8052 Yinfu Lu, Xin Li, Jinglan Wang, et al., Synthesis, characterization and DFT studies of luminescent copper(I) complexes containing pyridine-imidazole ligands with tunable π-conjugation system via variation of polyaromatic groups, J. Photochem. Photobiol. A, 422, 113566 (2022) https://www.sciencedirect.com/science/article/pii/S1010603021004354
8053 Adnan Ali Khan, Mehdi D. Esrafili, Rashid Ahmadab, Iftikhar Ahmad, Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation, Polyhedron, 210, 115497 (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004794
8054 Song Guo, Chaoxiong Guo, Zhao Lu, et al., A Novel Phosphorescent Iridium(III) Complex Bearing Formamide for Quantitative Fluorine Anion Detection, Crystals, 11, 1190 (2021) https://www.mdpi.com/2073-4352/11/10/1190
8055 Meng Huo, Yawen Bian, Chunyang Yu, et al., Sulfanion-initiated open-vessel anionic ring-opening polymerization (AROP) of N-sulfonyl aziridines, Sci. China Chem., 64, 1778 (2021) https://link.springer.com/article/10.1007/s11426-021-1053-y
8056 Ranyun Xu, Hang Ren, Tongtong Chi, et al., Ozone oxidation of 2,4,6-TCP in the presence of halide ions: Kinetics, degradation pathways and toxicity evaluation, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521028150
8057 Shengli Zhang, Yanbo Pei, Menglin Li, et al., Insight into the adsorption of Cr(VI) on Functionalized Carboxymethyl Cellulose-based Sponge via experiment and theoretical calculation, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04012j/
8058 Guannan Li, Yiqiu Tan, The construction and application of asphalt molecular model based on the quantum chemistry calculation, Fuel, 308, 122037 (2022) https://www.sciencedirect.com/science/article/pii/S001623612101913X
8059 Abida Ashraf, Muhammad Islam, Muhammad Khalid, et al., Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media, Sci. Rep., 11, 19242 (2021) https://www.nature.com/articles/s41598-021-98400-2
8060 Wenhui Zhang, Xican Li, Yujie Hua, et al., Antioxidant Product Analysis of Hulu Tea (Tadehagi triquetrum), New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj02639a/
8061 Min Tao, Liu Wen, Dayujia Huo, et al., Solvent Effect on Excited-State Intramolecular Proton-Coupled Charge Transfer Reaction in Two Seven-Membered Ring Pyrrole-Indole Hydrogen Bond Systems, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07438
8062 Kadri Rayene, Djellala Imane, Bouhadiba Abdelaziz, et al., Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations, J. Mol. Struct., 1249, 131565 (2022) https://www.sciencedirect.com/science/article/pii/S0022286021016938
8063 Jun Luo, Changzheng Fan, Lin Tang, et al., Reveal Brønsted–Evans–Polanyi relation and attack mechanisms of reactive oxygen species for photocatalytic H2O2 production, Appl. Catal. B, 301, 120757 (2022) https://www.sciencedirect.com/science/article/pii/S0926337321008821
8064 Saiqin Meng, Xiaolong Fu, Zhejun Wang, et al., Study on the reaction mechanism of CH2O + NO2 transformed by PbO/SnO in double-base propellants through theoretical calculation and experiment, Combust. Flame, 236, 111768 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005113
8065 Xiuxiu Wu, Jinyu Shen, Hui Cao, et al., Theoretical sight into hydrogen bond interactions between arsenious acid and thiols in aqueous and HEPES solutions, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221024387
8066 Ghulam Bary, Lubna Ghani, Muhammad Imran Jamil, et al., Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory, Sci. Rep., 11, 19683 (2021) https://www.nature.com/articles/s41598-021-97662-0
8067 Jiaming Zhang, Jing Luo, Xue Li, et al., Insights into Organoamine-Catalyzed Asymmetric Synthesis of Axially Chiral Allenoates Using Morita–Baylis–Hillman Carbonates and Trisubstituted Allenoates: Mechanism and Origin of Stereoselectivity, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01871
8068 Jinzhao Wang, Chengbu Liu, Dongju Zhang, Control of atroposelectivity via non-covalent interaction in Cu-catalyzed synthesis of axially chiral biaryls from azonaphthalenes and arylboronic acids, Mol. Catal., 515, 111833 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121004508
8069 Michal Michalski, Agnieszka J.Gordon, Slawomir Berski, Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF), Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721004770
8070 Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, et al., Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate, Chem. Phys. Lett., 784, 139103 (2021) https://www.sciencedirect.com/science/article/pii/S0009261421007867
8071 Shunwei Chen, Yuhang Jiang, Shangke Jia, et al., Revealing the Tunability of Electronic Structures and Optical Properties of Novel SWCNT Derivatives, Phenine Nanotubes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03932f
8072 Guoxuan Li, Chengmin Gui, Chengna Dai, et al., Molecular Insights into SO2 Absorption by [EMIM][Cl]-Based Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04639
8073 Paulo Gabriel de Lima, Rafael Giordano Viegas, Osmair Vital de Oliveira, Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003236
8074 Sebastian Kaufmann, Ralf Köppe, A square planar silylene nickel four-membered ring, Dalton Trans. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/dt/d1dt02846d
8075 Qiwen Liu, Dezhi Yang, Ting Chen, et al., Insights into the Solubility and Structural Features of Four Praziquantel Cocrystals, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00785
8076 P.Sangeetha, S.Mullainathan, L.Rajasekaran, et al., Electronic properties of solvents (Water, Benzene, Ethanol) using IEFPCM model, Spectroscopic Exploration with drug likeness and assessment of molecular docking on 1-Octanesulfonic Acid Sodium Salt, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221024442
8077 Marija M. Petković Benazzouz, Aleksandra A. Rakić, Nemanja P. Trišović, et al., Supramolecular Perspective of Coordination Effects on Fluorine Interactions, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00584
8078 Omar Azougagh, Soumya Essayeh, Nafea Achalhi, et al., New Benzyltriethylammonium/urea Deep Eutectic Solvent: Quantum Calculation and Application to Hyrdoxylethylcellulose Modification, Carbohyd. Polym. (2021) https://www.sciencedirect.com/science/article/pii/S0144861721011243
8079 S. M. Shankara, A. David Stephen, C. Pitchumani Violet Mary, Validation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/full/10.1080/07391102.2021.1984310
8080 Jialing Zhou, Bao Zhang, Yanfang Geng, et al., Gradual chlorination at different positions of D-π-A copolymers based on benzodithiophene and isoindigo for organic solar cells, Mater. Rep. (2021) https://www.sciencedirect.com/science/article/pii/S2666935821001051
8081 Jyothish Joy, David Danovich, Sason Shaik, Nature of the Trigger Linkage in Explosive Materials Is a Charge-Shift Bond, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02066
8082 Fu-de Ren, Xiong Cao, Yun-tong Cui, Theoretical Investigation into the Solvent Effect on the Thermal Decomposition of RDX in Tetrahydrofuran, Acetone, Toluene and Benzene, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-900765/v1_covered.pdf?c=1633445579
8083 Xue-hui Guo, Li-bo Yu, Xue-Li Hao, et al., Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility, J. Chem. Inf. Model. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00635
8084 Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, et al., Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds, Sci. Rep., 11, 19931 (2021) https://www.nature.com/articles/s41598-021-99254-4
8085 Alexander V.Belyakov, Vitalii A.Losev, Anatolii N.Rykov, et al., Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602101797X
8086 Faizan Ullah, Khurshid Ayub, Mazhar Amjad Gilani, et al., C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003285
8087 Yumiao Ma, Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/615eb4bbbe1074cb8f94acac
8088 Neelam Chetry, Th. Gomti Devi, T. Karlo, Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017981 (Multiwfn was not properly cited!)
8089 Wei Wang, Haipei Shao, Shuangxi Zhou, et al., Rapid Removal of Perfluoroalkanesulfonates from Water by β-Cyclodextrin Covalent Organic Frameworks, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14043
8090 Jinyu Gao, Zekun Liu, Michael J. Bentel, et al., Defluorination of Omega-Hydroperfluorocarboxylates (ω-HPFCAs): Distinct Reactivities from Perfluoro and Fluorotelomeric Carboxylates, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c04429
8091 Mingzhu Sheng, Filippo Silvestrini, Malgorzata Biczysko, Cristina Puzzarini, Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06993
8092 Zhefu Li, HYDRATED PROTON STRUCTURE AND TRANSPORT IN COMPLEX HETEROGENEOUS SYSTEMS, PhD dissertation of THE UNIVERSITY OF CHICAGO (2021) https://knowledge.uchicago.edu/record/3345/files/Li_uchicago_0330D_15874.pdf
8093 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, et al., Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials, J. Comput. Biophys. Chem. (2021) https://www.worldscientific.com/doi/abs/10.1142/S2737416521500411
8094 Hua-Hong Zhang, Shui-Xing Wu, Yu-Qi Wang, et al., Mechanochromic luminescent property and anti-counterfeiting application of AIE-active cyclometalated platinum(II) complexes featuring a fused five-six-membered metallacycle, Dyes Pigments, 197, 109857 (2022) https://www.sciencedirect.com/science/article/pii/S0143720821007233
8095 Wenwen Ma, Shu Xing, Jiaqi Liu, et al., A novel phenoxazine-Meldrum's acid D-π-A fluorescent sensor for “turn-on” detecting hydrazine and its applications to practical samples analysis, plant and animal imaging, Sens. Actuat. B (2021) https://www.sciencedirect.com/science/article/pii/S0925400521014180
8096 Ruipeng Li, Yuepeng Wang, Yanfei Zhao, et al., Hydrogen-Bonding-Mediated Selective Hydrogenation of Aromatic Ketones over Pd/C in Ionic Liquids at Room Temperature, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04876
8097 Zi-Rong Ye, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Separation of Am(III)/Eu(III) by Hydrophilic Sulfonated Ligands, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02256
8098 Zaid Husham Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle, Eur. J. Chem., 12, 314 (2021) https://www.eurjchem.com/index.php/eurjchem/article/view/2143
8099 Kongyou Wu, Kungang Chai, Liqin Zhou, et al., Cellulose based hyper-crosslinked polymer for efficiently recovering valuable materials from PO/SM wastewater, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/pii/S0141813021021851 (Multiwfn was not properly cited!)
8100 Yunxia Wang, Lulu Song, Guangguo Wang, et al., Structure analysis of aqueous Mg(NO3)2 solutions, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521010556
8101 Lu Lin, Jun Zhu, Antiaromaticity-Promoted Radical Stability in α-Methyl Heterocyclics, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02050
8102 Maryam F. Abdollahi, Yuming Zhao, Structural Tuning of Curved TTFAQ-AQ as a Redox-Active Supramolecular Partner for C70 Fullerene, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c01633
8103 S.G. Mohammed Hussain, R. Kumar, M.Mohamed Naseer Ali, D.Sankara, V.Kannappan, Unravelling the non-covalent interactions in certain n-propyl amine – ether systems through acoustic and DFT studies at 303.15 K, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221025319
8104 Yi Zhao, Yongxin Huang, Feng Wu, et al., High-Performance Aqueous Zinc Batteries Based on Organic/Organic Cathodes Integrating Multi-Redox Centers, Adv. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202106469 (Multiwfn was not properly cited!)
8105 Wenyan Li, Shen Chao, Yumei Li, et al., Dual-layered composite nanofiber membrane with Cu-BTC-modified electrospun nanofibers and biopolymeric nanofibers for the removal of uremic toxins and its application in fhemodialysis, J. Membrane Sci., 642, 119964 (2022) https://www.sciencedirect.com/science/article/pii/S0376738821009078
8106 Ning zhang, Jianfeng Tang, Qiongqiong Luo, et al., Insights of theoretical calculations and solubility equilibrium measurements into Ca2+-fluoride complexation and their dissociation behaviors in aqueous solutions: Implication for the association constant measured by fluoride ion selective electrodes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02087k/
8107 Maham Salim, Mahira Rafiq, Yaser A. El-Badry, et al., Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell, J. Mol. Model., 27, 316 (2021) https://link.springer.com/article/10.1007/s00894-021-04922-x
8108 Alexander C. Marwitz, Aaron D. Nicholas, Leticia M. Breuer, et al., Harnessing Bismuth Coordination Chemistry to Achieve Bright, Long-Lived Organic Phosphorescence, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02748
8109 Yongfeng Liu, Long Wang, Guijun Bi, et al., Analysis of the combustion mechanism of diesel surrogate fuel under CO2/O2 atmosphere, Fuel, 309, 122223 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121020986
8110 Muhammad Khalid, Momina, Muhammad Imranm, et al., et al., Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells, Sci. Rep., 11, 20320 (2021) https://www.nature.com/articles/s41598-021-99308-7
8111 Zaid Al-Sawaff, Fatma Kandemirli, Serap Senturk Dalgic, Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-965575/v1_covered.pdf?c=1634068253
8112 Xiao Tian, Xiaoxu Bo, Yihong Ding, All-nitrogen spiropentadiene-N5+, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0070369
8113 Qijuan Xiong, Yan Wang, Liru Zheng, et al., Zn(II) complexes based on functional organic ligands: Two-photon activity, theoretical calculation and bioimaging, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/pii/S0143720821007440
8114 Manlin Zhao, Huanhuan Zhang, Yuguang Ma, Enhanced Long-Term Stability of Organic Electrode Materials by a Trap Filler Strategy, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14286
8115 Yunbo Li, Benguo Liu, Mengmeng Yu, Sheng Geng, High-efficiency formation mechanism of mangiferin/γ-cyclodextrin complex, Food Sci. Technol. Res., 27, 735 (2021) https://www.jstage.jst.go.jp/article/fstr/27/5/27_735/_article
8116 He Zhao, Ching-Hua Huang, Chen Zhong, et al., Enhanced formation of trihalomethane disinfection byproducts from halobenzoquinones under combined UV/chlorine conditions, Front. Environ. Sci. Eng., 16, 76 (2022) https://link.springer.com/article/10.1007/s11783-021-1510-7
8117 Sofian Gatfaoui, Noureddine Issaoui, Silvia Antonia Brandán, Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018469
8118 Hakan Usta, Bunyemin Cosut, Fahri Alkan, Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(p-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07165
8119 Leping Wei, Xin Deng, Xiaohui Yu, et al., Double π-Extended Helicene Derivatives Containing Pentagonal Rings: Synthesis, Crystal Analyses, and Photophysics, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c00989
8120 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Intermolecular Interactions between Serine and C60, C59Si, and C59Ge: a DFT Study, Silicon (2021) https://link.springer.com/article/10.1007/s12633-021-01408-6
8121 Meenakshi Bhatia, Ashwani Kumar, Vikas Verma, Formulation, Optimization, in Vitro and in Vivo Investigation of Ketoprofen - Fumaric Acid Co-crystal for the Solubility Enhancement of Ketoprofen, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-905168/v1/40be8826-5600-4870-b311-24714176e280.pdf?c=1634049662
8122 Ling Di, Yang Xing, Zhanxu Yang, Zhengqiang Xia, Ultrabright AIE of Ir(III) complexes achieving expeditious monitoring of oxygen and high-definition development of latent fingerprints, Sens. Actuat. B, 350, 130894 (2022) https://www.sciencedirect.com/science/article/pii/S0925400521014623
8123 Kandasamy Saravanan, Srinivasan Sugarthi, Suresh Suganya, Poomani Kumaradhas, Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective, J. Biomol. Struct. Dyn. (2021) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.1977699 (Multiwfn was not properly cited!)
8124 Liliang Wang, Guorong Zhen, Yinhuan Li, et al., Unique Digoldgermanes: Structural Characteristics, Dynamic Behaviour and Distinctive Reactions, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-929227/v1/c074a5ed-841b-4cf0-804a-9f09c0a6de5e.pdf?c=1634054902
8125 Sirong Lina, Zheng Peia, Bin Zhang, et al., Herzberg-Teller Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61626cbd7d3da5f596f2dba8
8126 Mengyi Chen, Xiang Sun, Luoyi Huang, Chaojie Wang, Theoretical study on the structure and properties of Remdesivir and its synthetic intermediates, J. Wenzhou Med. Univ., 51, 689 (2021) http://xb.qk.wmu.edu.cn/CN/abstract/abstract2044.shtml
8127 Yun Yao, Qiang Li, Mengling Lai, et al., Molecular dynamics simulations of the structure and dynamics of aqueous NaCl solutions on extended quartz surfaces featured, J. Appl. Phys., 130, 154701 (2021) https://doi.org/10.1063/5.0062080
8128 Melek Hajji, Nadeem Abad, Mohamed A. Habib, Computational chemistry methods for modelling non-covalent interactions and chemical reactivity— An overview, J. Ind. Chem. Soc. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0019452221002089
8129 S. Janani, Hemamalini Rajagopal, S. Muthu, et al., Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021022891
8130 Xiaofei Wang, Yujie Xiong, Chuan-Kui Wang, Yong Zhou, Influence of Halogen Elements on the Optical Properties of Two-photon Fluorescent Dyes, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521010702
8131 R. Madeira, I. Camps, First-principles calculations of nickel, cadmium, and lead nanoclusters adsorption on single–wall (10,0) boron-nitride nanotube, Appl. Surf. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0169433221025952
8132 Xiao-Ping Yang, Hui-Xue Li, Guo-Fang Zuo, et al., The structure and spectroscopic properties of the metallophilic Pt/Pd complexes based on pyridine/pyrazol ligands: A computational investigation, Inorg. Chim. Acta (2021) https://www.sciencedirect.com/science/article/pii/S0020169321004199
8133 Donglin Li, Luye Sun, Yuanqi Ding, et al., Water-Induced Chiral Separation on a Au(111) Surface, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c07842
8134 Bolin Ji, Xiaowen Wang, Shoujia Gong, et al., Locating the Reaction Site of 1,2,3,4-Butanetetracarboxylic Acid Carboxyl and Cellulose Hydroxyl in the Esterification Cross-Linking, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04718
8135 Ouahida ZEGHOUAN, Mahesha, Seifeddine SELLAMI, et al., Analysis of structural conformation and supramolecular self-assembly of novel oxalate-bridged tetranuclear Cu(II) complex by combined crystallographic and computational studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021017865
8136 Lan-Qin Chai, Yong-Mei Chai, Cheng-Guo Li, Ling Zhou, Two mono- and dinuclear Cu (II) complexes derived from 3-ethoxy salicylaldehyde: X-ray structures, spectroscopic, electrochemical, antibacterial activities, Hirshfeld surfaces analyses, and time-dependent density functional theory studies, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6475
8137 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018172
8138 Xiaoyi Gao, Xin Li, Siyi Cheng, et al., A novel solid-liquid ‘phase controllable’ biphasic amine absorbent for CO2 capture, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721045083
8139 Zaid H. Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, et al., DFT study adsorption of Hydroxychloroquine for treatment COVID-19 by Al, Si and Si-C doping on carbon nanotube surface: A drug delivery simulation, ResearchSquare (2021) https://www.researchsquare.com/article/rs-966611/v1
8140 Hanns M. Weinert, Christoph Wölper, Stephan Schulz, Redox Potentials of Group 13 Metal-Substituted Dipnictenes: A Comparative Cyclic Voltammetry Study, Organomet. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00481
8141 Soheila Mir, Bahram Yadollahi, Reza Omidyan, Theoretical comparative survey on the structure and electronic properties of first row transition metal substituted Keggin type polyoxometalates, J. Solid State Chem. (2021) https://www.sciencedirect.com/science/article/pii/S002245962100712X
8142 Jibo Dou, Jie Cheng, Zhijiang Lu, et al., Biochar Co-doped with Nitrogen and Boron Switching the Free Radical Based Peroxydisulfate Activation into the Electron-Transfer Dominated Nonradical Process, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/pii/S0926337321009577
8143 Xue-Lian Li, Dong-En Wu, Qiwei Qiao, et al., The isomeric effect on structure and photophysical property of organic fluorescent material: synthesis, structures, and photophysical properties of two novel D–π–π–A prototype fluorescent material, J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02418-2
8144 Irina V.Sterkhova, Nina N.Chipanina, Larisa P.Oznobikhina, et al., Supramolecular Structure of the Product of Unusual [2C=C + 2C=N] Cycloaddition of Dicyclohexylcarbodiimide to N-(3-Methylbut-2-en-1-ylidene)triflamide, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018044
8145 Yongtao Wang, Zhean Qian, Xueming Li, et al., Polymorphism and light conversion properties of anthracene-based isomers, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821007543
8146 Mahesha, A. H. Udaya kumar, K.G. Vindya, et al., Structure-Property Relationship in Thioxotriaza-spiro Derivative: Crystal structure and Molecular Docking Analysis against SARS-CoV-2 Main Protease, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018718
8147 Xiang Li, Yang Qin, Yan Jia, et al., Persulfate activation by novel iron–carbon composites for organic contaminant removal: Performance, mechanism, and DFT calculations, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621016683
8148 Jie Liu, Dipan Xuan, Zhe Lu, et al., A novel perspective on interfacial interactions between polypyrrole and carbon materials for improving performance of supercapacitors, Appl. Surf. Sci., 573, 151626 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433221026738
8149 Korbinian Liebl, Martin Zachariasm, Tumuc1: A New Accurate DNA Force Field Consistent with High-Level Quantum Chemistry, J. Chem. Theory Comput. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00682
8150 Inna N. Kolesnikova, Anatolii N. Rykov, Igor F. Shishkov, Conformation and Equilibrium Molecular Structure of Isoniazid in the Gas Phase, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018652
8151 Thibaut Baron, Ximena Zarate, Yoan Hidalgo-Rosa, Michael Zambrano-Angulo, et al., Zinc phthalocyanine absorbance in the near-infrared with application for transparent and colorless dye-sensitized solar cells, Comptes Rendus. Chimie (2021) https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.113/
8152 Junxia Yang, Yan Zhang, Ruyu Zhu, Ying Xue, Insight into the Mechanism and Regioselectivity of Pd(OAc)2-Catalyzed C–O Bond Activation via a β-O Elimination Approach: A Computational Study, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05412
8153 Ning Li, Zhiqian Sun, Jinhui Sun, et al., Deformation and breakup mechanism of water droplet in acidic crude oil emulsion under uniform electric field: A molecular dynamics study, Coll. Surf. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S0927775721016150
8154 Fredrick Asogwa, Hitler Louis, Dollars I. Kenthurky, Obieze C. Enudi, Investigation of The Influence of Halogens, Cycloalkanes, Carbonyls and the Hydroxyl Groups on The Reactivity of 1, 3-Butadienes With Imine Dienophile: Insight From DFT, MEDT, and QTAIM, ResearchSquare (2021) https://www.researchsquare.com/article/rs-911801/v1
8155 Jipeng Xu, Ning Wang, Su Xue, et al., Insights into the mechanism during viscosity reduction process of heavy oil through molecule simulation, Fuel, 310, 122270 (2022) https://www.sciencedirect.com/science/article/abs/pii/S001623612102144X
8156 J.D. Deephlin Tarika, X.D. Divya Dexlin, A. Arun Kumar, et al., Insights into Weak and Covalent interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation Method, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003418
8157 Mengjiu Zhao, Ruishuang Xu, Zhengqiang Chen, et al., Kinetics and mechanisms of diniconazole degradation by α-MnO2 activated peroxymonosulfate, Sep. Purif. Technol., 28, 119850 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621015574 (Multiwfn was not properly cited!)
8158 Ho-Chun Huang, Yu-Che Lin, Chung-Hao Chen, et al., Density functional theory study of donor–acceptor conjugated polymers with substituent effect, J. Polym. Res., 28, 427 (2021) https://link.springer.com/article/10.1007/s10965-021-02792-8
8159 Zhengquan Fu, Ming Li, Yuanhang Li, et al., Preparation of Agarose Fluorescent Hydrogel Inserted by POSS and Its Application for the Identification and Adsorption of Fe3+, Gels, 7, 173 (2021) https://www.mdpi.com/2310-2861/7/4/173 (Multiwfn was not properly cited!)
8160 Thomas Bathe, Chuan-Ding Dong, Stefan Schumacher, Microscopic picture of molecular double doping, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/616944c2cada1f0b8ed6dc3f
8161 Yong Qin, Haiting Xu, Nan Zhou, et al., The first-principles study of BC3 nanosheet as the delivery vehicle for 6-mercaptopurine drug, Mol. Phys. (2021) https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1992522
8162 Zhangrong Lou, Jinfeng Zhao, Peng Song, Exploring the sensing mechanism in a dual-mode fluorescent probe responding to tryptamine and fluoride ions, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008253
8163 Feng Chen, Shihao Guo, Yihao Wang, et al., Concurrent adsorption and reduction of chromium(VI) to chromium(III) using nitrogen-doped porous carbon adsorbent derived from loofah sponge, Front. Environ. Sci. Eng., 16, 57 (2022) https://link.springer.com/article/10.1007/s11783-021-1491-6 (Multiwfn was not properly cited!)
8164 Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, et al., Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and Molecular docking study, Heliyon (2021) https://www.sciencedirect.com/science/article/pii/S2405844021023070
8165 Wei Yang, Rong Jiang, Chao Liu, et al., Triptycene-Based Porous Chalcogen-Bonded Organic Frameworks, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00942
8166 Zhangsong Jiang, Liangliang Huang, Yuxing Fan, Contrasting effects of microplastic aging upon the adsorption of sulfonamides and its mechanism, Chem. Eng. J., 430, 132939 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721045150
8167 Jorge I. Martínez-Araya, Rafael Islas, Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clusters, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26769
8168 Yan Fu, Hao Liu, Dezhi Yang, et al., Boosting external quantum efficiency to 38.6% of sky-blue delayed fluorescence molecules by optimizing horizontal dipole orientation, Sci. Adv. (2021) https://www.science.org/doi/full/10.1126/sciadv.abj2504
8169 Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu, A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study, Comput. Chem. (2021) https://www.scirp.org/journal/paperinformation.aspx?paperid=112526
8170 Shuai Geng, Junying Hu, Jiansheng Yu, et al., Rosin imidazoline as an eco-friendly corrosion inhibitor for the carbon steel in CO2-containing solution and its synergistic effect with thiourea, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019037
8171 Xin Xu, Fei He, Hanwen Yan, et al., Nontraditional Luminescent Molecular Aggregates Encapsulated by Wormlike Silica Nanoparticles for Latent Fingerprint Detection, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c14677
8172 Jiamin Pan, Jie Ma, Hui Liu, Yuxin Zhang, Luyu Lu, Preparation a special fluorescent probe with aggregation-induced emission effect for detecting hydrazine in water, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj03498g/ (Multiwfn was not properly cited!)
8173 Mojtaba Alipour, Parisa Fallahzadeh, Nano-Saturn and ExBox Systems: Dominant Role of Steric, Exchange-Correlation, and Electrostatic Effects, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008344
8174 Odil Irgashevich Choriev, Aziz Baxtiyarovich Ibragimov, Jamshid Mingnorovich Ashurov, Alisher Gulumbaevich Eshimbetov, DFT STUDY OF THE COCRYSTAL BETWEEN FAVIPIRAVIR AND LAMIVUDINE, Theoretical & Applied Science (2021) https://dx.doi.org/10.15863/TAS (Multiwfn was not properly cited!)
8175 Bin Yang, Kewei Ding, Taoqi Li, et al., Experimental Observation and Energy Performance Calculations of Potential Oxidants O4−/0 and O6−/0 Clusters, FirePhysChem (2021) https://www.sciencedirect.com/science/article/pii/S2667134421000468
8176 Xiunan Zhang, Jingkang, Wang, Han Liu, et al., Polymorphism-dependent fluorescent emission, acid/base response and selective fluorescent sensor for Cu2+ ions based on single-benzene framework, Dyes Pigments, 197, 109903 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821007695
8177 Dongmei Xu, Pei Zhong, Lijie Peng, et al., Multiscale evaluation of the efficiently separation of phenols using a designed cationic functionalized ionic liquid based on Brønsted/ Lewis coordination, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S016773222102626X
8178 Chinyere A. Anyama, Benedict I. Ita, Ayi A. Ayi, et al., Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04037
8179 Qiang Zhao, Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene, J. Mol. Model., 27, 328 (2021) https://link.springer.com/article/10.1007/s00894-021-04944-5
8180 Peng Shao, Zi-Li Zhao, Hui Zhang, et al., Probing the Structures, Stabilities and Electronic Properties of Neutral and Anionic PrSinλ (n = 1–9, λ = 0, − 1) Clusters: Comparison with Pure Silicon Clusters, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02188-0
8181 N. Elangovan, Renjith Thomas, S. Sowrirajan, Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021018871
8182 Sana Majeed, Shafiq Ur Rehman, Anjum Zia, Javed Iqbal, Tuning the Optoelectronic Properties of Cross Conjugated Small Molecules Using Benzodithiophene As a Core Unit With Favorable Photovoltaic Parameters, ResearchSquare (2021) https://www.researchsquare.com/article/rs-965525/v1
8183 Muhammad Islam, Zahid Shafiq, Fazal Mabood, et al., 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock, Sci. Rep., 11, 20847 (2021) https://www.nature.com/articles/s41598-021-99599-w
8184 Yinwu Li, Peifeng Su, Jingxing Jiang, Zhuofeng Ke, Bifunctional Effect of a Triple-Bond Heterobimetallic Zr/Co System for Hydrogen Activation, ACS Catal., 11, 13452 (2021) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c03294
8185 Wei Li, Yongli Zhang, Xin Cheng, et al., Amino-modified metal-organic frameworks as peroxymonosulfate catalyst for Bisphenol AF decontamination: ROS generation, degradation pathways, and toxicity evaluation, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1383586621016737
8186 Ruixuan Zhao, Hui Zou, Renjie Zhao, et al., Effect of amino acids on formation of pigment precursors in garlic discoloration using UPLC–ESI-Q-TOF-MS analysis, J. Food Compos. Anal. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0889157521004312
8187 Jia Cao, Miaoqi Zhou, Zhixiang Wang, Theoretical studies on the acid-catalyzed decompositions of HCHO and HCOOH: mechanism and thermochemistry, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003406
8188 Ruisong Zhu, Guoxuan Li, Zhigang Lei, Chengmin Gui, Mechanistic insight into absorption performance assessment for SO2 by mixed ionic liquids, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221026520
8189 Ruchi Jha, Santanab Giri, Pratim K.Chattaraj, Effect of Confinement on the Behavior of Superhalogen and Superalkali, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003492
8190 Xueyu Wang, Bo Tang, Lei Bao, et al., Degradation Evaluation of Acrylamide in Advanced Oxidation Processes Based on Theoretical Method: Mechanisms, Kinetics, Toxicity Evaluation and the Role of Soil Particles, J. Harzard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421025607
8191 Sadegh Kaviani, Mohammad Izadyar, First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery, Mater. Chem. Phys., 276, 125375 (2022) https://www.sciencedirect.com/science/article/pii/S0254058421011585
8192 Tamalika Ash, Soumadip Banerjee, Tanay Debnath, Abhijit K. Das, Computational insights into the multi-Diels–Alder reactions of neutral C60 and its Li+ encapsulated analogue: A density functional theory study, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26824
8193 Anna Komasa, Karolina Babijczuk, Zofia Dega-Szafran, et al., Interactions of pyridoxine (Vitamin B6) with squaric acid and water. Experimental and theoretical studies, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021018986
8194 Shangbiao Feng, Yunlu Li, Qi Lai, et al., A Strategy for Stabilizing of N8 Type Energetic Materials by Introducing 4-Nitro-1,2,3-Triazole Scaffolds, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721047574
8195 Shan Tu, Zhigang Wang, Wentao Zhang, et al., Study of Weak Intermolecular Interactions and Vibrational Modes in Hydroxybenzoic Acid Isomers using Terahertz Spectroscopy and Density Functional Theory Techniques, Infrared Phys. Techn. (2021) https://www.sciencedirect.com/science/article/pii/S1350449521003224
8196 Xiao-qiang Cao, Fei Xiao, Zhi-wen Lyu, et al., CuFe2O4 supported on montmorillonite to activate peroxymonosulfate for efficient ofloxacin degradation, J. Water Proc. Eng., 44, 102359 (2021) https://www.sciencedirect.com/science/article/pii/S2214714421004463
8197 Салем Махмуд АлиАбдуллах Мохамед, ВЛИЯНИЕ ДЕФЕКТОВ И РАДИКАЛОВ НА ЭЛЕКТРОННЫЕ, ОПТИЧЕСКИЕ И АДСОРБЦИОННЫЕ СВОЙСТВА МАЛЫХ УГЛЕРОДНЫХ КЛАСТЕРОВ, dissertation of «Национальный исследовательский ядерный университет «МИФИ»(НИЯУ МИФИ) (2021) https://ds.mephi.ru/documents/749/%D0%A1%D0%B0%D0%BB%D0%B5%D0%BC_%D0%9C_%D0%90_%D0%A2%D0%B5%D0%BA%D1%81%D1%82_%D0%B4%D0%B8%D1%81%D1%81%D0%B5%D1%80%D1%82%D0%B0%D1%86%D0%B8%D0%B8.pdf
8198 Xiufang Hou, Yuxin Ren, Wenzhuo Dong, Structure and Aromaticity of Monocyclic Conjugated Polyenes, Univ. Chem. (2021) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202108007
8199 A. S. Novikov, A. L. Gushchin, THEORETICAL INVESTIGATION OF SUPRAMOLECULAR Br···Br AND I···I CONTACTS IN TITANIUM, VANADIUM, AND TANTALUM CHALCOGENIDES, J. Struct. Chem., 62, 1325 (2021) https://link.springer.com/article/10.1134/S0022476621090018
8200 Ming-hui Ji, Jia-hao Xu, Sha-sha Yuan, The molecular mechanism of electroporation: changes in the hydrogen bonds, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003455
8201 Muhammad Ashfaq, Khurram Shahzad Munawar, Georgii Bogdanov, et al., Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB), J. Iran. Chem. Soc. (2021) https://link.springer.com/article/10.1007/s13738-021-02432-4
8202 Afef Gannouni, Imen Dridi, Slim Elleuch, et al., Synthesis and characterization of a hybrid material (C10H28N4) [CoCl4]2 using Hirshfeld surface, vibrational and optical spectroscopy, DFT calculations and Biological activities, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021019268
8203 M. A. Ziyaev, J. M. Ashurov, A. G. Eshimbetov, B. T. Ibragimov, Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate, ActaCryst, E77, 1164 (2021) https://scripts.iucr.org/cgi-bin/paper?S2056989021010999
8204 Qian Yu, Lefan Xie, Yilu Li, et al., Exploring the Molecular Basis of Substrate and Product Selectivities of Nocardicin Bifunctional Thioesterase, Interdiscip. Sci. (2021) https://link.springer.com/article/10.1007/s12539-021-00482-z
8205 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01847-2
8206 Palwasha Khan, Muhammad Jamshaid, Sobia Tabassum, et al., Exploring the Interaction of Ionic Liquids with Al12N12 and Al12P12 Nanocages for Better Electrode-Electrolyte Materials in Super Capacitors, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221025538
8207 Siraj Ud Daula Shamim, Md Helal Miah, Md Rakib Hossain, et al., Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis, Phys. E (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386947721003878
8208 Kota Koshino, Rei Kinjo, A Highly Strained Al–Al σ-Bond in Dianionic Aluminum Analog of Oxirane for Molecule Activation, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c07389
8209 Tongjun Zhang, Shasha Yan, Jianjun Hao, Dehua Li, Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose, J. Spectrosoc. (2021) https://www.hindawi.com/journals/jspec/2021/3469262/
8210 Amrani Salma, Madi Fatiha, Nouar Leila, Effect of solvent on absorption and emission spectra of 2,2’-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100339X
8211 Yanfeng Fang,Yuhua Hou, Hong Yang, et al., Elucidating Effects of Orbital Delocalization on Electrochemiluminescent Efficiency for Carbon Nitrides, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/617819478acf7e9182cf69ad
8212 Yanjiao Qi, Mingyang Wang, Bo Zhang, et al., Comparative Antibacterial Analysis of the Anthraquinone Compounds Based on the AIM Theory and Molecular Docking Analysis, ResearchSquare (2021) https://www.researchsquare.com/article/rs-988003/v1
8213 Renyi Wang, Suqin Zhou, Jin Li, et al., Theoretical study on mechanism of decomposition reaction of 1,2,4-triazole derivatives, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1994666
8214 Jian-Bing Wu, Jia Guo, Lu Zeng, et al., Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters, Comput. Theor. Chem., 1206, 113500 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003583
8215 Min Zhang, Yuye Li, Tingting Zhu, The Theoretical Investigation of Monohydroxy Flavone:A combined DFT and Molecular Docking Study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021019451
8216 Stephanie Montanaro, Piotr Pander, Mark R.J. Elsegood, et al., Simultaneous enhancement of thermally activated delayed fluorescence and photoluminescence quantum yield via homoconjugation, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/617aa2c8ef38c0f8c65dfaae
8217 Nuno Barbosa, Luca Sagresti, Giuseppe Brancato, Photoinduced Azobenzene-modified DNA Dehybridization: Insights into Local and Cooperativity Effects from a Molecular Dynamics Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04032d/
8218 Morsy A. M. Abu-Youssef, Vratislav Langer, Assem Barakat, et al., Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine, Symmetry, 13, 2026 (2021) https://www.mdpi.com/2073-8994/13/11/2026/htm
8219 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study, J. Mol. Model., 27, 330 (2021) https://link.springer.com/article/10.1007/s00894-021-04960-5
8220 Yong-Fang Han, Ning-Ning Zhang, Li Li, et al., Photoinduced electron transfer properties of 4-phenyl-Pyridine-N-Oxide and its coordination compound, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S014372082100783X
8221 Lei Zhang, Licheng Miao, Wenli Xin, et al., Engineering zincophilic sites on Zn surface via plant extract additives for dendrite-free Zn anode, Energy Storage Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2405829721004967 (Multiwfn was not properly cited!)
8222 Amit Kumar, Pradeep Kumar, Can water molecules bind by the oxygen oxygen covalent bond? A confinement induced bonding, Comput. Theor. Chem., 1206, 113493 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003510
8223 Maya Khatun, Saikat Roy, Sandip Giri, BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom, Atoms, 9, 89 (2021) https://www.mdpi.com/2218-2004/9/4/89
8224 Wanwan Zhi, Zhichen Pu, Cheng Ma, et al., α-Cyclodextrin-Catalyzed Symmetry Breaking and Precise Regulation of Supramolecular Self-Assembly Handedness with Harata–Kodaka’s Rule, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c06766
8225 Guangliang Liu, Guoqing Wu, Ying Liu, et al., Theoretical study on the C4 alkylation mechanism catalyzed by Cu-containing chloroaluminate ionic liquids, Fuel, 310, 122379 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121022523
8226 Cong Chen, Yue Jiang, Yancong Feng, et al., Understanding the effect of antisolvent on processing window and efficiency for large-area flexible perovskite solar cells, Mater. Today Phys., 21, 100565 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2542529321002261
8227 Yu Duan, Wei Zhou, Haiyang Shao, et al., Electron beam induced degradation of indomethacin in aqueous solution: kinetics, degradation mechanism, and toxicity assessment, Environ. Sci. Pollut. R. (2021) https://link.springer.com/article/10.1007/s11356-021-16348-2
8228 Zhuangzhuang Wei, Shiyun Lin, Tao Zuo, et al., Thermally activated delayed fluorescence materials with aggregation-induced emission properties: A QM/MM study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04190h/
8229 Ying Yan, Qinxue Yang, Qigao Shang, et al., Ru doped graphitic carbon nitride mediated peroxymonosulfate activation for diclofenac degradation via singlet oxygen, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721047501
8230 Jun Lu, Qinghua Lu, Xiaojun Li, Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASil (A = Sc, Y, La; l ≤ 10) compounds and their anions, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03767f/
8231 Mariusz Michalczyk, Wiktor Zierkiewicz, Rafal Wysokinski, Steve Scheiner, Triel Bonds within Anion···Anion Complexes, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp04296c
8232 Qiong Yu, Jatinder Singh, Richard J. Staples, Jean'ne M. Shreeve, Assembling Nitrogen-rich, thermally Stable, and insensitive energetic materials by polycyclization, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721048105
8233 Hai-Lian Yuan, Yun-Li Zhao, Kun Hu, et al., C19 Benzylisoquinoline Alkaloid with Unprecedented Architecture from Hypecoum erectum, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c01990
8234 Yuan Yuan Li, Yan Fei Hu, Yu Quan Yuan, et al., Exploring the structural evolution and electronic properties of medium-sized barium doped magnesium clusters, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S002228602101958X
8235 Teng Cao, Caicai Gao, Alexander M.Kirillov, et al., DFT quest for mechanism and stereoselectivity in B(C6F5)3-catalyzed cyclopropanation of alkenes with aryldiazoacetates, Mol. Catal., 516, 111980 (2021) https://www.sciencedirect.com/science/article/pii/S2468823121005976 (Multiwfn was not properly cited!)
8236 An Ning, Xiuhui Zhang, The synergistic effects of methanesulfonic acid (MSA) and methane-sulfinic acid (MSIA) on marine new particle formation, Atmos. Environ. (2021) https://www.sciencedirect.com/science/article/pii/S1352231021006488
8237 G. Jeyanthi, C. Gnana Sambandam, C.L.Shiny, et al., Quantum chemical Exploration on Charge Transfer interactions, Vibrational, Topological and Molecular docking Evaluation of the Antimicrobial molecule 2,4, 6-Triallyloxy-1,3,5-triazine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019682
8238 Ilya N. Klyukin, Yuliya S. Vlasova, Alexander S. Novikov, et al., B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): a computational study, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721005416
8239 Lixin Liu, Moqi Liu, Yunan Zhang, et al., The Role of Hydroxyl Group of Ethanol in the Self-assembly of Pharmaceutical Cocrystal of Myricetin with 4,4′-Bipyridine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019700 (Multiwfn was not properly cited!)
8240 Hong Huang, Guoshuai Liu, Xiuheng Wang, Bismuth Microsphere for Photo-Assisted Nitrate Removal: Experimental and Theoretical Investigations, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721048142
8241 Atazaz Ahsin, Khurshid Ayub, Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study, Mater. Sci. Semicond. Proc., 138, 106254 (2022) https://www.sciencedirect.com/science/article/pii/S1369800121005904
8242 Karina Muñoz-Becerra, Kerry Wrighton-Araneda, EricLe Fur, et al., Non-covalent interactions in hexanuclear polyoxidometalates [VIV6B20O50H8]8-. An experimental and theoretical approach, Polyhedron (2021) https://www.sciencedirect.com/science/article/pii/S0277538721005350
8243 Xin Li, Yuling Shan, Xiaolei Zhang, et al., Waste eliminated by waste under COVID-19 pandemic: Mixed plastic waste derived N,O-rich porous carbon nano-coral reefs for chlorophenol pollutants efficient capture, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721016778
8244 Zeyu Liu, Xia Wang, Tian Lu, et al., Potential optical molecular switch: Lithium@cyclo[18]carbon complex transforming between two stable configurations, Carbon, 187, 78 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0008622321010745?via%3Dihub
8245 Chen Liu, Haiyong Zhang, Yonggang Wang, et al., Extraction separation of aromatic homologues from n-decane using DMSO: Influence of the alky side chain length, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0021961421002871
8246 Swaroop Chandr, N. Ramanathan K.Sundararajan, Is nitrogen in ammonia an elusive electron accepting pnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer?, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008757
8247 Hridoy Jyoti Bora, Pranjal Barman, Sushanta Bordoloi, et al., Realization of multi-configurable logic gate behaviour on fluorescence switching signalling of naphthalene diimide congeners, RSC Adv., 11, 35274 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra06728a
8248 Cemal Parlak, Özgür Alver, Cecil Naphtaly Moro Ouma, et al., Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations, Chem. Papers (2021) https://link.springer.com/article/10.1007/s11696-021-01946-8
8249 Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, et al., Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells, Sci. Rep., 11, 21540 (2021) https://www.nature.com/articles/s41598-021-01070-3
8250 Shahzad Sharif, Maham Saeed, Necmi Dege, et al., Synthesis, Crystal Structure, Thermal, Magnetic Properties and DFT Computations of a Ytterbium(III) Complex Derived from Pyridine-2,6-Dicarboxylic Acid, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1010687/v1
8251 Hao Chen, Ke-Feng Yan, Zhao-Yang Chen, et al., Exploring Guest–Host Interactions in Gas Hydrates: Insights from Quantum Mechanics, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02948
8252 Chethan Burudeghatta Sundaramurthy, Chethan Prathap Kesthur Nataraju, Lokanath Neratur Krishnappagowda, Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives, Mol. Syst. Des. Eng. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/me/d1me00113b/
8253 Laila H. Abdel-Rahman, Maram T. Basha, Badriah Saad Al-Farhan, Mohamed Ismael, Synthesis, biological assay, chemical descriptors, and molecular docking calculations of novel Copper(II) mixed-ligand Complexes of n-benzoyl-dl-phenylalanine and n-heterocyclic nitrogen bases, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019761
8254 Ilknur Baldan Isik, Nalan Tekin, Seda Gunesdogdu Sagdin, The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019839
8255 Lok-Kwan Li, Wing-Kei Kwok, Man-Chung Tang, et al., Highly efficient carbazolylgold(III) dendrimers based on thermally activated delayed fluorescence and their application in solution-processed organic light-emitting devices, Chem. Sci. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/sc/d1sc03690d
8256 Guofeng Zhang, Yifei Liu, Zhen Dong, et al., New Energetic Metal−Organic Framework (E-MOF) based on a sodium(I)-containing energetic metal salt incorporating guanidinium ions, Z. Anorg. Allg. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202100270
8257 Xiaoge Zhang, Yingcong Lu, Ru Zhao, et al., Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches, Food Hydrocolloids, 124, 107331 (2022) https://www.sciencedirect.com/science/article/pii/S0268005X21007475
8258 Robert J. Ortiz, Jason D. Braun, J. A. Gareth Williams, David E. Herbert, Brightly Luminescent Platinum Complexes of N∧C–∧N Ligands Forming Six-Membered Chelate Rings: Offsetting Deleterious Ring Size Effects Using Site-Selective Benzannulation, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02551
8259 Guojing Pei, Hui Chen, Wan Xu, Diboron-controlled product selectivity switch in copper-catalyzed decarboxylative substitutions of alkynyl cyclic carbonates, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01411k/
8260 Meng Li, Zilong Li, Xiaolong Yu, et al., FeN4-doped carbon nanotubes derived from metal organic frameworks for effective degradation of organic dyes by peroxymonosulfate: Impacts of FeN4 spin states, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721049147
8261 Amrit Sarmah, Asma Wasfi, Pavel Hobza, Nacir Tit, et al., Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c02883
8262 Chongchong Liu, Peifang Wang, Yuhao Qiao, Gang Zhou, Self-assembled Bi2SeO5/rGO/MIL-88A Z-scheme heterojunction boosting carrier separation for simultaneous removal of Cr (VI) and chloramphenicol, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721048646
8263 Yi-Feng Chen, Sheng Su, Ya-Wei Song, et al., Insights into the interaction between NO and char(N) containing different functional forms: Mechanistic, thermodynamic and kinetic studies, Combust. Flame, 237, 111823 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005666
8264 Ziqi Zheng, Junying Hu, Noam Eliaz, et al., Mercaptopropionic acid-modified oleic imidazoline as a highly efficient corrosion inhibitor for carbon steel in CO2-saturated formation water, Corros. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0010938X21006983
8265 Xiao-Ni Han, Ying Han, Chuan-Feng Chen, Supramolecular tessellations by the exo-wall interactions of pagoda[4]arene, Nat. Commun., 12, 6378 (2021) https://www.nature.com/articles/s41467-021-26729-3
8266 Yingbiao Xu, Jinyong Song, Tingyi Wang, et al., Novel Insights into the Self-assembly Behaviors of Cationic Surfactant and Bivalent Acid: Effects of Group Positions in Bivalent Acid, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221027379
8267 Ying Wei, Guanglu Lu, Dongrun Xie, et al., Degradation of enrofloxacin in aqueous by DBD plasma and UV: Degradation performance, mechanism and toxicity assessment, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721049354
8268 Lixin Zhang, Qian Sun, Teng Su, et al., MOF-Derived 3D Porous Carbon Aerogels as an Efficient Adsorbent for Toluene in Humid Air, J. Environ. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/pii/S2213343721016997
8269 Anish Kumar Das, Sourav Biswas, Surya Sekhar Manna, et al., Solvent-Dependent Photophysical Properties of a Semiconducting One-Dimensional Silver Cluster-Assembled Material, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02867
8270 N. Madadi Mahani. F. Mostaghni, H. Shafiekhani, Density Functional Theory Study of the Reaction Behavior Histidine Modified Polyamidoamine Dendrimer as Nanocarrier for Delivery of Ectoine Drug, Phys. Chem. Res., 10, 225 (2022) https://www.physchemres.org/article_139708_558450b46efdded79ff95cb0cb79083c.pdf
8271 Yuting Wang, Mingqi Liu, Jiayi Li, et al., Experimental and in silico studies of competitive inhibition of family GH10 Aspergillus fumigatus xylanase A by Oryza sativa xylanase inhibitor protein, Int. J. Biol. Macromol. (2021) https://www.sciencedirect.com/science/article/pii/S0141813021023667
8272 Runhui Liang, Wenjuan Xiong, Kin Cheung Lo, et al., Revealing the Photophysical Dynamics of Selected Rigid Donor–Acceptor Systems: From Ligands to Ruthenium(II) Complexes, J. Phys. Chem. Lett., 12, 10927 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03122
8273 Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long, Structural and Electronic Properties of Single-Atom Transition Metal-Doped Boron Clusters MB24 (M = Sc, V, and Mn), ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03740
8274 Yupan Li, Wan Xu, Ting Wang, et al., Mechanisms and Origins of Regioselectivities of Nickel-Catalyzed β,δ-Vinylarylation of Alkenyl Esters with Vinyl Triflates and Arylzinc Reagents, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01153g/
8275 Muzammil Kuddushi, Deepak K. Pandey, Dheeraj Singh, et al., Ionic Hydrogel with Stimuli-Responsive, Self-healable and Injectable Characteristics for the Targeted and Sustained Delivery of Doxorubicin in the Treatment of Breast Cancer, Mater. Adv. (2021) https://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00835H
8276 Mohd Shavez, Aditya N. Panda, Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07378
8277 Nuthalapati Poojith, Madhuprasad Kigga, J. John Rose, et al., Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021019815
8278 Yan Cao, Abdol Ghaffar Ebadi, Zahra Rahmani, et al., Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey, J. Mol. Model., 27, 348 (2021) https://link.springer.com/article/10.1007/s00894-021-04943-6 (Multiwfn was not properly cited!)
8279 Kashifa Fazl-Ur-Rahman, Divya Maldepalli Govindachar, Ganga Periyasamy, Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene, Theor. Chem. Acc., 140, 156 (2021) https://link.springer.com/article/10.1007/s00214-021-02855-5
8280 Tiezhu Su, Yin Li, Qingdian Yan, et al., Efficient naphthenic acid extraction from high acidic oil using novel 1,5-Diazabicyclo[4.3.0]non-5-ene based ionic liquids, J. Clean. Prod. (2021) https://www.sciencedirect.com/science/article/pii/S0959652621038129
8281 Dandan Huang, Dezhi Yang, Yang Lv, et al., Lattice water provides hydrogen atom donor to form hydrate: a case study of chlorbipram: m-hydroxybenzoic acid (1:1) cocrystal, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020135 (Multiwfn was not properly cited!)
8282 Xi-yu Sun, Hong-jing Zhang, Qian Sun, En-Qing Gao, PB@UiO-67-CDC-(CH3)2 as an Ultrasensitive Ratiometric Fluorescence Sensor: Visible “Turn-On” Effect for Detecting Preservatives and Amino Acids, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01048
8283 Wanwan Li, Qingbao Gong, Xing Guo, et al., Synthesis, Reactivity, and Properties of a Class of π-Extended BODIPY Derivatives, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02216 (Multiwfn was not properly cited!)
8284 Gourhari Jana, Ranita Pal, Pratim Kumar Chattaraj, XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07677
8285 Hasnain Sajid, Misbah Asif, Khurshid Ayub, et al., Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome, Surf. Interf. (2021) https://www.sciencedirect.com/science/article/pii/S2468023021006593
8286 Morad El-Hendawy, Ibtesam Desoky, Mahmoud M. Mohamed, A DFT-Weaving of Single Component Bifunctional Organocatalysts for Carbon dioxide/Propylene Oxide Coupling Reaction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04091j/
8287 Deyu Qin, Chen Zhang, Yin Zhou, et al., Dual Optimization Approach to Mo Single Atom Dispersed g-C3N4 Photocatalyst: Morphology and Defect Evolution, Appl. Catal. B (2021) https://www.sciencedirect.com/science/article/pii/S0926337321010298
8288 Meng Li, Ce-Hui Mo, Xuan Luo, et al., Exploring key reaction sites and deep degradation mechanism of perfluorooctane sulfonate via peroxymonosulfate activation under electrocoagulation process, Water Res. (2021) https://www.sciencedirect.com/science/article/pii/S0043135421010435
8289 Ghazala Khanum, Aysha Fatima, Nazia Siddiqui, et al., Synthesis, Single Crystal, Characterization and Computational Study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020123
8290 Zewei Zhang, Yanan Zhu, Yuting Wu, et al., A Localized Planarization Strategy in Hole Mobility Modulation of Disordered Triphenylamine-Based Organic Semiconductors, Adv. Theory Simulat. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202100236
8291 Bansura Banu, Mercy Jennifer, Udith Ferdila, Photocatalytic application of Graphene oxide-ZnO nanocomposite for the reduction of methylene blue dye, Funct. Compos. Struct. (2021) https://iopscience.iop.org/article/10.1088/2631-6331/ac376f/meta
8292 Wen Gan, Ben Huang, Mengzhou Yang, et al., The Reactivity of Nbn+ Clusters with Acetylene and Ethylene to Produce a Cubic Aromatic Metal Carbide Nb4C4+, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04750g/
8293 Liangji Chen, Hao Zhang, Yingxiang Ye, et al., Microporous Polycarbazole Frameworks with Large Conjugated π System for Cyclohexane Separation from Cyclohexane-Containing Mixtures, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04968b/
8294 Yuandong Yu, Guizhao Liang, Interaction mechanism of phenolic acids and zein: A spectrofluorometric and molecular dynamics investigation, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221027574
8295 Chen Chen, Meng-hui Wang, Sudip Pan, Zhong-hua Cui, Planar Hexacoordinate Silicon, Arxiv (2021) https://arxiv.org/ftp/arxiv/papers/2111/2111.04275.pdf
8296 Yichen Zhou, Lin Ma, Andrey V. Lunchev, et al., Switching Pathways of Triplet State Formation by Twisted Intramolecular Charge Transfer, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07045
8297 Renfa Zhang, Xiaosong Xu, Peng Ma, et al., High-energy materials based on 1H-tetrazole and furoxan: molecular design and screening, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020226
8298 Yanfei Zhang, Yunan Zhang, Lixin Liu, et al., Assembly of two pharmaceutical salts of sparfloxacin with pyrocatechuic acid: Enhancing in vitro antibacterial activity of sparfloxacin by improving the solubility and permeability, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020160 (Multiwfn was not properly cited!)
8299 Zhong-yue Chang, Zi-yang Wang, Rui Zhang, Lei Yu, et al., Acceleration of biotic decolorization and partial mineralization of methyl orange by a photo-assisted n-type semiconductor, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S004565352103318X
8300 Jusung An, Peter Verwilst, Hira Azizc, et al., Picomolar-sensitive β-amyloid fibril fluorophores by tailoring the hydrophobicity of biannulated π-elongated dioxaborine-dyes, Bioact. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S2452199X2100520X
8301 Liwei Cheng, Qiaonan Zhu, Jiandong Liang, et al., Flexible Electron-Rich Ion Channels Enable Ultrafast and Stable Aqueous Zinc-Ion Storage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18256
8302 Tarun Kumar Roy, Kuntal Chatterjee, Jai Khatri, Gerhard Schwaab, Martina Havenith, Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters, AIP Adv., 11, 115112 (2021) https://aip.scitation.org/doi/full/10.1063/5.0066419
8303 Ria Sinha Roy, Avik Ghosh, Tamalika Ash, Soumadip Banerjee, Abhijit Das, Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1003297/v1
8304 Branislav Milovanović, Milena Petković, Mihajlo Etinski, Alkaline Earth Cations Binding Mode Tailors Excited-State Charge Transfer Properties of Guanine Quadruplex: A TDDFT Study, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521011616
8305 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Vali Alizadeh, Ganesh Kamath, DFT study of interaction of Palladium Pdn (n = 1–6) nanoparticles with deep eutectic solvents, J. Mol. Graph. Model. (2021) https://www.sciencedirect.com/science/article/pii/S1093326321002436
8306 Gary W. Breton, Competition between the stabilizing effects of saturated alkyl substituents and pi bonds on complexes of silver ion (Ag+) with alkenes, J. Phys. Org. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4301
8307 Zexiu An, Mingxue Li, Yanru Huo, et al., The pH-dependent contributions of radical species during the removal of aromatic acids and bases in light/chlorine systems, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721050671
8308 Xiaoyang Liu, C.Heath Turner, Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421008873
8309 He Wang, Han Wang, Qun Yan, Peroxymonosulfate activation by algal carbocatalyst for organic dye oxidation: Insights into experimental and theoretical, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721066870
8310 Arnav Paul, Renjith Thomas, Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028038
8311 Yonggang Yang, Yang Liu, Beidou Feng, et al., Discerning the multi-color fluorescence in donor-π-acceptor molecules by femtosecond transient absorption spectroscopy, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321007079
8312 Liyang Zhu, Youshi Lan, Qian Liu, et al., Speciation analysis the complexation of uranyl nitrate with tri-n-butyl phosphate in supercritical CO2, RSC Adv., 11, 36391 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra06512b
8313 Xiaoliang Zhao, Jian Zhao, Yuanyuan Sun, et al., Selenite Capture by MIL-101 (Fe) through Fe-O-Se Bonds at Free Coordination Fe Sites, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421026832
8314 Nico Spiller, Ragnar Bjornsson, Serena DeBeer, Frank Neese, Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation, Inorg. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.1c02649
8315 Wen-He Wang, Yan Huang, Shao-Yu Hu, et al., Thermal hazards analysis for benzoyl peroxide in the presence of hexanoic acid, Process Saf. Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0957582021006091
8316 Lilei Zhang, Siwen Tao, Rui Yang, et al., Density, Speed of Sound, and Refractive Index of Binary Mixture Containing Ethyl Isobutyrate with Cyclohexane at Different Temperatures Combined with Experiment and Molecular Simulation, J. Chem. Eng. Data (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jced.1c00582
8317 Mina Mostafavi, Sepideh Tanreh, Mohammad Astaraki, et al., Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5, Phys. B (2021) https://www.sciencedirect.com/science/article/pii/S0921452621006098
8318 Anchong Zhao, Xiulan Wu, Xin Jiang, et al., Unveiling the mechanisms of organic room temperature phospho-rescence in various surrounding environments: a computational study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03010h
8319 Ruihan Xiong, Xiaoting Wei, Wei Jiang, et al., Photodegradation of chloramphenicol in micro-polluted water using a circulatory thin-layer inclined plate reactor, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521033555
8320 Takefumi Yoshida, Ahmed Shabana, Haitao Zhang, et al., Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/618b779dda150690dd9cc86b
8321 Shu Mei, Wu Shao, Shucheng Huang, et al., Novel D–A−π–A Organic Dyes with Phenoxazine as a Donor Unit for Dye-Sensitized Solar Cells: The Effect of an Ethynyl Group on Performance, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02955
8322 Ankit Pandeya, Ling Yang, Olaniyi Alegun, Biotinylation as a tool to enhance the uptake of small molecules in Gram-negative bacteria, PLOS ONE (2021) https://journals.plos.org/plosone/article%3Fid%3D10.1371/journal.pone.0260023
8323 Li Zhang, Hongcen Zheng, Yonghai Gan, et al., An all-in-one approach for synthesis and functionalization of nano colloidal gold with acetylacetone, Nanotechnology (2021) https://iopscience.iop.org/article/10.1088/1361-6528/ac38e7/meta (Multiwfn was not properly cited!)
8324 Mariya V. Grudova, Victor N. Khrustalev, Alexey S. Kubasov, et al., Adducts of 2-Pyridylselenenyl Halides and Nitriles as Novel Supramolecular Building Blocks: Four-Center Se···N Chalcogen Bonding versus Other Weak Interactions, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00954
8325 Yajuan Qu, Yigang Liu, Hongru Zhang, et al., Application of Imidazolium-based Polyionic Liquids to Separate the 1,3,5-Trioxane-Water/Ethanol-Water System Based on Experimental Verification and Molecular Mechanism Analysis, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S016773222102804X
8326 Sarvesh Kumar Pandey, Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04395
8327 Luyao Zhang, Yingxian Shi, Tao Wang, et al., Fabrication of novel anti-fouling poly(m-phenylene isophthalamide) ultrafiltration membrane modified with Pluronic F127 via coupling phase inversion and surface segregation, Sep. Purif. Technol., 282, 120106 (2022) https://www.sciencedirect.com/science/article/pii/S1383586621018116
8328 Lukas Ahrens, Nikolaus Wollscheid, Jie Han, et al., Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07122
8329 Yumiao Ma, Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET), ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/619b904de0ea84dabca2d819
8330 Yiyang Bo, Wanbao Wu, Ruitian Guo, et al., Bipyridine Carboxylic Acid as a High-Performance Anode Material for Lithium- and Sodium-Ion Batteries, Electrochim. Acta (2021) https://www.sciencedirect.com/science/article/abs/pii/S0013468621019125
8331 Xiaoyun Liu, Lili Yang, Minxiang Wang, et al., Insights into the Formation and Profile of Chlorinated Polycyclic Aromatic Hydrocarbons during Chlorobenzene and Chloroethylene Manufacturing Processes, Environ. Sci. Technol. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c05688
8332 Xinyang Li, Hao Zhang, Fujun Ma, et al., Electro-catazone treatment of ozone-resistant drug ibuprofen: interfacial reaction kinetics, influencing mechanisms, and degradation sites, J. Hazard. Mater. Adv. (2021) https://www.sciencedirect.com/science/article/pii/S277241662100022X
8333 Ping Li, Zijie Wang, Shuang Wang, et al., Construction of High-Performance Carbene–Metal–Amide-Like TADF Materials: A Theoretical Study, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07192
8334 Rui Feng, Zi-Ying Li, Zhao-Quan Yao, et al., In-situ cation exchange enhances room temperature phosphorescence of a family of metal-organic frameworks, Sci. China Chem. (2021) https://link.springer.com/article/10.1007/s11426-021-1123-3
8335 Hanie Alizadeh, Masoud Mirzaei, Amir Sh. Saljooghi, et al., Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration, RSC Adv., 11, 37403 (2021) https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA08258B
8336 Robert Gericke, Jörg Wagler, Coordination and Electrochemical Switching on Paddle-Wheel Complexes Containing an As–Ru or a Sb–Ru Axis, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02735
8337 Mingxue Li, Zexiu An, Yanru Huo, et al., Simulation degradation of bromophenolic compounds in chlorine-based advanced oxidation processes: Mechanism, microscopic and apparent kinetics, and toxicity assessment, Chemosphere (2021) https://www.sciencedirect.com/science/article/abs/pii/S0045653521035062
8338 Jinlong Fan, Gang Wang, Shuo Xu, et al., Removal of impurities from bismuth pickling solution using solvent extraction with TBP, Hydrometallurgy, 207, 105779 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304386X21002280
8339 J. Jebasingh Kores, I. Antony Danish, T. Sasitha, et al., Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT, 7, e08377 (2021) https://www.sciencedirect.com/science/article/pii/S2405844021024804
8340 Zexiu An, Xiaofei Bo, Qiong Mei, et al., Theoretical insights into the degradation of swep by hydroxyl radicals in atmosphere and water environment: Mechanisms, kinetics and toxicity, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721067279
8341 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells, Comput. Theor. Chem., 1207, 113508 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21003662
8342 Xiangrui Yu, Yunjian Cao, Yuanzuo Li, et al., Substituent effect induced the distinctive ESIPT reaction and photophysical property of N-salycilidene-5-chloroaminopyridine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020238
8343 Jiaofeng Wu, Baichun Hu, Shuaizhong Lu, et al., Identification of raloxifene as a novel α-glucosidase inhibitor using a systematic drug repurposing approach in combination with cross molecular docking-based virtual screening and experimental verification, Carbohyd. Res., 511, 108478 (2022) https://www.sciencedirect.com/science/article/pii/S0008621521002470
8344 Yuechao Cao, Xuxing Wan, Wei Li, et al., Revealing the Dissolution Behavior of trans-p-Methoxycinnamic acid in 12 Organic Solvents by Parametric model and Molecular Simulation, J. Chem. Thermodyn. (2021) https://www.sciencedirect.com/science/article/pii/S0021961421002974
8345 Zhilin Zhang, Heng Ding, Yan Li, et al., Nitrogen-doped biochar encapsulated Fe/Mn nanoparticles as cost-effective catalysts for heterogeneous activation of peroxymonosulfate towards the degradation of bisphenol-A: Mechanism insight and performance assessment, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621018414
8346 Jeremy Patrick Bard, Systematic Synthesis and Characterization of the 2-λ5-Phosphaquinolin-2-One Scaffold Towards Their Optimization and Application, PhD dissertation of University of Oregon (2021) https://www.proquest.com/openview/54a82a0950cfb04ed43b5c982e068152/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy
8347 Qi Liang Lu, Yong Ling, Qi Quan Luo, Magnesium dimer entrapped in cyclo[18]carbon: Mg2@C18, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/pii/S0009261421009040
8348 Marziya Rizvi, Husnu Gerengi, Preeti Gupta, Experimental Methods of Corrosion Inhibition Assessment, ACS Symposium Series, Vol. 1403 (2021) https://pubs.acs.org/doi/abs/10.1021/bk-2021-1403.ch004
8349 Yin-Feng Wang, Jiangen Huang, Zhi-Jun Wang, et al., Superalkali-alkalide ion pairs δ+(M-HMHC)-M’ δ - (M, M’ = Li, Na and K) serving as high-performance NLO molecular materials, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028269
8350 Quanjiang Li, Shenghui Chen, Li Wang, Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System, Catalysts (2021) https://www.mdpi.com/2073-4344/11/11/1375
8351 Pengcheng Yao, Lyujun Chen, Yongming Zhang, et al., The pre-oxidation kinetics and mechanism of sulfapyridine for biodegradability improvement, J. Clean. Prod., 329, 129698 (2021) https://www.sciencedirect.com/science/article/pii/S0959652621038750
8352 Sara Rozas, Noor Alomari, Santiago Aparicio, Mert Atilhan, Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0074823
8353 Yazhou Li, Xuhui Lin, Fang Ma, Yirong Mo, Computational Study of CO2 Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group Effect, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04758
8354 Xiufang Hou, Xiaoming Song, Yuxin Ren, Wenzhuo Dong, Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S2210271X21003704
8355 Tao Zhang, Dan Wang, Ruirui Fang, et al., Intermolecular Interaction and Extraction Explorations for Separation of High-Boiling Neutral Nitrogen Compounds Using Biodegradable Ionic Liquids, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c05381
8356 Shunqi Dong, Yongze Liu, Li Feng, Liqiu Zhang, Oxidation of pyrazolone pharmaceuticals by peracetic acid: Kinetics, mechanism and genetic toxicity variations, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521034196
8357 Qingyu Hu, Yuting Sun, Peihong Yuan, et al., Quantitative structure-retention relationship for reliable metabolite identification and quantification in metabolomics using ion-pair reversed-phase chromatography coupled with tandem mass spectrometry, Talanta, 238, 123059 (2022) https://www.sciencedirect.com/science/article/pii/S0039914021009814
8358 Ye-Tao Chen, Wenbin Chen, Jiaxing He, et al., Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09151
8359 Boqiang Gao, Qianqian Chang, Zhonghua Xi, et al., Fabrication of environmentally-friendly composited sponges for efficient removal of fluoroquinolones antibiotics from water, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421027655
8360 Xin Wang, Li Yang, Gang Fu, Yanglin Chen, et al., Experimental and theoretical investigation for the cycloaddition of carbon dioxide to epoxides catalyzed by potassium and boron co-doped carbon nitride, J. Colloid Interf. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0021979721019548
8361 Ning Yang, Linjie Lu, Linhua Zhu, et al., Phosphomolybdic acid encapsulated in ZIF-8-based porous ionic liquids for reactive extraction desulfurization of fuels, Inorg. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qi/d1qi01255j/ (Multiwfn was not properly cited!)
8362 Mei Liu, Yongcheng Zhu, Xiaolin Wang, et al., Absorption Features of CdTe Nanoclusters: Aspect Ratio Dependency of the Singlet/Doublet from First-Principles Calculations, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07005
8363 P. Sangeetha, S. Mullainathan, S. Muthu, et al., ELECTRONIC PROPRTIES (IN DIFFERENT SOLVENTS), SPECTROSCOPIC PROGRESSION AND EVALUATION ON 4-MORPHOLINEPROPANE SULFONIC ACID ALONG WITH MOLECULAR DOCKING ANALYSIS, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028324
8364 B. S Chethan, N. K Lokanath, Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021020573
8365 Canpu Yang, Peng Song, Reda El-Shishtawy, et al., Photovoltaic performance and power conversion efficiency prediction of double fence porphyrins, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03593b
8366 Jin Xinghui, Liu Luhao, Zhou Jianhua, Hu Bingcheng, Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials, Struct. Chem. (2021) https://link.springer.com/article/10.1007/s11224-021-01849-0
8367 Xuemei Zhong, Siai Zhou, Jiaming Ao, et al., Zinc(II) Iodide-Directed β-Mannosylation: Reaction Selectivity, Mode, and Application, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02091
8368 Zhi-wei Zeng, Yu-ji Liu, Zhao-yang Yin, et al., Unexpected reactions of 7-amino-8-nitrotetrazolo[1,5-c]pyrimidine, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647221000725
8369 Rongji Zhu, Xi Chen, Na Shu, et al., Computational Study of Photochemical Relaxation Pathways of Platinum(II) Complexes, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07017
8370 Juan Wang, Nai-Xin Zhang, Congzhi Wang, et al., Theoretical probing of twenty-coordinate actinide-centered boron molecular drums, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp03900h
8371 Carlos Augusto Cabral Kramer, Amison Rick L.da Silva, Pedrode Lima-Neto, Luciene Santosde Carvalho, Computational approach in lignin structural models: Influence of non-covalent intramolecular interactions on βO4 bond properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021020597
8372 Zeki Büyükmumcu, Sema OZTURK YILDIRIM, Gökalp Çetin, et al., Synthesis and Crystal Structure of Benzyl 4-(2-fluoro-4-(trifluoromethyl)phenyl)- 2,6,6-trimethyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and Its DFT Analysis Combined with Bond Order Modeling in Terms of The Bond Critical Point Quantities, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1068016/v1
8373 Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev, et al. On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms, Crystals, 11, 1406 (2021) https://www.mdpi.com/2073-4352/11/11/1406/htm
8374 Kongqi Chen, Ganggang Li, Han Zhang, et al., Construction of sublimable pure organic ionic material with high solid luminescence efficiency based on anion-π+ interactions tuning strategy, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721052207 (Multiwfn was not properly cited!)
8375 Dhurba Sapkota, Rajendra Parajuli, Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes, Amrit Res. J., 2, 103 (2021) https://www.nepjol.info/index.php/arj/article/view/40748
8376 Mona Daneshgar Moghaddam, Saeed Jamehbozorgi, Mahyar Rezvani, et al., Theoretical treatment of interaction of pyrazinamide with graphene and h-SiC monolayer: A DFT-D3 study, Phys. E (2021) https://www.sciencedirect.com/science/article/pii/S1386947721004331
8377 Ambrish Kumar Srivastava, On the surface interaction of C60 with superalkalis: a computational approach, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1999519
8378 Tuncay Karakurt, Muharrem Dinçer, Alaaddin Cukurovali, Ibrahim Yilmaz, Quantum Chemical Calculations of 5-Diethylamino-2-{[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-Hydrazonomethyl}-Phenol Single Crystal Containing Heteroatoms, Polycycl. Aromat. Comp. (2021) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.2004173
8379 Jinfeng Zhong, Yifei Li, Xiaoli Qin, et al., Improving the freeze-thaw stability of emulsions via combing phosphatidylcholine and modified starch: A combined experimental and computational study, Int. J. Food Sci. Technol. (2021) https://ifst.onlinelibrary.wiley.com/doi/abs/10.1111/ijfs.15468
8380 Mahmoud A. A. Ibrahim, Mohamed Shehata, Mahmoud E.S Soliman, et al., Unusual Chalcogen∙∙∙Chalcogen Interactions in Like∙∙∙Like and Unlike Y=C=Y∙∙∙Y=C=Y Complexes (Y = O, S, and Se), Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02706a
8381 Ruyi Jin, Yibao Fan, Yujun Ruan, et al., Application of MOE Software in Teaching of Molecular Docking, Chin. J. Chem. Edu. (2021) http://www.hxjy.chemsoc.org.cn/CN/abstract/abstract13014.shtml
8382 De-Jing Li, Qiao-hong Li, Zhi-Gang Gu, Jian Zhang, Oriented Assembly of 2D Metal-Pyridylporphyrinic Framework Films for Giant Nonlinear Optical Limiting, Nano Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.1c03655
8383 Xin Bai, Man Li, Jinlun Li, et al., Graphitic Carbon Nitride Codoped with Sulfur and Yttrium for Efficient Visible-Light Photocatalytic Performance, ACS Appl. Energy Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsaem.1c03057
8384 Jiao Liu, De-Guang Liu, Wan Nie, et al., Mechanistic study on the regioselective Ni-catalyzed methylation-alkenylation of alkyne with AlMe3 and allylic alcohol, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/qo/d1qo01580j
8385 Hui-Qing Yang, Zhao-Xu Chen, Theoretical Studies on Bimetallic Salen Complexes Catalyzed Epoxide Hydration: Effects of Metal Centers, Substrates, and Ligands, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c07707
8386 Duy Quang Dao, Dinh Hieu Truong, Thi Le Anh Nguyen, et al., Insight into SERS Chemical Enhancement Mechanism of Fungicide Thiram Adsorbed on Silver Nanoparticles, J. Clust. Sci. (2021) https://link.springer.com/article/10.1007/s10876-021-02197-z
8387 Qinyue Wu, Yan Zhang, Min-hua Cui, et al., Pyrolyzing pharmaceutical sludge to biochar as an efficient adsorbent for deep removal of fluoroquinolone antibiotics from pharmaceutical wastewater: performance and mechanism, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421027679
8388 Linmin Zou, Song Guo, Hongying Lv, et al., Molecular design for organic luminogens with efficient emission in solution and solid-state, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S014372082100824X
8389 Safa Teka, Melek Hajji, Achref Jebnouni, et al., Non-covalent assembly of β-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021020883
8390 Ben-Chao Zhu, Ping-Ji Deng, Lu Zeng, Jia Guo, Computational exploration of gallium-doped neutral and anionic magnesium nanocluster materials: Ga2Mgnq (n = 1–11; q=0, −1) nanocluster’s properties based on DFT, Mater. Today Commun., 29, 103004 (2021) https://www.sciencedirect.com/science/article/abs/pii/S2352492821009892
8391 A. D. Fedorenko, I. S. Fomenko, M. I. Gongola, et al., CRYSTAL STRUCTURE AND X-RAY CRYSTALLOGRAPHIC ANALYSIS OF THE BINUCLEAR CLUSTER THIOCYANATE COMPLEX OF NIOBIUM(IV), J. Struct. Chem., 62, 1531 (2021) https://link.springer.com/article/10.1134/S0022476621100073
8392 Lianne Hei-Yin Lo, Man-Chung Tang, Shiu-Lun Lai, et al., Incorporation of Fluorene and Its Heterocyclic Spiro Derivatives To Realize High-Performance and Stable Sky-Blue-Emitting Arylgold(III) Complexes, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c15891
8393 Hui Liu, Hao Chen, Xiaofeng Xie, et al., Low-temperature Hg0 abatement by ionic liquid based on weak interaction, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421028053
8394 Xiaomin Qiu, Yajuan Qu, Mengjing Zhou, et al., Comparison of Deep Eutectic Solvents and Organic Solvent Effects on the Separation of Ternary Azeotropes by the Experimental Study and Molecular Simulation, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c06379
8395 Yue Ding, Yong Shi, Wei Xiong, et al., Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c17352
8396 Hao Liang, Guoxun Zhu, Xiaoyun Pu, Liqin Qiu, Copper-Catalyzed Enantioselective C–H Arylation between 2-Arylindoles and Hypervalent Iodine Reagents, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c03596
8397 Xiaotian Fan, Zhanxin Liu, Jianguang Huang, et al., Synthesis, curing mechanism, thermal stability, and surface properties of fluorinated polybenzoxazines for coating applications, Adv. Compos. Hybrid Mater. (2021) https://link.springer.com/article/10.1007/s42114-021-00381-3 (Multiwfn was not properly cited!)
8398 Junqing Yang, Gu-Dan Zhang, Jianguo Zhang, et al., New perspective on the laser initiation for metal tetrazine complexes: a theoretical study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02319e/
8399 Qian Zhou, Huitian Du, Zhen Chen, et al., Two-photon excited fluorescence from ground-state charge-transfer cocrystals of acridine and 1,2,4,5-tetracyano-benzene, Dyes Pigments, 198, 109965 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008317
8400 Xiu-Fang Zheng, Da-Gang Zhou, Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation, Comput. Theor. Chem., 1207, 113523 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21003819
8401 Shuchang Luo, Yangyang Su, Yingli Wang, Xiaoyuan Sun, Theoretical studies on dicopper(II) complexes of phenoxido-bridged ligands: Magneto-structural correlations, Comput. Theor. Chem., 1207, 113524 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21003820
8402 Jiawei Wen, Pengge Ning, Zhi Sun, et al., Quantitative tuning of ionic metal species for ultra-selective metal solvent extraction toward high-purity vanadium products, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421027254
8403 Qibo Wang, Tianhua Wang, Kai Xu, et al., Preparation, structure analysis and performance characterization of a novel organic second-order nonlinear optical crystal DOBT, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021020949
8404 Tian Lu, Qinxue Chen, Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems, ChemRxiv (2021) http://doi.org/10.26434/chemrxiv-2021-628vh
8405 Shiliang Chen, Zhijing Wu, Qiujin Fan, Jiachi Huang, Graphene-oxide-bacterial-cellulose nanohybrid gives a “substrate-driven enhancement” effect to catalytic activity of phthalocyanine, Cellulose (2021) https://link.springer.com/article/10.1007/s10570-021-04336-1
8406 Jihua Wang, Wenyue Dong, Zhenjun Si, et al., Synthesis and enhanced nonlinear optical performance of phthalocyanine indium polymers with electron-donating group porphyrin by efficient energy transfer, Dyes Pigments, 198, 109985 (2022) https://www.sciencedirect.com/science/article/pii/S0143720821008512
8407 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Unveiling the influence of atomic electronegativity on the double ESIPT processes of uralenol: A theoretical study, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521012373
8408 Tian-Ci Wang, Ling Zhu, Shiwei Luo, et al., Palladium-Catalyzed Enantioselective C(sp3)–H/C(sp3)–H Umpolung Coupling of N-Allylimine and α-Aryl Ketones, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c10721
8409 Shideng Yuan, Heng Zhang, Xueyu Wang, et al., Molecular insights into the uptake of SiO2 nanoparticles on phospholipid membrane: Effect of surface properties and particle size, Colloid Surface B, 210, 112250 (2022) https://www.sciencedirect.com/science/article/pii/S0927776521006962
8410 Naila Naeem, Rao Aqil Shehzad, Muhammad Ans, et al., Dopant Free Triphenylamine (TPA) Based Hole Transport Materials with Excellent Photovoltaic properties for High-Performance Perovskite Solar Cells, Energy Technol.-Ger. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202100838
8411 Qianzhen Shao, Yaoyukun Jiang, Zhongyue J. Yang, EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/619dc25da12923d5f64c1383
8412 Wan-Wan Yao, Yin Qian, Xuan-Rong Chen, Xiao-Ming Ren, A blockwall-type layered bis(dithiolato)nickelate radical salt exhibiting high-κ and two-dimensional antiferromagnetic coupling feature, Chin. J. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.202100710
8413 Xue Lia, Yin Zhanga, Hongping Li, et al., Synthesis of asymmetric [bis(imidazolyl)-BH2]+-cation-based ionic liquids as potential rocket fuels, RSC Adv., 11, 38040 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra07149a
8414 Francesco Rodella, Rishabh Saxena, Sergey Bagnich, et al., Low efficiency roll-off blue TADF OLEDs employing a novel acridine–pyrimidine based high triplet energy host, J. Mater. Chem. C (2021) https://pubs.rsc.org/en/content/articlehtml/2021/tc/d1tc03598c
8415 Julian P. Schroers, Max N. Kliemann, John M. A. Kollath, Michael E. Tauchert, How Cationic Metalloligands Affect the Coordination of Lewis Basic Ligands in RhI Complexes, Organometallics (2021) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00449
8416 Xiaofang Zeng, Xinrui Miao, Yi Wang, et al., Solvent Co-adsorption Changing the Type of Halogen-Based Bonds Associated with the Position of Bromine Substituents Revealed by Scanning Tunneling Microscopy, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c07870
8417 Ryan J. MacDonell, Serguei Patchkovskii, Michael S. Schuurman, A comparison of partial atomic charges for electronically excited states, Arxiv (2021) https://arxiv.org/pdf/2111.12208.pdf
8418 Jingyang Zhang, Yumiao Ma, Ke Qiu, et al., Elucidating the Selectivity of Dyotropic Rearrangements of β-Lactones: A Computational Survey, Org. Chem. Front. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/qo/d1qo01591e/
8419 Anthuan Ferino-Pérez, Fritz-Line Vélayoudom, Lyonel Belia, et al., In silico development of new PET radiopharmaceuticals from mTOR inhibitors, J. Mol. Graph. Model., 111, 108057 (2022) https://www.sciencedirect.com/science/article/pii/S109332632100228X (Multiwfn was not properly cited!)
8420 Zhaofeng Yang, Zhenzhu Cao, Rehana Bano, et al., A systematic investigation of structural growth patterns and electronic properties of [LuGen]+/0 and [Gen+1]+/0 (n = 1–17) nanoalloy clusters, Mater. Today Commun., 30, 103018 (2022) https://www.sciencedirect.com/science/article/pii/S2352492821010035
8421 Ruiyuan Liu, Shuyan Yang, Yuqiang Ding, Dasha Xia, Study on Thermodynamic property of Pyrrolylaldiminate Dialkyl-aluminum (Methyl- and Ethyl- substituted) Complexes, J. Organomet. Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0022328X21005131
8422 Jinzhi Cui, Shaokang Cai, Shurong Zhang, et al., Degradation of a non-oxidizing biocide in circulating cooling water using UV/persulfate: Kinetics, pathways, and cytotoxicity, Chemosphere (2021) https://www.sciencedirect.com/science/article/pii/S0045653521035360 (Multiwfn was not properly cited!)
8423 Tianyun Jin, Pinglin Li, Cili Wang, et al., Jellynolide A, pokepola esters, and sponalisolides from the aquaculture sponge Spongia officinalis L, Phytochem., 194, 113006 (2022) https://www.sciencedirect.com/science/article/pii/S0031942221003551
8424 Yi Kong, Zhe Cui, Shaoguang Wang, et al., 基于煤气化废水处理流程萃取剂选择的量子力学计算, J. Qingdao Univ. Sci. Technol. (Nat. Sci. Ed.), 42, 39 (2021) http://doi.org/10.16351/j.1672-6987.2021.01.006
8425 Zhangrong Lou, Jinfeng Zhao, Debin Ji, Theoretical insights into the excited state processes of a novel fluorescent probe for thiophenol with large stokes shift, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/pii/S1010603021005591
8426 Fei Deng, Dongsheng Sun, Shixu Yang, et al., Comparison of Rhodamine 6G, Rhodamine B and Rhodamine 101 Spirolactam Based Fluorescent Probes: A Case of pH Detection, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521012397
8427 Yujing Zhang, Xiaoqin Nie, Faqin Dong, et al., Polyamine-modified polyacrylonitrile fibers for efficient removal of U(VI) from real fluorine-contained low-level radioactive wastewater, J. Water Proc. Eng., 45, 102452 (2022) https://www.sciencedirect.com/science/article/pii/S2214714421005390 (Multiwfn was not properly cited!)
8428 Yuan Tao, Bowen Yan, Nana Zhang, et al., Do non-thermal effects exist in microwave heating of glucose aqueous solutions? Evidence from molecular dynamics simulations, Food Chem. (2021) https://www.sciencedirect.com/science/article/pii/S0308814621026832
8429 Orestis George Ziogos, Adam Kubas, Zdenek Futera, et al., HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076010
8430 Raghubeer S. Bangari, Anshul Yadav, Prachi Awasthi, Niraj Sinha, Experimental and Theoretical Analysis of Simultaneous Removal of Methylene Blue and Tetracycline using Boron Nitride Nanosheets as Adsorbents, Colloid. Surface A (2021) https://www.sciencedirect.com/science/article/pii/S0927775721018124
8431 Dan Fan, Li Chen, Changwei Wang, et al., Inter-anion chalcogen bonds: Are they anti-electrostatic in nature? J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076872
8432 Zidan Zhang, Dachey Lin, Venkat Ganesan, Mechanisms of ion transport in lithium salt-doped polymeric ionic liquid electrolytes at higher salt concentrations, J. Poly. Sci. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/pol.20210737
8433 Liang Xie, Wei Zhou, Zhibin Qu, et al., Understanding the activity origin of oxygen-doped carbon materials in catalyzing the two-electron oxygen reduction reaction towards hydrogen peroxide generation, J. Coll. Interf. Sci. (2021) https://www.sciencedirect.com/science/article/pii/S0021979721020543
8434 Chenghong Qiang, Nan Li, Shixiang Zuo, et al., Microwave-assisted synthesis of RuTe2/black TiO2 photocatalyst for enhanced diclofenac degradation: Performance, mechanistic investigation and intermediates analysis, Sep. Purif. Technol. (2021) https://www.sciencedirect.com/science/article/pii/S1383586621019195
8435 Ze-jun Liu, Jin-quan Wan, Zhi-cheng Yan, et al., Efficient removal of ciprofloxacin by heterogeneous electro-Fenton using natural air–cathode, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721053419
8436 Yan Wang, Lun Cai, Shichao Du, et al., Solid-liquid equilibrium of ropivacaine in fourteen organic solvents: An experimental and molecular simulation study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221028889
8437 Xuan Meng, Liying Song, Haiyun Han, et al., A novel mechanism of intramolecular proton transfer in the excited state of 3-hydroxy-4H-benzochromone derivatives: A new explanation at the theoretical level, J. Photochem. Photobiol. A, 425, 113690 (2022) https://www.sciencedirect.com/science/article/pii/S101060302100558X
8438 Joselitode Oliveira Neto, Márcia Machado Marinho, João Alisonde Moraes Silveira, et al., Synthesis and potential vasorelaxant effect of a novel ruthenium-based nitro complex, J. Inorg. Biochem. (2021) https://www.sciencedirect.com/science/article/pii/S0162013421003135
8439 Mwadham M.Kabanda, Indra Bahadur, A DFT and MP2 mechanistic and kinetic study on hypohalogenation reaction of cysteine and N-acetylcysteine in aqueous solution, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/pii/S0167732221029160
8440 Ning Wang, Lin He, Xiaomin Sun, et al., The transformation of Benzophenone-3 in natural waters and AOPs: the roles of reactive oxygen species and potential environmental risks of products, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/pii/S0304389421029101
8441 Hongyi Pan, Siming Nie, Zelin Wang, et al., Ultrasound-assisted extraction of phytochemicals from Cili leaves with a novel CO2-responsive surfactant-aqueous and extraction mechanism, Ind. Crop. Prod., 175, 114241 (2022) https://www.sciencedirect.com/science/article/pii/S0926669021010062 (Multiwfn was not properly cited!)
8442 Xiao Zhu, Liqiang Zhang, Tao Wang, et al., An updated study on NO catalytic oxidation over activated carbon: The effect of pore structure and a dual-site mechanism, Fuel (2021) https://www.sciencedirect.com/science/article/pii/S0016236121024947
8443 A. Dhandapani, S. Veeramanikandan, Raju Suresh Kumar, et al., Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5‑dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021021220
8444 Qiang Guo, Jincheng Zhang, Xiaoyu Li, et al., Photophysical and electrochemical properties of alternating copolymers consisting of 3,4-ethylenedioxythiophene and 4,4′-diphenylamine/3,6-carbazole, Polym.-Plast. Tech. Mat. (2021) https://www.tandfonline.com/doi/abs/10.1080/25740881.2021.2005095
8445 Mouna Harzallah, Mouna Medimagh, Noureddine Issaoui, et al., Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-µ-chlorido-bis[dichloridomercurate(II)], J. Coord. Chem. (2021) https://www.tandfonline.com/doi/abs/10.1080/00958972.2021.2006649
8446 Qiao Chen, Xinyu Chen, Yanning Han, et al., Multistimuli-Responsive Fluorescent Switches Based on Reversible Decomposition and Regeneration of charge-transfer Complexes, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01208
8447 Ruyi Zhao, Guodong Liu, Guohua Wei, et al., Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05000
8448 Shuangfei Zhu, Wei Yang, Qiang Gan, Changgen Feng, Comparative Quantum Chemistry Study on the Unimolecular Decomposition Channels of Pyrazole and Imidazole Energetic Materials, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08274
8449 Hongqing Zhu, Yilong Zhang, Lintao Hu, et al., Dynamic Simulation Based on a Simplified Model of 1/3 Coking Coal Molecule and Its Formation Characteristics of Hydration Films, ACS Omega (2021) https://pubs.acs.org/doi/full/10.1021/acsomega.1c03345
8450 Dong-En Wu, Qin-Yuan Yin, Qing-Hui Guo, Position of Biphenyl Group Turning The Structure and Photophysical Property of D-π-π-A Prototype Fluorescent Material, Research Square (2021) https://www.researchsquare.com/article/rs-1084454/v1
8451 Jiaojiao Hao, Yang Yang, Theoretical Investigation of the Excited-State Dynamics Mechanism of the Asymmetric Two-Way Proton Transfer Molecule BTHMB, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05530
8452 Luis Gutiérrez-Arzaluz, Issatay Nadinov, George Healing, et al., Ultrafast Aggregation-Induced Tunable Emission Enhancement in a Benzothiadiazole-Based Fluorescent Metal–Organic Framework Linker, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c08889 (Multiwfn was not properly cited!)
8453 Steve Scheiner, On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09213
8454 Bowei Wu, Arsh S. Hazrah, Nathan A. Seifert, et al., Higher-Energy Hexafluoroisopropanol···Water Isomer and Its Large Amplitude Motions: Rotational Spectra and DFT Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09058
8455 Sushil Kumar Pandey, Tahira Firdoos, Pretam Kumar, et al., An insight into triel bonds in O,O'-diarylphosphorodithioates of thallium(I): Experimental and theoretical investigations, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04852j/
8456 Bo Jin, Rui Sun, Bin Huo, et al., M©B7O7+ (M = Ni, Pd, Pt): Aromatic molecular stars with a planar heptacoordinate transition metal, Chem. Commun. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cc/d1cc05844d/
8457 Krishna Gopal Chattaraj, Sandip Paul, Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid-Melamine Clusters, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp03695e/
8458 Tingting Xu, Yi Han, Zhongjin Shen, et al., Antiaromatic Dicyclopenta[b,g]/[a,f]naphthalene Isomers Showing an Open-Shell Singlet Ground State with Tunable Diradical Character, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c06677
8459 Jingjing Guo, Jun Dai, Xiaoluo Peng, et al., 9,10-Phenanthrenequinone: A Promising Kernel to Develop Multifunctional Antitumor Systems for Efficient Type I Photodynamic and Photothermal Synergistic Therapy, ACS Nano (2019) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c07730
8460 Siyuan Zhou, Wangzi Li, Qi Zhao, et al., Detoxification of the Toxic Sulfur Mustard Simulant by a Supramolecular Antidote in Vitro and in Vivo, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c15890
8461 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales, J. Am. Chem. Soc. (2021) https://pubs.acs.org/doi/abs/10.1021/jacs.1c09222
8462 Shuai Qian, Xiaoyang Liu, C. Heath Turner, Jason E. Bara, Glycerol-derived Solvents Containing Two or Three Distinct Functional Groups Enabled by Trifluoroethyl Glycidyl Ether, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17533
8463 Yi-Cong Lou, Pu Jing, DFT study of the stabilization effect on anthocyanins via secondary interactions, Food Chem.: Mol. Sci., 3, 100057 (2021) https://www.sciencedirect.com/science/article/pii/S2666566221000484
8464 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Body centered non-fullerene acceptors substitution on triangular shaped Sub-phthalocyanines (SubPcs) based A-D-A organic solar cells: A step toward new strategies for better performances, Opt. Quantum Elect., 54, 21 (2022) https://link.springer.com/article/10.1007/s11082-021-03413-w (Multiwfn was not properly cited!)
8465 Hang Yang, YanFei Hu, YuQuan Yuan, et al., Structural and electronic configuration of medium-sized strontium doped magnesium SrmMgn clusters and their anions, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/nj/d1nj04116a/
8466 Zirui Wang, Weiyin Yan, Guoxiang Zhao, et al., Novel Third-Order Nonlinear Optical Materials with Craig-Möbius Aromaticity, J. Phys. Chem. Lett., 12, 11784 (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03541
8467 Min Tan, Tao Li, Henan Cui, et al., Investigation on the Ionic Composition and Spectroscopic Properties of Molten NaF–AlF3–Al2O3 Salts at 1300 K, Metall. Mater. Trans. B (2021) https://link.springer.com/article/10.1007/s11663-021-02384-3
8468 Yang Pan, Yanan Guo, Jiangying Liu, et al., PDMS with Tunable Side Group Mobility and its Highly Permeable Membrane for Removal of Aromatic Compounds, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202111810
8469 Guoxuan Li, Chengmin Gui, Ruisong Zhu, Zhigang Lei, Deep eutectic solvents for efficient capture of cyclohexane in VOCs: Thermodynamic and molecular mechanism, AIChE J. (2021) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17535
8470 Peng Gao, Zonghang Liu, Fuchun Zhang, Computational Evaluation of Li-doped g-C2N Monolayer as Advanced Hydrogen Storage Media, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921043846
8471 Xiaoling Cui, Jingjing Zhang, Jie Wang, et al., Antioxidation Mechanism of Highly Concentrated Electrolytes at High Voltage, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c19969 (Multiwfn was not properly cited!)
8472 Steve Scheiner, Maximal occupation by bases of π-hole bands surrounding linear molecules, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26792
8473 Ning Xie, Hanbo Yu, Jiaxuan Wang, et al., Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09305
8474 Xun Han, Min Liu, Zhong Huang, et al., Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00933
8475 Qiu-Feng Wang, Hong-Chuan Fan, Qian Zhou, et al., Reversible Photochromic Coordination Polymer by Phototriggered Subtle Molecular Conformation Variations, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02657
8476 Xiaoye Wang, Yulong You, Xiangxin Han, Xiumin Jiang, Product distribution and coke formation during catalytic pyrolysis of oil shale with zeolites, J. Therm. Anal. Calorim. (2021) https://link.springer.com/article/10.1007/s10973-021-11138-x
8477 Pulkit Kumar, Deepak K. Pandey, Ajit Kumar Parwani, Dheeraj K. Singh, A comprehensive multidisciplinary investigation on CO2 capture from diesel engine, Environ. Sci. Pollut. Res. (2021) https://link.springer.com/article/10.1007/s11356-021-17812-9
8478 Mariusz J. Bosiak, Alicja A. Zielińska, Piotr Trzaska, et al., Buchwald–Hartwig Amination of Aryl Halides with Heterocyclic Amines in the Synthesis of Highly Fluorescent Benzodifuran-Based Star-Shaped Organic Semiconductors, J. Org. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.joc.1c01583
8479 Biswajit Sahariah, Bani Kanta Sarma, Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts, J. Phys. Chem. B (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07875
8480 Jing Yu, Xidong Lin, Jiapeng Liu, et al., In Situ Fabricated Quasi-Solid Polymer Electrolyte for High-Energy-Density Lithium Metal Battery Capable of Subzero Operation, Adv. Energy Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202102932
8481 Yihong Liang, Wanbao Wu, Jinwei Cao, et al., Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte, Small (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202104538
8482 PHADISHE SOLOMON POLE, A COMPUTATIONAL STUDY OF CISPLATIN AND ITS DERIVATIVES TOWARDS THE ANALYSIS, IMPROVEMENT AND DESIGN OF ANTICANCER AGENTS, MSc dissertation of university of Johannesburg (2021) https://ujcontent.uj.ac.za/vital/access/services/Download/uj:43976/SOURCE1
8483 Chengmin Gui, Zhiwei Li, Zhigang Lei, Yichun Dong, Combinatorial screening of ionic liquid extractant for removal of methanol from methylal, Chem. Eng. Sci., 249, 117317 (2022) https://www.sciencedirect.com/science/article/pii/S0009250921008824 (Multiwfn was used but even not mentioned in the paper!)
8484 Han Hua, Jiayi Li, Shenggan Luo, et al., Design of 2,5-Furandicarboxylic Based Polyesters Degraded in Different Environmental Conditions: Comprehensive Experimental and Theoretical Study, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421027217 (Multiwfn was used but even not mentioned in the paper!)
8485 Qi Xue, Fuqiang Bi, Junlin Zhang, et al., Synthesis and characterization of two 1,2,4-oxadiazole-furazan-based nitrate ester compounds as potential energetic plasticizers, FirePhysChem (2021) https://www.sciencedirect.com/science/article/pii/S2667134421000511 (Multiwfn was not properly cited!)
8486 Nandalal Mahapatra, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Experimental proof for σ and π-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies, J. Mol. Struct., 1251, 132045 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021657
8487 Naichuan Yu, Jingyu Wei, Zhensheng Gu, et al., Electrocatalysis degradation of coal tar wastewater using a novel hydrophobic benzalacetone modified lead dioxide electrode, Chemosphere, 289, 133014 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352103486X
8488 Yunfan Yang, Jianjie Xu, Yonggang Liu, et al., Energy-based fragmentation contribution approach for calculating the fluorescence spectrum of biomacromolecules, Chem. Phys., 554, 111425 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010421003360
8489 Mahmoud A.A. Ibrahim, Yasmeen A.M. Mohamed, Heba S.M. Abd Elhafez, et al., R•-hole interactions of group IV-VII radical-containing molecules: A comparative study, J. Mol. Graph. Model., 111, 108097 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002680
8490 M. Thirunavukkarasu, G. Balaji, S. Muthu, et al., Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods, Comput. Theor. Chem., 1208, 113534 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003923 (Multiwfn was not properly cited!)
8491 J. D. Deephlin Tarika, C.L.Shiny, X. D. Divya Dexlin, et al., Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-Dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021797
8492 P. Akhileshwari, K. Sharanya, Hamid Sallam Hamdi, et al., Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021839
8493 Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub, Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants, Mater. Sci. Semicond. Proc., 139, 106334 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800121006673 (Multiwfn was not properly cited!)
8494 Gang Yang, Chengping Zhang, Hengdao Quan, Investigation on the dehydrofluorination of 2H, 3H-decafluoropentane, J. Fluorine. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022113921002098
8495 Guangjian Zeng, Lu Qiu, Xinyu Li, Tao Wen, Facile fabrication of end-functional PLLA with AIEgens via Ugi reaction, Polymer, 239, 124432 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386121010557
8496 Xingyi Liu, Jiafu Xing, Mengya Sun, Zihao Su, Phase behavior and extraction mechanism of methanol-n-hexane separation using choline-based deep eutectic solvent, J. Mol. Liq., 345, 118204 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029299
8497 Yanan Zheng, Jinnan Huo, Shu Xiao, et al., Synthesis, photoluminescence and electroluminescence properties of a new blue emitter containing carbazole, acridine and diphenyl sulfone units, Org. Elect. (2021) https://www.sciencedirect.com/science/article/abs/pii/S156611992100344X (Multiwfn was not properly cited!)
8498 Xiaoyang Lei, Xiaomei Cao, Jingbo Wang, Xiangyuan Li, A comparative study on the autoignition characteristics of cyclopropane and propane at high temperatures, Combust. Flame, 237, 111881 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021006246
8499 Bao Wang, Tiantong Zhang, Yawen Liu, et al., Phosphine-oxide organic ligand improved Cu-based catalyst for acetylene hydrochlorination, Appl. Catal. A, 630, 118461 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926860X21004750
8500 Alexey N. Rodionov, Alexander A. Korlyukov, Alexander A. Simenel, Synthesis, structure of 5,7-dimethyl-3-ferrocenyl-2,3-dihydro-1H-pyrazolo- [1,2-a]-pyrazol-4-ium tetrafluoroborate. DFTB calculations of interaction with DNA, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021906
8501 Muhan Wang, Kaixuan Zhang, Xiang Ji, et al., Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials, Constr. Build Mater., 316, 125800 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0950061821035339
8502 Mikael A.de Souza, Kevin K.A.de Castro, Francisco W.Q. Almeida-Neto, et al., Structural and spectroscopic analysis, ADMET study, and anxiolytic-like effect in adult zebrafish (Danio rerio) of 4′-[(1E,2E)-1-(2-(2′,4′-dinitrophenyl)hydrazone-3-(4-methoxyphenyl)allyl)aniline, J. Mol. Struct., 1251, 132064 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021021840
8503 Mahira Rafiq, Maham Salim, Safia Noreen, et al., End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach, J. Mol. Liq., 345, 118138 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221028634
8504 M. Rani, S. Jayanthi, S. Kabilan, R. Ramachandran, Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2-arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylates, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602102202X
8505 Yanliang Zhao, Honglei Wang, Naiwei Wu, et al., The mechanism of sugar produced from simple glycolaldehyde derivative at ambient conditions, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26865
8506 Wen-Shuai Dai, Bin Yang, Shuai-Ting Yan, et al., Structural and Electronic Properties of LaSin–/0 (n = 2–6) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08487
8507 Lian Zeng, Junyan Li, Chen Qiao, et al., Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives, J. Mol. Model., 28, 3 (2022) https://link.springer.com/article/10.1007/s00894-021-04999-4
8508 Ruofei Cheng, Jie Zhang, Huifang Zhang, et al., Ir-catalyzed enantioselective B−H alkenylation for asymmetric synthesis of chiral-at-cage o‑carboranes, Nat. Commun., 12, 7146 (2021) https://www.nature.com/articles/s41467-021-27441-y
8509 Vincent de Paul Zoua, Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, et al., Ability of B12N12 fullerene like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26843
8510 Arpita Poddar, Pratim Kumar Chattaraj, Li4EPc: A metallo-organic electride comprising metal-nitrogen bonds, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26856
8511 Martin Robert Bryce, Chensen Li, Alastair K. Harrison, et al., Asymmetrical-Dendronized TADF Emitters for Efficient Non-doped Solution-Processed OLEDs by Eliminating Degenerate Excited States and Creating Solely Thermal Equilibrium Routes, Angew. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202115140
8512 Mohammad Khavani, Aliyeh Mehranfar, Mohammad Izadyar, A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+, Sci. Rep, 11, 23422 (2021) https://www.nature.com/articles/s41598-021-02933-5
8513 Bai-Li Zhu, Yun-Peng Jin, Jian Jiang, et al., Two new photochromic supramolecular compositions based on viologen: photocontrolled fluorescence, aniline detection and inkless erasable printing performance, New J. Chem. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/nj/d1nj04918f
8514 Wenlian Wang, Xueyi Zeng, Huilin Hu, et al., 1,2,3,4-Tetrakis(2-cyanoethoxy)butane (TCEB)-Assisted Construction of Self-Repair Electrode Interface Films to Improve the Performance of 4.5 V Pouch LiCoO2/Artificial Graphite Full Cells Operating at 45 °C, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18252
8515 Vaneet Saini, Aditya Sharma, Dhruv Nivatia, et al., Machine Learning Approach for Predicting Nucleophilicity of Organic Molecules, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp05072a
8516 SZakary T. Ekstrom, Arnold L. Rheingold, John D. Protasiewicz, Synthesis and structural characterization of two rotationally flexible bis(benzoxaphosphole), Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/full/10.1080/10426507.2021.2011887
8517 Chengjie Li, Timing Fang, Guohui Zhou, et al., Mechanism and Conformation Changes for the Whole Regeneration Process of Cellulose in Pyridinium-Based Ionic Liquids, Cellulose (2021) https://www.researchsquare.com/article/rs-1087872/v1
8518 Zekun Chen, Fernanda C. Bononi, Charles A. Sievers, UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning, Arxiv (2021) https://arxiv.org/pdf/2112.02169.pdf
8519 Réka EszterMokrai, Investigation of heteroelement containing conjugated systems, PhD thesis of Budapest University of Technology and Economics (2021) https://repozitorium.omikk.bme.hu/bitstream/handle/10890/16449/ertekezes.pdf
8520 Da Zhang, Rong Gu, Wenyao Guo, et al., Long-Life and High-Rate-Charging Lithium Metal Batteries Enabled by a Flexible Active Solid Electrolyte Interphase Layer, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c19952
8521 Liheng Chen, Si-Man Luo, Cong-Min Huo, et al., New insight into lignin aggregation guiding efficient synthesis and functionalization of a lignin nanosphere with excellent performance, Green Chem. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/gc/d1gc03651c/
8522 Bo Wu, Baizhao Tan, Guizhen Tan, et al., Electroless deposition of Ni–P/Au coating on Cu substrate with improved corrosion resistance from Au(III)–DMH based cyanide-free plating bath using hypophosphite as a reducing agent, RSC Adv., 11, 39153 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra07952b
8523 Ying Lin, Jiefang Sun, Xinyue Xiang, et al., Surfactants directly participate in the molecular recognition for visual and sensitive detection of fentanyl, Sens. Actuat. B, 354, 131215 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400521017834
8524 Le-Shi Chen, Jiao-Jiao Chen, Tong-Mei Ma, et al., CO self-promoted oxidation by gas-phase cluster anions IrVO4−, Chem. Phys. Lett., 787, 139276 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009593
8525 Ronald Columbié-Leyva, Ulises Miranda, Alberto López-Vivas, Ilya G.Kaplan, Theoretical studies of high-Tc Fe-superconductors based on BaFe2As2 in presence of dopants Rh and Pd, Mater. Today Proceed. (2021) https://www.sciencedirect.com/science/article/pii/S2214785321074526
8526 Youru Yao, Xin Hu, Yong Zhang, et al., Visible light promoted the removal of tetrabromobisphenol A from water by humic acid-FeS colloid, Chemosphere, 289, 133192 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352103664X (Multiwfn was not properly cited!)
8527 Miao Sun, Gaojie Yan, Haifeng Ji, et al., Rational design of zwitterionic porous organic framework loading Co (II) ions to host sulfur and synergistically boost polysulfides redox kinetics for lithium sulfur batteries, Mater. Adv. (2021) https://pubs.rsc.org/en/content/articlepdf/2022/ma/d1ma00875g
8528 Carlos V.Santos-Jr, Miguel A. F. de Souza, Elfi Kraka, Renaldo T.Moura Jr, Analysis of spectator chemical bonds in SN2@C and @Si reactions mechanisms in the gas phase, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009659
8529 Xiaochun Wang, Cuiping Ma, A near-infrared fluorescent chemosensor with a remarkably large Stokes shift for the ultrasensitive detection of tyrosinase activity and bioimaging in living cells and mouse xenograft model, Sens. Actuat. B, 354, 131211 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400521017792
8530 Pruthviraj K., Lohith T. N., Yeshwanth M., et al., MOLECULAR IODINE CATALYZED SOLVENT FREE ONE POT SYNTHESIS, CHARACTERIZATION, IN-SILICO ADME, hERG ANALYSIS, MOLECULAR DOCKING STUDIES AND DFT ANALYSIS OF 2-SUBSTITUTED 4,5-DIPHENYL-1H-IMIDAZOLE DERIVATIVES, J. Adv. Sci. Res., 12, 211 (2021) http://uomphysics.net/research/pubs/docs/1638344667-lohith_jasr.pdf
8531 Croix J. Laconsay, Tyler C. Rho, Dean J. Tantillo, The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61b14373dcbea2332a9b4c03
8532 Guocai Tian, Huanhuan Du, Qingxiang Yuan, et al., The Effects of Benzene on the Structure and Properties of Triethylamine Hydrochloride/Chloroaluminate, Crystals, 11, 1532 (2021) https://www.mdpi.com/2073-4352/11/12/1532/htm
8533 Ming-Yu Zhang, An-An Liu, Haohao Fu, et al., Regulation of Silver Precursor Reactivity via Tertiary Phosphine to Synthesize Near-Infrared Ag2Te with Photoluminescence Quantum Yield of up to 14.7%, Chem. Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c02610
8534 Nivedita Acharjee, Haydar A Mohammad-Salim, Mrinmoy Chakraborty, Unveiling the Synthesis of Spirocyclic, Tricyclic and Bicyclic Triazolooxazines From Intramolecular [3+2] Azide-alkyne Cycloadditions With a Molecular Electron Density Theory Perspective, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1122676/v1
8535 Yongjun Song, Mingxing Tian, Renyou Yu, Lei He, Through-Space Charge-Transfer Emitters Developed by Fixing the Acceptor for High-Efficiency Thermally Activated Delayed Fluorescence, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c17707
8536 Lázaro A. M. Castanedo, Chérif F. Matta, Kai E. O. Ylijoki, The reaction path of cyclooctatetraene dimerization revisited, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26866
8537 Rodolfo D. Porasso, Matias I. Sancho, Mercedes Parajo, et al., Pseudorotaxane formation affected by stereo-electronic effects. A theoretical and experimental study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp04300e
8538 Daniela Lalli, Fabio Carniato, Lorenzo Tei, et al., Surprising Complexity of the [Gd(AAZTA)(H2O)2]− Chelate Revealed by NMR in the Frequency and Time Domains, Inorg. Chem. (2021) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.1c03194
8539 Ulviye Acar Çevik, Ismail Celik, Ayşen Işık, et al., Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022158
8540 Yanran Chen, Faqiong Zhao, Baizhao Zeng, Fabrication of surface molecularly imprinted electrochemical sensor for the sensitive quantification of chlortetracycline with ionic liquid and MWCNT improving performance, Talanta, 239, 123130 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0039914021010523 (Multiwfn was not properly cited!)
8541 Wen-yu Zheng, Xiao-mei Wu, Ming-xuan Li, et al., Synergistic strongly coupled super-deamidation of wheat gluten by glucose-organic acid natural deep eutectic solvent and the efficaciousness of structure and functionality, Food Hydrocolloid. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0268005X21008535
8542 Hualai Wang, Fubin Pei, Chun Liu, et al., Efficient detection for Nitrofurazone based on novel Ag2S QDs/g-C3N4 fluorescent probe, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521013044
8543 Shijie Cao, Zhengjie Chen, Wenhui Ma, Hongmei Zhang, Vacuum-assisted and alkali roasting for desulfurization of petroleum coke, J. Clean. Prod., 332, 130052 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652621042189
8544 Stefano Borocci, Felice Grandinetti, Nico Sanna, Noble-gas compounds: A general procedure of bonding analysis, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0077119
8545 Sidi Zhu, Muhammad Asim Khan, Tomohito Kameda, New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421030314
8546 Hitler Louis, Terkumbur E. Gber, Fredrick C. Asogwa, et al., Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory, Mater. Chem. Phys. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0254058421013018
8547 Natarajan Arumugam, Abdulrahman I. Almansour, Raju Suresh Kumar, et al., Stereoselective synthesis, structural determination, computational studies and antimicrobial activity of novel class of spiropyrroloquinoxaline engrafted ferrocenoindole hybrid heterocycle, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022511
8548 Yuanyuan Shen, Zihao Su, Qing Zhao, et al., Molecular simulation and optimization of extractive distillation for separation of dimethyl carbonate and methanol, Process Saf. Environ., 158, 181 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0957582021006595
8549 Hong-Xia Hou, Da-Gang Zhou, Rong Li, Mechanisms of bromination between thiophenes and NBS: A DFT investigation, Comput. Theor. Chem., 1208, 113545 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004035
8550 Li Zhanga, Zi-Dan Qia, Ya-Ling Ye, et al., DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn), RSC Adv., 11, 39508 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra08308b
8551 Hui Li, Hongyan Mu, Chao Xin, et al., Turning ON/OFF the fluorescence of the ESIPT state by changing the hydrogen bond distance and orientation in quinoline–pyrazole derivatives, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022663
8552 Jie Lv, Qianqian Li, Jinglan Wang, et al., Orange-red emissive Cu(I) complexes bearing Schiff base ligands: Synthesis, structures, and photophysical properties, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023000
8553 Cheng Ma, Minjian Chen, Zhengping Ding, et al., Anchoring Interfacial Nickel Cations by Tunable Coordinative Structure for Highly Stabilized Nickel-Rich Layered Oxide Cathodes, Nano Energy, 93, 106803 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2211285521010521
8554 Fan Wu, Kosuke Oki, Jiaying Xue, et al., Synthesis, Properties, and Packing Structures of Wing-Shaped N-Doped Nanographene in Various Oxidation States, Org. Lett. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c03669
8555 Zhiling Ding, Sujun Ji, Jinfeng Zhao, Daoyuan Zheng, Combination of theoretical calculation and experiment to study the excited state proton transfer behavior of trifluoroacetamidoanthraquinone with different substitution positions, J. Mol. Struct., 1252, 132084 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021022043
8556 Siyu Hou, Yan Guo, Tiezheng Miao, et al., A phenanthro[9,10-d]imidazole-based highly selective fluorescence and visual sensor for Cu2+ ion, Opt. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S092534672101034X
8557 Lingfeng Wang, Ying Qian, Two effective strategies to improve SOCT-ISC type photosensitizers: Triphenylamine BODIPY with A-D-A configuration and AIE effect and its application in A-549 cells and zebrafish, Dyes Pigments, 198, 110018 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008846
8558 Jinyue Yang, Jingkang Wang, Xiunan Zhang, et al., Exploration of hydrogen-bonded organic framework (HOF) as highly efficient adsorbent for rhodamine B and methyl orange, Micropor. Mesopor. Mat., 330, 111624 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387181121007502
8559 Qiruonan Shen, Ting Zhu, Caie Wu, et al., Ultrasonic-assisted extraction of zeaxanthin from Lycium barbarum L. with composite solvent containing ionic liquid: Experimental and theoretical research, J. Mol. Liq., 347, 118265 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029901
8560 Zhen Cheng, Wei Yang, Qing Ma, et al., Constructing Heat-Resistant and Insensitive Energetic Compounds with the Introduction of Cyano Group into Fused Pyrazolotriazine Skeleton, Cryst. Growth Des (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00958 (Multiwfn was not properly cited!)
8561 Pengfei Wu, Long Zhou, Zhaojian Zhen, et al., Doped Organic Charge-Transfer Cocrystal with tunable Fluorescence of Wide Band Emission, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/pii/S1010603021005931
8562 Ruipeng Niu, Wenfa Zhou, Yanbing Han, et al., Modulation of naphthanthryl chalcone derivatives by push-pull electronic substituents: Ultrafast nonlinear absorption and transient dynamics, Opt. Mater., 123, 111898 (2022) https://www.sciencedirect.com/science/article/pii/S0925346721010983
8563 T.N. Lohith, S. Shamanth, M.A. Sridhar, et al., Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/pii/S0022286021023231
8564 Shaoxiong He, Mingjie Shen, Enya Wu, et al., Molecular structure on the detoxification of fluorinated liquid crystal monomers with reactive oxidation species in the photocatalytic process, Environ. Sci. Ecotechnol. (2021) https://www.sciencedirect.com/science/article/pii/S266649842100065X (Multiwfn was not properly cited!)
8565 Feng Yang, Yuangang Xu, Pengcheng Wang, et al., Salt Formation, to Realize a Good Combination of High Energy and Low Sensitivity of Nitroform-Based Energetic Compounds, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c00739
8566 Zhou Mi, Hong Yang, Huarong Li, et al., Effects of Molecular Weight and Orientation on the Membrane Permeation and Partitioning of Polycyclic Aromatic Hydrocarbons: A Computational Study, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04777a/
8567 LUCAS LIMA BEZERRA, ELECTROCHEMICAL AND THEORETICAL INVESTIGATION ON THE BEHAVIOR OF THE Co2+ ION IN THREE EUTECTIC SOLVENTS, Dissertation of UNIVERSIDADE FEDERAL DO CEARÁ (2021) http://repositorio.ufc.br/bitstream/riufc/63021/5/2021_dis_llbezerra.pdf
8568 Cunjian Lin, Zishuang Wu, Jianbin Liu, et al, Extremely low efficiency roll-off in vacuum- and solution-processed deep-red/near-infrared OLEDs based on 1,8-naphthalimide TADF emitters, J. Lumin. (2021) https://www.sciencedirect.com/science/article/pii/S0022231321007997
8569 Jidong Jia, Xingzhi Wu, Xueru Zhang, et al., Effect of intramolecular charge transfer on nonlinear optical properties of chalcone derivatives: a visual description of the charge transfer process, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04567a/
8570 Jingyi Wang, Chengyu Liu, Liming Cao, et al., Theoretical investigation of mechanism and ligand effects on half-sandwich iridium complexes for direct reductive amination, Mol. Catal., 517, 112050 (2022) https://www.sciencedirect.com/science/article/pii/S2468823121006660
8571 Chong Wang, Chen Guo, Screening of transition metal single atom catalysts supported on B36 cluster for nitrogen fixation, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/pii/S0360319921045456
8572 Tingting Feng, Guozhu Yang, Shu Zhang, et al., Low-Temperature and High-Voltage Lithium-Ion Battery Enabled by Localized High-Concentration Carboxylate Electrolytes, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721057119
8573 Zhuo Chen, Jinrong Wang, Nengjie Cao, et al., Three-Dimensional Graphene-Based Foams with “Greater Electron Transferring Areas” Deriving High Gas Sensitivity, ACS Appl. Nano Mater. (2021) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c02759
8574 Dongxu Wang, Juan Chen, Xin Gao, et al., Maximizing the utilization of photo-generated electrons and holes of g-C3N4 photocatalyst for harmful algae inactivation, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/pii/S1385894721056795
8575 Gholamreza Jafari, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the interaction of fluorometholone and cholesterol molecules with β-cyclodextrin and sulfobutylether-β-cyclodextrin, Comput. Theor. Chem., 1208, 113554 (2022) https://www.sciencedirect.com/science/article/pii/S2210271X21004126
8576 Lv Li, Naitian Zhang, Jia-ao Wang, et al., Stable alkoxy chain enhanced anion exchange membrane and its fuel cell, J. Membrane Sci., 644, 120179 (2022) https://www.sciencedirect.com/science/article/pii/S0376738821011200
8577 Júlia C.Diel, Kátiada Boit Martinello, Christian L.da Silveira, et al., New insights into glyphosate adsorption on modified carbon nanotubes via green synthesis: Statistical physical modeling and steric and energetic interpretations, Chem. Eng. J., 431, 134095 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721056692 (Multiwfn was not properly cited!)
8578 Shengfei Jin, Xianwei Sui, Graham C. Haug, et al., N-Heterocyclic Carbene-Photocatalyzed Tricomponent Regioselective 1,2-Diacylation of Alkenes Illuminates the Mechanistic Details of the Electron Donor–Acceptor Complex-Mediated Radical Relay Processes, ACS Catal., 12, 285 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04594
8579 Guowei Sun, Chen Fu, Mengmeng Dong, et al., The finite-difference time-domain (FDTD) guided preparation of Ag nanostructures on Ti substrate for sensitive SERS detection of small molecules, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/pii/S1386142521013202
8580 Shibei Shao, Xuping Zhou, Leina Dou, et al., Hapten Synthesis and Monoclonal Antibody Preparation for Simultaneous Detection of Albendazole and Its Metabolites in Animal-Origin Food, Foods, 10, 3106 (2021) https://www.mdpi.com/2304-8158/10/12/3106/htm
8581 Denys Snigur, Maksym Fizer, Alexander Chebotarev, et al., Spectroscopic and computational studies of erythrosine food dye protonation in aqueous solution, Dyes Pigments, 198, 110028 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720821008949
8582 Fengpei Yao, Shuguang Xu, Zhicheng Jiang, et al., The inhibition of p-hydroxyphenyl hydroxyl group in residual lignin on enzymatic hydrolysis of cellulose and its underlying mechanism, Biores. Technol. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0960852421019271
8583 Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Computational assessment of nitrogen-enriched, stable and insensitive tris(1,2,4,5-tetrazin-3-yl)amine building block for energetic applications, Energ. Mater. Front. (2021) https://www.sciencedirect.com/science/article/pii/S2666647221000774
8584 Valbonë Mehmeti, Jeton Halili, Avni Berisha, Which is better for Lindane pesticide adsorption, graphene or graphene oxide? An experimental and DFT study, J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030701 (Multiwfn was not properly cited!)
8585 Wei Xu, Huan Liu, Fen Mei, et al., Supramolecule-Originated Emission: A Room-Temperature Phosphorescence 2D Ionic H-Bond Network from Nonemissive Aliphatic Derivatives, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18441
8586 Xiao-Shuang Zhang, Shuang Li, Hong-Xue Cai, et al., A DFT study of carbon dioxide reduction catalyzed by group 3 metal complexes of silylamides, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S000926142100974X
8587 Shi-Qing Wang, Xinzhu Wang, Xiao-Yu Zhang, et al., Effect of the Defect Modulator and Ligand Length of Metal–Organic Frameworks on Carbon Dioxide Photoreduction, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c21663
8588 Halit Muğlu, Mustafa Akın, M. Serdar Çavuş, et al., Exploring of antioxidant and antibacterial properties of novel 1,3,4-thiadiazole derivatives: Facile synthesis, structural elucidation and DFT approach to antioxidant characteristics, Comput. Biol. Chem., 96, 107618 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1476927121001882
8589 Louis-Charl Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Evaluation of the Efficiencies of Metal-Free 1,3,4-Oxadiazole Dye-Sensitized Solar Cells: Insights From Electron-Hole Separation Distance Analysis, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1137349/v1
8590 Ysmailyn Siqueira, Marcelo Leite Lyra, Tárcius N. Ramos, et al., Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye, J. Chem. Phys. (2021) https://aip.scitation.org/doi/abs/10.1063/5.0076490
8591 Helin Xu, Xueqin Li, Yanyan Hao, et al., Polyethyleneimine modified heterostructure porous polymer microspheres for efficient adsorption of acteoside, J. Mol. Liq., 347, 118253 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221029780 (Multiwfn was not properly cited!)
8592 Aiping Xing, Dai Zeng, Zhihong Chen, Synthesis, crystal structure and antioxidant activity of butylphenol Schiff bases: experimental and DFT study, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023292 (Multiwfn was not properly cited!)
8593 Changjiao Shang, Lingling Wang, Yunjian Cao, et al., Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups? J. Mol. Liq. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030683
8594 Xu Ji, Di Wu, Chang Li, et al., Enhanced Solubility, Dissolution, and Permeability of Abacavir by Salt and Cocrystal Formation, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01051
8595 Thamilarasan Vijayan, Jinheung Kim, Mohammad Azam, et al., Influence of co-ligand on the biological properties of Schiff base metal complexes: Synthesis, characterization, cytotoxicity, and antimicrobial studies, Appl. Organomet. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6542
8596 Youven Benseghir, Albert Solé-Daura, Pierre Mialane, et al., Understanding the Photocatalytic Reduction of CO2 with Heterometallic Molybdenum(V) Phosphate Polyoxometalates in Aqueous Media, ACS Catal., 12, 453 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04530
8597 Pradyumna Mazumdar, Diganta Choudhury, Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004187 (Multiwfn was not properly cited!)
8598 Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, In Silico Modelling of Acceptor Materials by End-capped and π-linker modifications for High-Performance Organic Solar Cells: Estimated PCE > 18%, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004138
8599 Hao Xing, Ying Yu, Junkai Liu, et al., A Discrete Platinum(II) Metallacycle Harvesting Triplet Excitons for Solution-Processed Deep-Red Organic Light-Emitting Diodes, Adv. Opt. Mater. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202101925
8600 Alvina Rasool, Saba Zahid, Muhammad Ans, et al., Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells, Opt. Mater., 123, 111907 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925346721011071
8601 Daru Seto Bagus Anugrah, Laura Virdy Darmalim, Permono Adi Putro, et al., Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory, Indones. J. Chem., 21, 1537 (2021) https://jurnal.ugm.ac.id/ijc/article/view/67961 (Multiwfn was not properly cited!)
8602 Aditya Tiwari, Gargi Tiwari, Rajendra Prasad, Dipendra Sharma, Electro-optical, electronic and conformational transitions of interstellar alkyl molecules at different temperatures: An ab-initio study, Curr. Res. Green Sust. Chem., 5, 100235 (2022) https://www.sciencedirect.com/science/article/pii/S266608652100182X?via%3Dihub
8603 Svetlana A. Katkova, Alexander S. Mikherdov, Elina V. Sokolova, et al., Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023504
8604 Isabela Dancini-Pontes, Rodrigo M. Pontes, Oxygen–platinum interaction in alcohol–platinum clusters: Substituent effect and implications to reactivity, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004047
8605 Débora H. Almeidade Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, et al., Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo[b]thiophen-2-yl)prop-2-en-1-one in Trypanosoma cruzi, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023176
8606 Ruiqi Lyu, Zhiyu Huang, Hongbo Deng, et al., Anatomies for the thermal decomposition behavior and product rule of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole, RSC Adv., 11, 40182 (2021) https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra06811c
8607 Chaoqun Tan, Heng Zhao, Xuan Wang, et al., Feasibility of micropollutants removal by solar-activated persulfate: Reactive oxygen species formation and influence on DBPs, Water Res., 210, 117981 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0043135421011751
8608 Fan QI, Sifan WANG, Chenli WEI, et al., SYNTHESIS, CRYSTAL STRUCTURE, QUANTUM CHEMICAL CALCULATION AND MOLECULAR DOCKING ON (E)-1-(4-FLUOROBENZYLIDENE)-4-(3,5- DIMETHYLPHENYL)THIOSEMICARBAZONE, Rev. Roum. Chim., 66, 509 (2021) http://revroum.lew.ro/wp-content/uploads/2021/06/Art%2003.pdf
8609 Yue Ni, Fengyun Wang, Mingzhu Xia, et al., The “off-on” fluorescent probe based on salicylic acid for rapid and selective detection of 1-hydroxyethane-1,1-diphosphonic acid, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021006067
8610 S. Chithra, G. Mani, M. Kumar, et al., Molecular Docking, Structural Examination, Reactive Sites Identification (Homo–Lumo, Mep) of 6-Phenylpteridine 2, 4, 7-triamine: Potential Bacterial Inhibitor, Anal. Chem. Lett., 11 (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1978315
8611 Buenaño Peñafiel Jonatan José, Estudio teórico de interacciones intermoleculares en compuestos (carbonil) pseudo-halogenados, XC(O)Z y X-SCN, X: F, Cl, CCl2F, CCl3 y Z: NCS, SCN, Dissertation of UNIVERSIDAD CENTRAL DEL ECUADOR (2021) http://www.dspace.uce.edu.ec:8080/bitstream/25000/25199/1/UCE-FCQ-CQ-2021-701-BUENA%C3%91O%20JONATAN.pdf
8612 A. Anuradha, Rinnu Sara Saji, Johanan Christian Prasana, et al., Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil, Anal. Chem. Lett., 11 (2021) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1968315
8613 Surjit Bhai, Bishwajit Ganguly, Exploiting the optical sensing of fluorophore-tagged DNA nucleobases on hexagonal BN and Al-doped BN sheets: a computational study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04009j/ (Multiwfn was not properly cited!)
8614 Cao Fang, Shenhao Wang, Hangbo Xu, Qing Huang, Degradation of tetracycline by atmospheric-pressure non-thermal plasma: Enhanced performance, degradation mechanism, and toxicity evaluation, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0048969721075331
8615 Bishwajit Boruah, Bulumoni Kalita, Accentuating the Competency of 3d TransitionMetal Doped Mg4 Clusters towards Molecular Hydrogen Adsorption: A DFT Study, Arxiv (2021) https://arxiv.org/pdf/2112.09855.pdf
8616 Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard, Salt-Enhanced Oxidative Addition of Iodobenzeneto Pd: an Inter-play Between Cation, Anionand Pd-Pd Cooperative Effects, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/61bc9eed5b23d479b200b5ba
8617 Abir Sagaama, Noureddine Issaoui, Fehmi Bardak, et al., Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N'-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide, Journal of King Saud University - Science (2021) https://www.sciencedirect.com/science/article/pii/S1018364721004407
8618 Fang Lu, Wen-Xiao Guo, Yi-Quan Zhang, Largely Enhancing the Blocking Energy Barrier and Temperature of a Linear Cobalt(II) Complex through the Structural Distortion: A Theoretical Exploration, Inorg. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02858
8619 Shabbir Muhammad, Shafiq urRehman, Fatima Sarwar, et al., Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study, Mater. Sci. Semicond. Proc., 141, 106421 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800121007526
8620 Yang Li, Huanpeng Liu, Xiang Li, Hangyi Yu, Investigation of the effect of oxygen-containing groups on the hydrogen adsorption behavior of CSCNTs using density functional theory, Int. J. Hyd. Energy (2021) https://www.sciencedirect.com/science/article/abs/pii/S0360319921046620
8621 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis, Comput. Theor. Chem., 1208, 113569 (2022)
8622 A. V. Gavshina, N. K. Marynich, M. G. Khrenova, I. D. Solovyev, A. P. Savitsky, The role of cysteine residues in the allosteric modulation of the chromophore phototransformations of biphotochromic fluorescent protein SAASoti, Sci. Rep., 11, 24314 (2021) https://www.nature.com/articles/s41598-021-03634-9
8623 Yuanyuan Xu, Kai Zhang, Minghao Hu, et al., Triplet exciton dynamics of pure organics with halogen substitution boosted two photon absorption and room temperature phosphorescence: a theoretical perspective, Spectrochim. Acta A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1386142521013639
8624 Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma, et al., Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates, Nat. Phys. (2021) https://www.nature.com/articles/s41567-021-01439-1
8625 Mengmeng Dou, Jin Wang, Zhaokun Ma, et al., Origins of selective differential oxidation of β-lactam antibiotics with different structure in an efficient visible-light driving mesoporous g-C3N4 activated persulfate synergistic mechanism, J. Hazard. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0304389421030818
8626 Guangchi Sun, Baozhu Yang, Xiaojuan Chen, et al., Aqueous zinc batteries using N-containing organic cathodes with Zn2+ and H+ Co-uptake, Chem. Eng. J., 431, 134253 (2022) https://www.sciencedirect.com/science/article/pii/S1385894721058265
8627 Yuanyuan Li, Danling Zhuang, Rulin Qiu, Jun Zhu, Aromaticity-promoted CS2 Activation by Heterocycle-Bridged P/N-FLPs: A Comparative DFT Study with CO2 Capture, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp05319a/
8628 Jia-Li Chen, Nikolas Kaltsoyannis, Hybrid functional/embedded cluster study of uranium and actinide (actinide = Np, Pu, Am or Cm) mixed dioxides bulk and {110} surfaces, J. Nucl. Mater. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022311521007108
8629 Jing-jing DENG, Ze-jun LUO, Chu WANG, Xi-feng ZHU, Extraction of phenols from bio-oil aqueous fraction by hydrophobic ionic liquids, J. Fuel Chem. Technol., 49, 1832 (2021) https://www.sciencedirect.com/science/article/abs/pii/S1872581321601081
8630 Simin Samavata, Reza Ghiasib, Bita Mohtat, Conductor-like Polarizable Continuum Model (CPCM) Solvation Analysis in a N-heterocyclic Carbene Complex of Stannocene, Inorg. Chem. Res. (2021) http://www.inorgchemres.org/article_142234_543d11ecb71ed9c55cf8a76d02406c36.pdf
8631 Alfonso Ferretti, Sourab Sinha, Luca Sagresti, et al., One-step Functionalization of Mildly and Strongly Reduced Graphene Oxide with Maleimide: An Experimental and Theoretical Investigation of the Diels-Alder [4+2] Cycloaddition Reaction, Phys. Chem. Chem. Phys. (2021) https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04121e/
8632 Dongbo Mi, Yixuan Mao, Bingqing Wei, et al., Generation of Phenol and Molecular Hydrogen through Catalyst-Free C–H Activation of Benzene by Water Radical Cations, J. Am. Soc. Mass Spectrom. (2021) https://pubs.acs.org/doi/abs/10.1021/jasms.1c00268
8633 P. Akhileshwari, K.R.Kiran, M.A.Sridhar, M. PSadashiva, Crystal structure elucidation, Hirshfeld surface analysis, and DFT studies of a N-benzyl-3-phenylquinoxalin-2-amine, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023917
8634 Ahmad Gholizadeh, Behnam Dehbandi, First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube, Comput. Condens. Matter, 30, e00621 (2021) https://www.sciencedirect.com/science/article/pii/S2352214321000824
8635 Qiaolong Zhai, Shuangmei Han, Chung-Yun Hse, 5-Sulfosalicylic acid as an acid hydrotrope for the rapid and green fractionation of woody biomass, Ind. Crop. Prod. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0926669021012000 (Multiwfn was not properly cited!)
8636 Runfeng Huang, Jiali Cai, Lei Yao, et al., Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes, J. Comput. Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26803
8637 Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, et al., Quantum Chemical, Spectroscopic, Hirshfeld surface and Molecular Docking studies on 2-aminobenzothiazole, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023747
8638 Jianjia Shen, Dong Yang, Linrui Ma, et al., Exploration of neonicotinoids as novel corrosion inhibitors for copper in a NaCl solution: Experimental and theoretical studies, Coll. Surf. A, 636, 128058 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775721019270 (Multiwfn was not properly cited!)
8639 Fenghua Geng, Rui Zhang, Luo Wu, et al., High-efficiency separation and extraction of naphthenic acid from high acid oils using imidazolium carbonate ionic liquids, Chin. J. Chem. Eng. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1004954121006145
8640 Chen Fan, Yang Liu, Yuhang Shan, Xueli Cao, A priori design of new natural deep eutectic solvent for lutein recovery from microalgae, Food Chem., 379, 131930 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814621029368
8641 Yury Torubaev, Ivan Skabitsky, Konstantin A. Lyssenko, Stages of Kitaigorodsky Aufbau Principle Detached in the Cocrystals of Cp2MX2 (M = Ti, Zr; X = Cl, Br, I) with σ- and π-Hole Donors, Cryst. Growth Des. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01207
8642 Elizabethdel V. Gomez, Maxi A. Burgos Paci, Sebastian Amaya-Roncancio, et al., Adsorption and Diffusion of O Atoms on Metallic (100) Surfaces. Cluster and Periodic Slab approaches, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100414X
8643 Hailong Ma, Mengsi Zhang, Yaxian Zhang, et al., Computational Investigation on Potential Energy Surface Evolution: the Tautomerization from Enediyne to Enyne-allene, Chem. Phys. Lett. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421009817
8644 Said Tighadouini, Smaail Radi, Othmane Roby, et al., Kinetics, thermodynamics, equilibrium, surface modelling, and atomic absorption analysis of selective Cu(II) removal from aqueous solutions and rivers water using silica-2-(pyridin-2-ylmethoxy)ethan-1-ol hybrid material, RSC Adv., 12, 611 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra06640d
8645 Zhanxiang Yuan, Jia He, Zafar Mahmood, et al., Deciphering the Ligand's geometric effect on the photophysical properties of osmium complex and its application in triplet-triplet annihilation upconversion, Dyes Pigments (2021) https://www.sciencedirect.com/science/article/abs/pii/S0143720821009153
8646 Lujia Ding, Pengcheng Wang, Qiuhan Lin, et al., Synthesis, characterization and properties of amphoteric heat-resistant explosive materials: fused [1,2,5]oxadiazolo [3’,4’:5,6]pyrido[4,3-d][1,2,3]triazines, Chem. Eng. J. (2021) https://www.sciencedirect.com/science/article/abs/pii/S1385894721058654
8647 Y. Liu, M. Biczysko, N. W. Moriarty, A radical approach to radicals, Acta Cryst. D78, 43 (2022) https://scripts.iucr.org/cgi-bin/paper%3Frr5210
8648 T. Pooventhiran, Renjith Thomas, Utsab Bhattacharyya, et al., Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations, Vietnam J. Chem., 59, 887 (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/vjch.202100067
8649 A. A. Ishchenko, I. V. Kurdyukova, M. V. Bogdanovich, et al., Electronic Structure and Spectral-Fluorescent Properties of Thiopyrylo-4-Tricarbocyanine Laser Dyes, Opt. Spectrosc. (2021) https://link.springer.com/article/10.1134/S0030400X21070080 (Multiwfn was not properly cited!)
8650 Danxia Huang, Ying Wang, Baichun Hu, et al., A computational perspective for tailor-made selective Mcl-1 and Bcl-XL inhibitors, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023899
8651 Himabindu Battula, Sunita Muduli, Sony Priyanka Bandi, et al., Selective and swift-responsive “off-on” rhodamine B based chemosensors: recognition of multi-metal ions, on-site sensing of Fe(III) in water samples and bioimaging in aqueous media, J. Photochem. Photobiol. A (2021) https://www.sciencedirect.com/science/article/abs/pii/S1010603021006146
8652 Fareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, et al., Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells, J. Mol. Model., 28, 18 (2022) https://link.springer.com/article/10.1007/s00894-021-05000-y
8653 R.Sukanya, D.Aruldhas, I.Hubert Joe, S. Balachandran, SPECTROSCOPIC AND QUANTUM CHEMICAL COMPUTATION ON MOLECULAR STRUCTURE, AIM, ELF, RDG, NCI, AND NLO ACTIVITY OF 4-VINYL BENZOIC ACID: A DFT APPROACH, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286021023930 (Multiwfn was not properly cited!)
8654 Attila Taborosi, Oiyuan He, Yusuke Ano, et al., Reaction Path Determination of Rhodium(I)-Catalyzed C–H Alkylation of N-8-Aminoquinolinyl Aromatic Amides with Maleimides, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02737
8655 Ailing Tan, Rong Zhao, Jialin Sun, et al., Detection of Chlorpyrifos Based on Surface-Enhanced Raman Spectroscopy and Density Functional Theory, Spectroscopy and Spectral Analysis, 41, 3462 (2021) http://www.opticsjournal.net/M/Articles/FullText/gpxygpfx/41/11/3462.cshtml (Multiwfn was not properly cited!)
8656 Zhen Li, Ke Gong, Junfeng Wang, et al., Molecular Insights into Asphaltene Aggregation in Gas Flooding, Energy Fuels (2021) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c03004
8657 Yaoyang Liu, Chuang Zhao, Zhibin Liu, et al., Study on the extraction of lanthanides by isomeric diglycolamide extractants: an experimental and theoretical study, RSC Adv., 12, 790 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra07020g
8658 Xiangyun Wan, Yanhui Yang, Bing Jia, Jienan Pan, Simulation of Gas Production Mechanisms in Shear Deformation of Medium-Rank Coal, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04739
8659 Lukman O. Olasunkanmi, Penny P. Govender, Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT study, Mol. Phys. (2021) https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.2018062
8660 Diae Nebbach, Fatima Agda, Savas Kaya, et al., Non-fullerene acceptor IDIC based on indacinodithiophene used as an electron donor for organic solar cells: A computational study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030142
8661 Hao Wang, Junhua Chen, Yang Zheng, et al., Interaction Types in C6H5(CH2)nOH–CO2 (n = 0–4) Determined by the Length of the Side Alkyl Chain, J. Phys. Chem. Lett., 13, 149 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03740
8662 Xin Bai, Man Li, Jinlun Li, et al., Chemical Cutting of Network Nodes in Polymeric Carbon Nitride for Enhanced Visible-Light Photocatalytic Hydrogen Generation, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c03419
8663 Jiapeng Xiao, Yu Li, Screening of Benzophenone Ultraviolet Absorbers with High-Efficiency Light Absorption Capacity, Low-Permeability and Low-Toxicity by 3D-QSAR Model, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030890
8664 Han Zhang, Chunmei Liu, Chenxia Du, Bin Zhang, Efficiently red emitting cycloplatinated(II) complexes supported by N^O and N^P benzimidazole ancillary ligands, J. Organomet. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022328X21005581
Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova, Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61cca090a53f1b0b86ac318b
8665 Mariem Tahenti, Noureddine Issaoui, Thierry Roisnel, et al., Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl : Synthesis, empirical and DFT calculations, Journal of King Saud University - Science (2022) https://www.sciencedirect.com/science/article/pii/S1018364721004699
8666 Qian Tang, Ting Huang, Ruisi Huang, et al., Theoretical Researches On Binding Modes and Stability of Hydrogen Bonds Between Uracil and Formic Acid, ResearchSquare (2022) https://assets.researchsquare.com/files/rs-1190096/v1/a19d6eb9-aa4f-48c7-9de8-4a1bfa57aa95.pdf?c=1640817126
8667 Lichang Guo, Aromaticity of para-substituted benzene in T1 state and transition structure of DGT reaction, Msc. dissertation of INNER MONGOLIA NORMAL UNIVERSITY (2021) https://cdmd.cnki.com.cn/Article/CDMD-10135-1021612062.htm
8668 Reza Ghiasi, Erfan Tajik Ranjbar, Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation, Russ. J. Phys. Chem. A, 95, 2637 (2021) https://link.springer.com/article/10.1134/S0036024421130082
8669 Hongyu Cao, Ruisi Huang, Ting Huang, et al., The inner oxygen-substituted strategy effects on structure, aromaticity and absorption spectra of corrole isomers: A theoretical study, J. Mol. Graph. Model., 112, 108118 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002898
8670 Mingwei Liu, Yucun Liu, Jing He, et al., Density functional theory study of oxatriazole condensed ring energetic material, New. Chem. Mater., 49, 165 (2021) https://www.hgxx.org/CN/abstract/abstract10948.shtml
8671 Zhiwei Wang, Wenlong Wang, Jin Wang, et al., High-valent iron-oxo species mediated cyclic oxidation through single-atom triple bondFe-N6 sites with high peroxymonosulfate utilization rate, Appl. Catal. B, 305, 121049 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337321011747
8672 Yao Shen, Fan Liu, Xinyue Wang, et al., A Pore Matching Amine-Functionalized Strategy for Efficient CO2 Physisorption with Low Energy Penalty, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721059738
8673 Lixia Zhu, Qiao Zhou, Bifa Cao, et al., Theoretical reconsideration of the mechanism of the excited state proton transfer of indigo carmine in water, J. Mol. Liq., 347, 118365 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732221030907
8674 Lichun Sun, Yichuan Chen, Mengtao Sun, Exploring Nonemissive Excited-State Intramolecular Proton Transfer by Plasmon-Enhanced Hyper-Raman Scattering and Two-Photon Excitation Fluorescence, J. Phys. Chem. C (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10041
8675 Xiujuan Wang, Yang Zheng, Xuefang Xu, et al., Rotational Spectrum of Isochroman, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602102442X
8676 Lili Zhang, Siyu Jin, Mengxue Ren, et al., Structural evolution and hydrogen storage performance of Mg3LaHn (n = 9–20), Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319921048114
8677 Guolin Shi, Longfei Lin, Yuling Liu, et al., Multi-objective optimization and extraction mechanism understanding of ionic liquid assisted in extracting essential oil from Forsythiae fructus, Alex. Eng. J. (2022) https://www.sciencedirect.com/science/article/pii/S1110016821008450
8678 Fereshteh S. Karimi, Ahmad Seif, Ehsan Zahedi, Kinetics and molecular mechanism of the Schonberg rearrangement, Comput. Theor. Chem., 1208, 113585 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21004436
8679 Hongxin Qiu, Jiushuai Deng, Bozeng Wu, et al., Study on the Microscopic Aggregation Behavior of Lignite Molecules in Water, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S092777572102063X
8680 Mahboobeh Salehpour, Zohreh Saadati, Lida Asadi, Potential application of Al and Si doped carbon nanotubes for metronidazole detection: A theoretical study, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100431X
8681 Shuguang Xu, Yuan Xiao, Jianmei Li, et al., Oligomer-first mechanism in the transformation of biomass derivatives selectively to produce D-lactic acid, Chem. Eng. J., 432, 134359 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721059313
8682 Shuoyu Dong, Eldon R.Rene, Linxuan Zhao, et al., Design and preparation of functional azo linked polymers for the adsorptive removal of bisphenol A from water: Performance and analysis of the mechanism, Environ. Res., 206, 112601 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013935121019022 (Multiwfn was not properly cited!)
8683 Shanshan Xue, Shuo Zhao, Jianhao Lu, et al., Sulfide with Oxygen-Rich Carbon Network for Good Lithium-Storage Kinetics, ACS Nano (2021) https://pubs.acs.org/doi/abs/10.1021/acsnano.1c09446
8684 Saeed Hosseinpoor, Mehrdad Pourayoubi, Michal Dušek, Eliška Skořepová, A comparative conformational study of (C6H5O)2P(O)(NHC(S)NHCH2C6H5) and analogous X-ray structures: energy calculations (solid-state/gas phase), Phosphorus Sulfur (2021) https://www.tandfonline.com/doi/abs/10.1080/10426507.2021.2021523
8685 Veton Haziri, Sereilakhena Phal, Jean-François Boily, et al., Oxygen Interactions with Covalently Grafted 2D Nanometric Carboxyphenyl Thin Films—An Experimental and DFT Study, Coatings, 12, 49 (2022) https://www.mdpi.com/2079-6412/12/1/49/htm
8686 Ruize Sun, Guangqian Luo, Hui Wu, et al., Insight into mercury-laden activated carbon adsorbent product bonding nature by DFT calculations, Chem. Eng. J., 433, 134461 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721060319
8687 Deeksha R, Deepak Kumar, Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight, J. Mol. Model., 28, 27 (2022) https://link.springer.com/article/10.1007/s00894-021-05020-8
8688 Sen Zeng, Yaqi Hou, Yaming Zhou, et al., Adsorptive removal of uremic toxins using Zr-based MOFs for potential hemodialysis membranes, J. Mater. Sci. (2022) https://link.springer.com/article/10.1007/s10853-021-06783-4
8689 Yuanzhao Zhu, Wei Wu, Tong Xu, et al., Preparation and characterization of polyphosphazene-based flame retardants with different functional groups, Polym. Degrad. Stabil., 196, 109815 (2022) https://www.sciencedirect.com/science/article/pii/S0141391022000015
8690 Osmair Vital de Oliveira, Maria Cristina Andreazza Costa, Ricardo Marques da Costa, et al., Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/abs/10.1080/07391102.2021.2023646
8691 Zhenghui Huang, Peng Hu, Jia Liu, et al., Enhancing CH4/N2 separation performance within aluminum-based Metal-Organic Frameworks: influence of the pore structure and linker polarity, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000065
8692 Xiaoyan Lian, Suhang Chen, Fangyuan He, et al., Photocatalytic degradation of ammonium dinitramide over novel S-scheme g-C3N4/BiOBr heterostructure nanosheets, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000090
8693 Xiaoqing Liang, Nan Gao, Zhi Zhao, et al., Theoretical insights of structural evolution and electronic properties of Ru2Gen (n = 1–16) clusters, Eur. Phys. J. Plus, 137, 88 (2022) https://link.springer.com/article/10.1140/epjp/s13360-021-02299-7
8694 Jianli Wang, Meng Yuan, Changsheng Li, et al., One-Step construction of Polyimide/NH2-UiO-66 heterojunction for enhanced photocatalytic degradation of sulfonamides, J. Coll. Interf. Sci., 612, 536 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979721023407
8695 Sanobar Naaz, Bhaswati Debnath, Sakhiul Islam, et al., Carboxylato Bridged Cyclic SBUs as Robust Features in a Series of Cu(II) Coordination Polymers and Halogen···Halogen Interactions in Crystal Packing, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01219
8696 Ling Yuan, Hailun Yang, Pengge Ning, et al., Green separation and recovery of cobalt and nickel from sulphuric acid achieved by complexation-assisted solvent extraction, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586621020475
8697 Zhipeng Li, Guoliang Song, Zhen Hua Li, Theoretical Design of Stable Pentacoordinate Boron Compounds, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c06415
8698 Yuka Kimura, Yusuke Kanematsu, Hiroki Sakagami, et al., Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08514
8699 Tu Lan, Peng Wu, Ziyi Liu, et al., Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c05938
8700 Chang Li, Xu Ji, Jiulong Li, et al., Measurement and correlation of the solubility of kojic acid in pure and binary solvents, J. Chem. Thermodyn. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961421003268
8701 Zhibin Qu, Fei Sun, Xinxin Pi, et al., One-step synergistic optimization of hierarchical pore topology and nitrogen dopants in activated coke for efficient catalytic oxidation of nitric oxide, J. Clean. Prod., 335, 130360 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622000063
8702 Qinghong Yang, Xujiang Wan, Yang Chen, et al., Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents, J. Mol. Model., 28, 28 (2022) https://link.springer.com/article/10.1007/s00894-021-04940-9
8703 Dongpo Liu, Muxin Lin, Weirui Chen, et al., Enhancing catalytic ozonation activity of MCM-41 via one-step incorporating fluorine and iron: The interfacial reaction induced by hydrophobic sites and Lewis acid sites, Chemosphere, 292, 133544 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522000339
8704 Rosana M. Lobayan, Roberto C. Bochicchio, Alejandro Daniel Marturet, Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326321002928
8705 Ayesha Ashraf, John M. Herbert, Shabbir Muhammad, et al., Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05863
8706 Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Mechanism of Fuel Gas Denitration on the KOH-Activated Biochar Surface, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09518
8707 Zhibin Qu, Fei Sun, Jihui Gao, Guangbo Zhao, Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges, J. Coll. Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722000194
8708 Xuwei Liu, Jiayi Li, Agnès Rolland-Sabaté, et al., Experimental and theoretical investigation on interactions between xylose-containing hemicelluloses and procyanidins, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0144861721014739
8709 Xin Cheng, Ya-Ling Ye, Li Zhang, et al., A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin, Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422000027
8710 Huiyu Yang, Jingyi Zhou, Zijiang Duan, et al., Preparation of Structural Color on Cotton Fabric with High Color Fastness through Multiple Hydrogen Bonds between Polyphenol Hydroxyl and Lactam, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c18532 (Multiwfn was not properly cited!)
8711 Mengling Wu, Ming Li, Liangqian Yuan, Fangfang Pan, “Useless Channels” in a Molecular Crystal Formed via F···F and F···π Halogen Bonds, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01011
8712 Andrey A. Buglak, Alexei I. Kononov, Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection, Int. J. Mol. Sci., 23, 634 (2022) https://www.mdpi.com/1422-0067/23/2/634
8713 Dongmei Xu, Suxu Wang, Tao Zhang, et al., Extraction and interaction insights for enhanced separation of phenolic compounds from model coal tar using a hydroxyl-functionalized ionic liquid, Chem. Eng. Res. Des., 178, 567 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0263876222000041
8714 Yuting Wu, Yanan Zhu, Zewei Zhang, et al., Narrowband Deep-Blue Multi-Resonance Induced Thermally Activated Delayed Fluorescence: Insights from the Theoretical Molecular Design, Molecules, 27, 348 (2022) https://www.mdpi.com/1420-3049/27/2/348/htm
8715 Yongyang Chen, Xiaomin Sun, Yixuan Huang, et al., Hierarchical Bi0.5Fe0.5VO4/honeycomb ceramic plate synergize plasma induce multi-catalysis by constructing a plasma-catalyst system for organic pollutant degradation, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622000041 (Multiwfn was not properly cited!)
8716 Dacheng Kuai, Perla B. Balbuena, Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c20487
8717 Bo Li, Hujun Shen, Mingsen Deng, Feng Long Gu, Second-Order Nonlinear Optics Response of the Boron-Dipyrromethenes-Based Mislinked Expanded Porphyrins: Revealing the Role of the −BF2 Group, J. Phys. Chem. Lett., 13, 412 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c03850
8718 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Theoretical Investigations on the Detecting Mechanism of a Typical 2,4,6-Trinitrophenol Fluorescence Sensor and Its Design Strategy, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08151
8719 Fayang Guo, Dabao Li, Jeremy B.Fein, et al., Roles of hydrogen bond and ion bridge in adsorption of two bisphenols onto montmorillonite: an experimental and DFT study, Appl. Clay Sci., 217, 106406 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169131722000011
8720 Wen Li, Hong-Qing Wang, Wen-Tong Gao, et al., A Strong and Rigid Coordination Adaptable Network that can be Reprocessed and Recycled at Mild Conditions, CCS Chem. (2022) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.022.202101672
8721 Junwei Shi, Peiyun Li, Xin-Yu Deng, et al., Revealing the Role of Polaron Distribution on the Performance of n-Type Organic Electrochemical Transistors, Chem. Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.1c04037
8722 Xiyuan Sun, Jian Wang, Pengfei Yin, et al., H2O adsorption and O-H breaking on Co5M (M=Co, Y-Ag) clusters: A DFT study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000046
8723 Adnan Ali Khan, Ashfaq Ahmad, Hassan M. Al-Swaidan, et al., CO2 Capture and Separation from H2/CH4/N2 gas mixtures by a Novel Ternary Pentagonal Monolayer “Penta-BCN”: First Principles Investigation, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000095
8724 Arooza Rafiq, Riaz Hussain, Muhammad Usman Khan, et al., Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells, Energy Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202100751
8725 Jinxiong Cai, Changpeng Xie, Jin Xiong, et al., High performance and heat-resistant pyrazole-1,2,4-triazole energetic materials: Tuning the thermal stability by asymmetric framework and azo-bistriazole bridge, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721060502
8726 Pengfei Hao, Xing Liu, Chunyu Guo, et al., Lattice solvent controlled photochromism of tripyridyl-triazine-based zinc bromide complexes, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/qi/d1qi01242h
8727 Wei He, Weak Interaction Study of Terahertz Spectra for salicylic acid and its derivatives, Msc dissertation of GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY (2021) https://cdmd.cnki.com.cn/Article/CDMD-10595-1021843748.htm
8728 Xinyu Wang, Baoyou Liu, Huilong Yang, Jie Tian, Properties of binary mixtures of a novel Natural deep eutectic solvent (glycolic acid + xylitol) and water at several temperatures, Fluid Phase Equilibr. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378381222000152
8729 Xuecheng Zhou, Shasha Yang, Huan Yang, et al., Mechanism of heteroatom-doped Cu5 catalysis for hydrogen evolution reaction, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319921048321
8730 Nan Lu lun, Hui Liang, Chengxia Miao, et al., Theoretical investigation of the mechanism of DMAP-promoted [4 + 2]-annulation of prop-2-ynylsulfonium with isatoic anhydride, Can. J. Chem. (2022) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2021-0174
8731 Anahita Bakhshandeh, Fatemeh Ardestani, Hamid Reza Ghorbani, Masoud Darvish Ganji , Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment, J. Mol. Model., 28, 32 (2022) https://link.springer.com/article/10.1007/s00894-021-04947-2
8732 Renjie Deng, Manlin Zeng, Yao Tian, Para-selective nitration of bromobenzene catalyzed by Hβ zeolite with NO2 and its theoretical studies, Res. Chem. Intermediat. (2022) https://link.springer.com/article/10.1007/s11164-021-04647-9 (Multiwfn was not properly cited!)
8733 Behzad Khalili, Manouchehr Mamaghani, Narges Bazdid-Vahdati, Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X computational study, Theor. Chem. Acc., 141, 3 (2022) https://link.springer.com/article/10.1007/s00214-021-02862-6
8734 Liping Jiang, Xiaolong Fu, Saiqin Meng, et al., Graphene Oxide–(Ferrocenylmethyl) Dimethylammonium Nitrate Composites as Catalysts for Ammonium Perchlorate Thermolysis, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.1c03817
8735 Jiyang Li, Haiming Hua, Xiangbang Kong, et al., In-situ probing the near-surface structural thermal stability of high-nickel layered cathode materials, Energy Storage Mater., 46, 90 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722000071 (Multiwfn was not properly cited!)
8736 Ling Yuan, Jiawei Wen, Pengge Ning, et al., Inhibition Role of Solvation on the Selective Extraction of Co(II): Toward Eco-Friendly Separation of Ni and Co, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c06307
8737 Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher, Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61dd55906be42029402a6f35
8738 Qingyue Li, Wenzhi Li, Yuxi Wang, et al., The effect of the sixth ligand on the reactivity of S=2[FeIV(O)(TQA)(L)]n+ complexes, J. Dalian Polytech. Univ., 40, 427 (2021) https://dlqg.cbpt.cnki.net/WKB/WebPublication/paperDigest.aspx?paperID=18ff6450-6394-4c55-acf6-5988a04d6934
8739 Govind Lal Sidhardh, Adithi Ajith, Ebin Sebastian, Anil Shaji, Local Phonon Environment as a Design Element for Long-lived Excitonic Coherence: Dithia-anthracenophane Revisited, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61d7dbbd90fc8a634fed3a4f
8740 Sirui Yang, Chen Cao, Jiayu Li, et al., Unveiling the π-Chain Effect on Charge Transfer and Charge Recombination Among Donor−π–Acceptor Material Systems, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09884
8741 Saugata Sahu, Samiran Banu, Anand Kumar Sahu, et al., Molecular-level Insights into Inherent Heterogeneity of Maline Deep Eutectic System, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000137
8742 Bo Zhang, Xiao Shi, Yu Zhang, et al., The implication of phenolic acid matrix effect on the volatility of ethyl acetate in alcohol-free wine model: Investigations with experimental and theoretical methods, Food Chem., 378, 132114 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622000759
8743 Jiawei Wang, Qiaonan Zhu, Feng Li, et al., Low-temperature and high-rate Zn metal batteries enabled by mitigating Zn2+ concentration polarization, Chem. Eng. J., 433, 134589 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722000973
8744 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad Reza Housaindokt, Thermal Decomposition of Amino Acid Ionic Liquids: Mechanism insight, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000216
8745 Peng Cui, Yuan Xue, Edge-oxidation induced non-radiative recombination dynamics in graphene quantum dots: a theoretical insight from Fermi’s golden rule, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2025465
8746 Maricruz Rangel-Galván, María Eugenia Castro, Jose Manuel Perez-Aguilar, et al., Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System, Molecules, 27, 414 (2022) https://www.mdpi.com/1420-3049/27/2/414
8747 Gaojun An, Yangfeng Xia, Zhenzhen Xue, et al., Combination of Theoretical and Experimental Insights into the Oxygenated Fuel Poly(oxymethylene) Dibutyl Ether from n-Butanol and Paraformaldehyde, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c06452
8748 NilgünŞen, Crystal engineering with energetic picric acid halogen-based salts: Promising properties of a new family of insensitive materials, J. Mol. Struct., 1254, 132381 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022000540
8749 Wen-jun Hu, Rui-jun Gou, Shu-hai Zhang, et al., Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods, Chem. Papers (2022) https://link.springer.com/article/10.1007/s11696-021-02059-y
8750 Yue Wang, Guijian Zhang, Xin Shi, et al., New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1165681/v1
8751 Asma Amiri, Reza Ghiasi, Karim Zare, Reza Fazaeli, Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation, Russ. J. Phys. Chem. A, 95, S323 (2021) https://link.springer.com/article/10.1134/S0036024421150036
8752 Shuai-Ting Yan, Hong-Guang Xu, Xiling Xu, Weijun Zheng, Anion photoelectron spectroscopy and theoretical calculations of Cu4On−/0 (n = 1-4): Identification of stable quasi-square structure for Cu4O4−, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0078415
8753 Wanbao Wu, Yiyang Bo, Deping Li, et al., Safe and Stable Lithium Metal Batteries Enabled by an Amide-Based Electrolyte, Nano-Micro Lett., 14, 44 (2022) https://link.springer.com/article/10.1007/s40820-021-00780-7
8754 Yayu Yanga, Sijia Hao, Xiangmin Lei, et al., Design of metalloenzyme mimics based on self-assembled peptides for organophosphorus pesticides detection, J. Hazard. Mater., 428, 128262 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422000504 (Multiwfn was not properly cited!)
8755 Prasenjit Das, Pratim Kumar Chattaraj, Stabilisation of Li(0)-Li(0) bond by normal and mesoionic carbenes and electride characteristics of the complexes, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2026512
8756 Yuanhong Zhuang, Zhengli Guo, Qiong Zhang, et al., Preparation of functionalized pectin through acylation with alkyl gallates: Experiments coupled with density functional theory, Int. J. Biol. Macromol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S014181302200085X
8757 Faezeh Pakravesh, Mohammad Izadyar, Foroogh Arkan, Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2027033
8758 Ke Yuan, Fulin Li, Lincai Peng, et al., Separation of 1,8-Cineole and Terpenes by Liquid-liquid Extraction with Green Alkanediols, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000514
8759 S. Manivela, Bhavya Gangadharappa, N.Elangovan, et al., Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222000666
8760 Chenchen Li, Haiyang Huang, Fen Liu,, et al., Synthesis of (Thio)Furan-Fused Phospholes via Phosphonation Cyclization and a Base-Promoted Phospha-Friedel–Crafts Reaction, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02577
8761 Yujie Cong, Xiaoyu Wang, Chuang Yao, et al., Controlling the Interaction between Fluorescent Gold Nanoclusters and Biointerfaces for Rapid Discrimination of Fungal Pathogens, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22045
8762 Zhe Tang, Qingtong Liu, Siping Liu, et al., Unraveling excited state dynamics and photophysical properties for a series of phenol-quinoline derivatives by controlling hydrogen bond geometry, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022000314
8763 Sabrina Sadi, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, The effects of solvent nature and steric hindrance on the reactivity, mechanism and selectivity of the cationic imino-Diels–Alder cycloaddition reaction between cationic 2-azadienes and arylpropene, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4311
8764 Wenjing Miao, Xinwen Gai, Fengyang Zhao, Jingang Wang, Excitation induced asymmetric fluorescence emission in 2D-WS2 Quantum Dots, Mater. Adv. (2022) https://pubs.rsc.org/en/Content/ArticleLanding/2022/MA/D1MA01178B
8765 B Manjunatha, Yadav D. Bodke, H M Kumaraswamy, et al., Synthesis, Computational, Hepatoprotective, Antituberculosis and Molecular Docking Studies of Some Coumarin Derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022000837
8766 Jin Wang, Ru Si, Qingqing Zhang, et al., Tumor-microenvironmental-response Bi-functional molecules for efficient imaging and anti-tumor activity therapy, Eur. J. Med. Chem., 230, 114120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0223523422000228
8767 Zhijun Zhao, Jubao Gao, Mingsheng Luo, et al., Molecular Simulation and Experimental Study on Low-Viscosity Ionic Liquids for High-Efficient Capturing of CO2, Energy Fuels (2022) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c02928
8768 Sreehari Surendran Rajasree, Jierui Yu, Saied Md Pratik, et al., Superradiance and Directional Exciton Migration in Metal–Organic Frameworks, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c11979
8769 Chenggang Song, Mingyue Wu, Yanxin Zhang, et al., Bioactive Monomer and Polymer Polyketides from Edible Mushroom Cortinarius caerulescens as Glutamate Dehydrogenase Inhibitors and Antioxidants, J. Agric. Food Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.1c07119
8770 M. B. Fathi, N. Kamalkhani, The Plausible Superexchange Pathway Inside the Magnetic Molecule Tripyridinium Bis[tetrachloroferrate(III)] Chloride via Study of DOS and MOs, Russ. J. Phys. Chem. A, 95, S380 (2021) https://link.springer.com/article/10.1134/S0036024421150097 (Multiwfn was not properly cited!)
8771 Dan Deng, Bingbing Suo, Wenli Zou, New Light on an Old Story: Breaking Kasha’s Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design, Int. J. Mol. Sci., 23, 876 (2022) https://www.mdpi.com/1422-0067/23/2/876/htm
8772 Ran Wei, Lifeng Jia, Xueli Jia, Hongsheng Zhai, The sensing mechanism of a flavone-based ESIPT fluorescent chemodosimeter for selective recognition towards fluoride: a theoretical, RSC Adv., 12, 2262 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra06431b
8773 Lin Wang, Yichen Zhao, Jiaxin Li, et al., Two Schiff-base fluorescent-colorimetric probes based on naphthaldehyde and aminobenzoic acid for selective detection of Al3+, Fe3+ and Cu2+ ions, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022001041
8774 M. N. Somashekar, P. R. Chetana, B. S. Chethan, et al., Synthesis and characterization of Zinc(II) complex with ONO donor type new Phenylpropanehydrazide based ligand: Crystal Structure, Hirshfeld Surface Analysis, DFT, Energy Frameworks and Molecular Docking, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022001028
8775 Shuyi Zong, Jingkang Wang, Xin Huang, et al., Formation and stabilization mechanism of mesoscale clusters in solution, IUCrJ (2022) https://journals.iucr.org/m/issues/2022/02/00/lt5045/index.html
8776 Senqi Guo, Chun Zhu, Guoqing Chen, et al., A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters, Theor. Chem. Acc., 141, 6 (2022) https://link.springer.com/article/10.1007/s00214-022-02865-x
8777 Xiang Li, Yao Long, Chong Zhang, et al., Symmetrical cyclo-N5ˉ hydrogen bonds: stabilization mechanism of four non-metallic cyclo-pentazolate energetic salts, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05340j/
8778 Li Xinying, Wanli Zhang, Theoretical study on the nature of Gold-X(IVA) interaction, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1244542/v1
8779 Aysha Fatima, Ghazala Khanum, Arun Sharma, et al., Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2026989
8780 Wangyang Ding, Zhouhong Xue, Jiayu Li, et al., Excited State Properties of Layered Two-Dimensional MSi2N4 (M = Mo,Cr and W) Materials from First-Principles Calculations, ECS J. Solid State Sci. Technol. (2022) https://iopscience.iop.org/article/10.1149/2162-8777/ac4c80/pdf
8781 Huaxiang Leng, Yuxuan Wang, Juan Wang, et al., Dual-Emission GFP Chromophore-Based Derivative for Imaging and Discriminating Aβ Oligomers and Aggregates, Anal. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c03452
8782 Riho Mitobe, Yui Sasaki, Wei Tang, et al., Multi-Oxyanion Detection by an Organic Field-Effect Transistor with Pattern Recognition Techniques and Its Application to Quantitative Phosphate Sensing in Human Blood Serum, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c21092
8783 Wenjia Hao, Jin Bo, Lin Liao, et al., 1-Hydroxy-1,2,3,4-tetrazole and its transition metal complexes: A family of green high-energy catalysts for ammonium perchlorate, J. Solid State Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022459622000202
8784 Zhihao Gong, Han Wang, Dimitris V. Vayenas, Qun Yan, Enhanced electrochemical removal of sulfadiazine using stainless steel electrode coated with activated algal biochar, J. Environ. Manage., 306, 114535 (2022) https://www.sciencedirect.com/science/article/pii/S0301479722001086
8785 Haijie Zhang, Rui Gao, Hong Li, et al., Formation mechanism of typical aromatic sulfuric anhydrides and their potential role in atmospheric nucleation process, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222000146
8786 Vamshi M. Katukuri, Nikolay A. Bogdanov, Ali Alavi, Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO2 with fully correlated quantum chemical methods, Arxiv (2022) https://arxiv.org/pdf/2201.05495.pdf
8787 Renxing Lin, Jian Xu, Mingyang Wei, et al., All-perovskite tandem solar cells with improved grain surface passivation, Nature (2022) https://www.nature.com/articles/s41586-021-04372-8
8788 Hui Su, Xudan Dou, Dandan Xu, et al., Fe0-loaded superfine powdered activated carbon prepared by ball milling for synergistic adsorption and persulfate activation to remove aqueous carbamazepine, Chemosphere, 293, 133665 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522001588
8789 Hao Cheng, Chao Qin, Bing Yang, et al., Non-covalent binding interaction between phthalic acid esters and DNA, Environ. Int., 161, 107095 (2022) https://www.sciencedirect.com/science/article/pii/S0160412022000216
8790 Ronald L. Birke, John R. Lombardi, DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle, Nanomaterials, 11, 1491 (2021) https://www.mdpi.com/2079-4991/11/6/1491
8791 Maham Salim, Mahira Rafiq, Rasheed Ahmad Khera, et al., Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach, Solar Energy, 233, 31 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0038092X22000196
8792 Frederik Philippi, Kateryna Goloviznina, Zheng Gong, Charge transfer and polarisability in ionic liquids: a case study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04592j/
8793 Ke Zhou, Yang-Yang Zhang, Xiao-Tong Chen, Shu-Xian Hu, 12-Membered Ring Carbides with Stabilization of Actinide Atoms, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03341
8794 K.Rudharachari Maiyelvaganan, Muthuramalingam Prakash, Mahesh Kumar Ravva, Simultaneous Interaction of Graphene Nanoflakes with Cations and Anions: A Cooperativity Study. Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000147
8795 Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Effect of K-decoration on the generation and reduction of N2O onto a biochar surface, Fuel, 316, 123148 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122000199
8796 Yu-ling Liu, He Huang, Yong-jin Peng, Fluorescent Probe for Simultaneous Detection of Human Serum Albumin and Sulfite: A Theoretical Analysis, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001144
8797 Xiaoying Ma, Siyuan Liu, Tao Liu, Theoretical investigation on the cycloaddition catalyzed by rhodium silylenoid to construct silicon-containing rings, Mol. Catal., 519, 112138 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122000268
8798 Yuting Chu, Mingzhu Xia, Fengyun Wang, et al., The Uptake Performance and Microscopic Mechanism of Inorganic-organic Phosphorus Hybrid Amorphous Hydroxyapatite for Multiple Heavy Metal Ions, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722001388 (Multiwfn was not properly cited!)
8799 Li Tian-wei, Yang Feng, Ding Lu-jia, et al., Synthesis, characterization, and crystal structure of 2-oxo-5-nitro-3-(5-nitroimino-1,3,4-oxadiazole-2-yl)-pyrazine, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S266664722200001X
8800 Xiujuan Wang, Shuang Gao, Junhua Chen, et al., Rotational Spectra of 2-Ethynylpyridine and Its Monohydrate: Influence of the Ortho-Substitution on Ring Geometry and Intermolecular Hydrogen Bonds, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10013
8801 Tianwei Mu, Manhong Huang, Gang Chen, Rui Zhang, Transport mechanisms and desalination performance of the PSF/UiO-66 thin-film composite membrane: a molecular dynamics study, Mol. Simulat. (2022) https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.2025233
8802 Jiaming Song, Naiyu Cui, Xuran Mao, et al., Sorption Studies of Tetracycline Antibiotics on Hydroxyapatite (001) Surface—A First-Principles Insight, Materials, 15, 797 (2022) https://www.mdpi.com/1996-1944/15/3/797
8803 Shamsa Bibi, Shafiq Ur-rehman, Laryeb Khalid, et al., Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study, RSC Adv., 12, 2873 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra09319c
8804 Bo Li, Hui Xu, Yanfeng Dang, K. N. Houk, Dispersion and Steric Effects on Enantio-/Diastereoselectivities in Synergistic Dual Transition-Metal Catalysis, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c12664
8805 Xiaoting Wang, Bin Li, Hui Wang, et al., Strong σ-Hole Triel-Bond between C5H5Tr (Tr=B, Al, Ga) and N‐base (N‐base =NCH, NH3, NC-): Cooperativity and Solvation Effects, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422000446
8806 Xiaosong Xu, Renfa Zhang, Wenxin Xia, et al., Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystals in an External Electric Field, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000202
8807 Mônica Sá, Jorge M.G. Sarraguça, Francisco F.de Sousa, et al., Structural, thermal, vibrational, solubility and DFT studies of a tolbutamide co-amorphous drug delivery system for treatment of diabetes, Int. J. Pharmaceut. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378517322000539
8808 Chaofeng Zhao, Lu Sun, Yuejie Ai, Weiwei Liu, Adsorption dynamics and intrinsic mechanism of POPs on corrole-based COF: A computational study, J. Clean. Prod. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622002074
8809 Lei Liu, Ran Ding, Yueyuan Mao, Bingqing Sun, Theoretical Investigations on the Nitro-explosive Sensing Process of a MOF Sensor: Roles of Hydrogen Bond and π-π Stacking, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422000604
8810 Jie Zeng, Shicheng Dong, Chenshu Dai, Jun Zhu, Predicting Dinitrogen Activation by Five-Electron Boron-Centered Radicals, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03546
8811 Xueyan Liu, Minshu Cui, Kangping Cui, et al., Construction of Li/K dopants and cyano defects in graphitic carbon nitride for highly efficient peroxymonosulfate activation towards organic contaminants degradation, Chemosphere, 294, 133700 (2022) https://www.sciencedirect.com/science/article/abs/pii/S004565352200193X
8812 Yuanxiang Mao, Jialiang Liang, Lei Jiang, et al., A comparative study of free chlorine and peroxymonosulfate activated by Fe(II) in the degradation of iopamidol: Mechanisms, density functional theory (DFT) calculatitons and formation of iodinated disinfection by-products, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722002601
8813 Jianan Chen, Zhipeng Li, Yanrong Jiang, et al., Study of electronic structures and the micro-solvation effect of SO3– and HSO3– in atmospheric aerosols, J. East China Normal Univ., 2022, 31 https://xblk.ecnu.edu.cn/CN/10.3969/j.issn.1000-5641.2022.01.005
8814 S. Sebastian, S. Sylvestre, N. Sundaraganesan, et al., Conformational analysis, Molecular Structure, Spectroscopic, NBO, Reactivity Descriptors, Wavefunction and Molecular Docking Investigations of 5,6-dimethoxy-1-indanone: A potential anti Alzheimer’s Agent, Heliyon (2022) https://www.sciencedirect.com/science/article/pii/S2405844022001098
8815 Q. H. Zhang, Y.Y. Li, Y. Lei, et al., Comparison of the synergistic inhibition mechanism of two eco-friendly amino acids combined corrosion inhibitors for carbon steel pipelines in oil and gas production, Appl. Surf. Sci., 583, 152559 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016943322200143X
8816 Hao Su, Xuepeng Zhang, Guoqing Zhang, 2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/60c755624c89194b40ad46a9
8817 Sushma Priya Yeddu, Pooventhiran Thangaiyan, Adamilli Veeraiah, et al., Vibrational Spectral Studies, Quantum Mechanical Properties, and Biological Activity Prediction and Inclusion Molecular Self-Assembly Formation of N-N'-Dimethylethylene Urea, Biointerf. Res. Appl. Chem., 12, 3996 (2022) https://doi.org/10.33263/BRIAC123.39964017
8818 Gang Cheng, Bo Tan, Zhaolun Zhang, et al., Characteristics of coal-oxygen chemisorption at the low-temperature oxidation stage: DFT and experimental study, Fuel, 315, 123120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121029793
8819 Xianyong Hong, Sidi Zhu, Mingzhu Xia, et al., Investigation of the Efficient Adsorption Performance and Adsorption Mechanism of 3D Composite Structure La Nanosphere-coated Mn/Fe Layered Double Hydrotalcite on Phosphate, J. Colloid Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722001692
8820 S. Sowrirajan, N. Elangovan, G. Ajithkumar, K. P. Manoj, (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2021.2006245
8821 Huanxin Guo, Huidong Zhang, Shuaijun Liu, et al., Efficient and Stable Methylammonium-Free Tin-Lead Perovskite Solar Cells with Hexaazatrinaphthylene-Based Hole-Transporting Materials, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22659
8822 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating mechanism and reactivity of reaction between donor-acceptor-acceptor 1,3-bisdiazo compound and cinnamyl alcohol catalyzed by Rh2(OAc)4: a DFT study, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05542a/
8823 Yaxin Gao, Huta Banjade, Menghao Wu, Puru Jena, SbCl4: An Exceptional Superhalogen as the Building Block of a Mixed Valence Supercrystal with Unconventional Ferroelectricity, J. Phys. Chem. Lett., 13, 1049 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c04119
8824 Sidi Zhu, Yexiang Chen, Muhammad Asim Khan, et al., In-Depth Study of Heavy Metal Removal by an Etidronic Acid-Functionalized Layered Double Hydroxide, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.1c22035
8825 Ledong Zhu, Mark A. Maskeri, Melissa Ramirez, et al., Computational Exploration of Anomalous Regioselectivities in Cycloadditions of Ketenes to Oxazolines, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c00001
8826 Honglei Wang, Yanliang Zhao, Huixuan Zhao, et al., In silico design of metal-free hydrophosphate catalysts for hydrogenation of CO2 to formate, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04582b/
8827 Irina S. Aliyarova, Elena Yu. Tupikina, Daniil M. Ivanov, Vadim Yu. Kukushkin, Metal-Involving Halogen Bonding Including Gold(I) as a Nucleophilic Partner. The Case of Isomorphic Dichloroaurate(I)·Halomethane Cocrystals, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03482
8828 Ying-Ying Peng, Bi-Fei Li, Peng Li, et al., Modification of the Second Harmonic Generation and Fluorescence Efficiency of D289 Dye Based on a Donor–Acceptor Structure, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c09862
8829 Yaxu Sun, Xiaoyan Jia, Ru Yang, et al., Deep eutectic solvents boosting solubilization and Se-functionalization of heteropolysaccharide: Multiple hydrogen bonds modulation, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0144861722000637
8830 K. Thibi Mol, T. F. Abbs Fen Reji, H. Marshan Robert, Synthesis, Spectroscopic Investigation And Quantum Chemical Computation Of 2-(2-Arylamino-4-Aminothiazol-5-Oyl) Naphthalene Derivatives, J. Cryst. Growth. (2022) https://www.sciencedirect.com/science/article/pii/S0022024822000410 (Multiwfn was not properly cited!)
8831 Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, et al., Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000196
8832 Lu Zhang, Xinyu Zhang, Ci Wei, et al., Interface engineering of Z-scheme α-Fe2O3/g-C3N4 photoanode: Simultaneous enhancement of charge separation and hole transportation for photoelectrocatalytic organic pollutant degradation, Chem. Eng. J., 435, 134873 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722003801 (Multiwfn was not properly cited!)
8833 Siwei Yang, Yaxuan Cheng, Huiling Liu, Xuri Huang, Catalytic activity of Ru-N4 doped vacancy fullerenes (Ru-N4-C54 and Ru-N4-C64) for oxygen reduction and CO oxidation: A density functional theory investigation, Appl. Organomet. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6577
8834 Alessandro Dessì, Barbara Sechi, Roberto Dallocchio, et al., Comparative enantioseparation of planar chiral ferrocenes on polysaccharide-based chiral stationary phases, Chirality (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/chir.23417
8835 Rui Sun, Bo Jin, Bin Huo, et al., Planar pentacoordinate carbon in a sulphur-surrounded boron wheel: The global minimum of CB5S5+, Chem. Commun. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cc/d1cc07313c/
8836 Xiaojun Ning, Han Dang, Runsheng Xu, et al., Co-hydrothermal carbonization of biomass and PVC for clean blast furnace injection fuel production: Experiment and DFT calculation, Renew. Energ. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0960148122000921
8837 Citra Deliana Dewi Sundari, Atthar Luqman Ivansyah, Octia Floweri, et al., Insights into the intermolecular interactions and temperature-concentration dependence of transport in ionic liquid-based EMI-TFSI/LiTFSI electrolytes, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05489a/
8838 Yong Qin, Xijun Wu, Nan Zhou, et al., The simulation study of transport performance of HU drugs on functionalized graphene nanosheets based on the Density Functional Theory, Comput. Theor. Chem., 1209, 113604 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000172
8839 Huangmei Zhou, Yu Zhao, Xihang Chen, Sanjun Zhang, Ultrafast spectroscopic studies of the pH responsive 9-acridinecarboxylic acid as a ratiometric and fluorescence lifetime pH indicator, Microchem. J., 176, 107240 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22000686
8840 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Comparison of the excited-state proton transfer and single electron transfer mechanisms of the natural antioxidant Juglone and its dimer 3,3′-bijuglone, J. Photochem. Photobiol. A, 427, 113825 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022000569
8841 Qi Li, Yu Wan, Qiao Zhou, et al., Exploring the effect of nitrile substituent position on fluorescence quantum yield of ESIPT-based oxazoline derivatives: A TDDFT investigation, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522001019
8842 Yunsheng Xue, Mohan Chen, Zheng Li, et al., Effects of hydroxyl group, glycosylation and solvents on the antioxidant activity and mechanism of maclurin and its derivatives: Theoretical insights, J. Mol. Liq., 351, 118609 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222001465
8843 Ramling S. Mathpati, Abhishek Kumar Yadav, Vikas D. Ghule, Srinivas Dharavath, Potential energetic salts of 5,5′-methylenedi(4H-1,2,4-triazole-3,4-diamine) cation: Synthesis, characterization and detonation performance, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S2666647222000161
8844 Chensen Li, Alastair K. Harrison, Yuchao Liu, et al., TADF Dendronized Polymer with Vibrationally Enhanced Direct Spin-Flip between Charge-Transfer States for Efficient Non-doped Solution-Processed OLEDs, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/pii/S1385894722004302
8845 Umida Tillaeva, Jamshid Ashurov, Gulnora Tillaeva, et al., Structural characterization of benzketozone monohydrate, Zeitschrift für Naturforschung B (2022) https://www.degruyter.com/document/doi/10.1515/znb-2021-0170/html
8846 Guangmao Li, Shengya Qiao, Chen Zhu, et al., Methane and Acetylene Detection in Transformer Oil Based on Raman Spectroscopy, 2021 11th International Conference on Power and Energy Systems (ICPES) (2021) https://ieeexplore.ieee.org/abstract/document/9683938
8847 Xuan Meng, Liying Song, Jinfeng Zhao, et al., Theoretical insights into effects of solvent polarity on excited-state N–H proton transfer behavior for a new fluorophore of 3-tosylamino-N-cyclohexylphthalimide, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4320
8848 Saurodeep Mandal, Koushik Pramanik, Sujoy Das, et al., Spectroscopic and Computational Studies on a Dansyl Based Luminescent Probe: Detection of Water Contaminant in Hygroscopic Deuterated Solvents, Lett. Org. Chem., 19, 71 (2022) https://www.ingentaconnect.com/content/ben/loc/2022/00000019/00000001/art00014
8849 Hasan Can Gulbalkan, Zeynep Pinar Haslak, Cigdem Altintas, et al., Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/pii/S1383586622001381
8850 Qiang Chen, Meifang Liu, Xiangdong Liu, et al., Controlled Preparation of PAMS Hollow Core Microcapsules with High Uniformity and Its Application in the Production of GDP Fuel Capsules for ICF Engineering, Fund. Res. (2022) https://www.sciencedirect.com/science/article/pii/S2667325822000437
8851 Kai Zhang, Qun Zhang, Muzhen Li, et al., Theoretical Study on the Light-Emitting Mechanism of Multifunctional Thermally Activated Delayed Fluorescence Molecules, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10612
8852 Mengyao Hao, Davin Tan, Weijie Chi, Ze-Sheng Li, A π-Extended Triphenylamine Based Hole-Transporting Material for Dopant-Free Perovskite Solar Cells: via the Heteroatom Substituted, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05503h/
8853 Xiao Zhao, Weihua Zhu, Optimization and design for the curing process of solid azide propellant: Influence of typical components on the curing reactions of PBT binders with TDI, J. Chin. Chem. Soc. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202100510
8854 T.-L. Jiang, W.-Z. Li, Q.-F. Gao, et al., Syntheses, crystal structures and Hirshfeld surface analysis of (Z)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel ZnII complex, Acta Cryst., C78, 123 (2022) https://scripts.iucr.org/cgi-bin/paper?lf3125
8855 Rehana Bano, Muhammad Arshad, Tariq Mahmood, et al., Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices, Mater. Sci. Semicond. Proc., 143, 106518 (2022) https://www.sciencedirect.com/science/article/abs/pii/S136980012200066X
8856 Xue-Qian Huang, Xun-Lei Ding, Jian Wang, et al., Exploring Trimetallic Clusters Containing Alkali and Alkaline Earth Metal Atoms with High Activity for Nitrogen Activation, ResearchGate (2022) https://www.researchsquare.com/article/rs-1262399/v1
8857 Saikat Roy1and, Anakuthil Anoop, Insights into the active catalyst formation in palladium catalyzed coupling reaction from di-nuclear palladium acetate: A DFT study, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/61f321ebe4d9b8f15bfa4fbc
8858 Lu Liu, Yue-Ming Yu, Yue-Ming Yu, et al., The First Cocrystallization of Milrinone with Nutraceuticals: The Adjusting Effects of Hydrophilicity/Hydrophobicity in Cavities on the In Vitro/In Vivo Properties of the Cocrystals, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01143
8859 Ying Tian, Jiayi Li, Han Hu, et al., Acid-Triggered, degradable and high strength-toughness copolyesters: Comprehensive experimental and theoretical study, J. Hazard. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422001807
8860 Ali Yildirim, F. A. Celik, Musa Çıbuk, Engin Yilmaz, Investigation of bond orientational order of new Schiff base and theoretical study on Covid-19 activity: A molecular dynamics based on DFT and molecular docking analysis, Chem. Phys. Lett., 792, 139390 (2022) https://www.sciencedirect.com/science/article/pii/S0009261422000574
8861 Wannian Zhang, Kai Wang, Caiping Wang, et al., Enhanced Oil Recovery: QM/MM Based Descriptors for Anionic Surfactant Salt-Resistance, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722001765
8862 Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti, Dry and hydrated defective molybdenum Disulfide/Graphene bilayer heterojunction under strain for hydrogen evolution from water Splitting: A First-principle study, Comput. Mater. Sci., 205, 111234 (2022) https://www.sciencedirect.com/science/article/abs/pii/S092702562200043X
8863 Yuanchun Han, Shuai Zhang, Zhipeng Wang, et al., Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters, Eur. Phys. J. Plus, 137, 186 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02394-3
8864 Mingzhu Ren, Jing Wang, Zhengyang Wang, et al., Activated carbon adsorption coupled with ozonation regeneration for efficient removal of chlorobenzene, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722001920
8865 Jinyu Chang, Yuan Yao, Yangfeng Xia, et al., Preparation of 5-methyl-3,5-dipropyl-2-pyrazoline catalyzed by chloroaluminate ionic liquids, J. Mol. Struct., 1256, 132539 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002125#!
8866 Na Hou, Xiao-Hui Fang, Ran Feng, DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000421
8867 Mei-Zhen Ao, Xiao-Qin Lu, Yue-Wen Mu, et al., La@[La5&B30]0/−/2−: endohedral trihedral metallo-borospherenes with spherical aromaticity, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05644a/
8868 Wanjie Song, Xian Liang, Yang Zhang, et al., Hydrogen bonding assisted OH− transport under low humidity for rapid start-up in AEMFCs, J. Membrane Sci., 647, 120303 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822000527 (Multiwfn was not properly cited!)
8869 Ting Zhang, Yichan Wen, Zhelun Pan, et al., Overcoming Acidic H2O2/Fe(II/III) Redox-Induced Low H2O2 Utilization Efficiency by Carbon Quantum Dots Fenton-like Catalysis, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c06276
8870 Yong-Mei Chai, Hong-Bin Zhang, Xiao-Yi Zhang, Lan-Qin Chai, et al., X-ray structures, spectroscopic, antimicrobial activity, ESP/HSA and TD/DFT calculations of Bi(III) complex containing imidazole ring, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001909 (Multiwfn was not properly cited!)
8871 Aysha Fatima, Ghazala Khanum, Indresh Verma, et al., Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2032769
8872 Misbah Asif, Hasnain Sajid, Khurshid Ayub, et al., Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots, Polyhedron, 215, 115695 (2022) https://www.sciencedirect.com/science/article/abs/pii/S027753872200047X
8873 Xincheng Zhang, Yanfei Hu, Yuquan Yuan, et al., Structure and electronic properties of neutral and anionic boron clusters doped with two tantalum atoms, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2029964
8874 Steve Scheiner, Sarah Hunter, Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200011
8875 Fubin Pei, Yi Wu, Shasha Feng, et al., Palladium Nanoparticle-Modified Carbon Spheres @ Molybdenum Disulfide Core-Shell Composite for Electrochemically Detecting Quercetin, Chemosensors, 10, 56 (2022) https://www.mdpi.com/2227-9040/10/2/56
8876 J. D. Deephlin Tarika, X. D. Divya Dexlin, A. Rathika, et al., Computational Insights on Charge Transfer and Non-Covalent Interactions of Antibacterial Compound 4-Dimethylaminopyridinium Pyridine-2-Carboxylate Pentahydrate, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022001983
8877 Zouhair Lakbaibi, Adil Jaafar, Abdelmalik EL Aatiaoui, Mohamed Tabyaoui, Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study, Comput. Theor. Chem., 1209, 113628 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2200041X
8878 Ling Zhang, Mohan Chen, Zheng Li, et al., Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4324
8879 Zhen Yu, Hari Krishna Bisoyi, Xu-Man Chen, et al., An Artificial Light-Harvesting System with Controllable Efficiency Enabled by an Annulene-Based Anisotropic Fluid, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202200466
8880 Yan-rong Zhao, Guo-an Zou, Haji Akber Aisa, Guaianolides and unusual 3-oxa-guaianolides from Artemisia macrocephala, Phytochem., 197, 113108 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0031942222000243
8881 Km. Pooja, Aysha Fatima, Arun Sharma, et al., Experimental, Theoretical, Hirschfeld surface, Electronic excitation and Molecular docking studies on fomepizole(4-Methyl-1H-Pyrazole), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002228
8882 Neha Singh, Aysha Fatima, Meenakshi Singh, et al., Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione:A potent anti-cancer agent, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002070
8883 Yueyue Shao, Tian Lu, Minjie Li, Wencong Lu, Theoretical exploration of diverse electron-deficient core and terminal groups in A–DA′D–A type non-fullerene acceptors for organic solar cells, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj04571g/
8884 Numan Yuksel, Ahmet Kose, M. Ferdi Fellah, A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure, Coll. Surf. A, 641, 128510 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722002643
8885 Cheng-Gang Li, Ying-Qi Cui, Hao Tian, et al., Study on structures, electronic, spectral and thermodynamic properties of Lanthanide-doped boron-based MBn− (M=La, Ce, Pr; n=8, 9) clusters, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002393
8886 Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Synthesis of 3,3,3-trifluoropropyne from chlorotrifluoropropene isomers in liquid phase, J. Fluorine Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022113922000045
8887 T. Pooventhiran, Bhavya S. Gangadharappa, Ola A. Abu Ali, et al., Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of Atogepant in water and ammonia, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002094
8888 Nana Ma, Wenyue Guo, Zhu Zhu, Guisheng Zhang, Third-Order Nonlinear Optical Property Contrast as Self-Assembly Recognition for Nanorings⊃C60, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d1nj06079a
8889 Halit Muğlu, Belma Zengin Kurt, Fatih Sönmez, et al., Preparation, antioxidant activity, and theoretical studies on the relationship between antioxidant and electronic properties of bis(thio/carbohydrazone) derivatives, J. Phys. Chem. Solids (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022369722000464
8890 Debayan Mitra, Zack D. Lasner, Guo-Zhu Zhu, et al., Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes, Arxiv (2022) https://arxiv.org/pdf/2202.01685.pdf
8891 Xunfan Liao, Hongqiao Pei, Heng Zhao, et al., The synergistic effects of central core size and end group engineering on performance of narrow bandgap nonfullerene acceptors, Chem. Eng. J., 435, 135020 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722005265
8892 Na Liu, Qingzhong Li, Steve Scheiner, et al., Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay, Chem. Phys., 556, 111470 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422000258
8893 Felipe E. Gallegos, Lorena M. Meneses, Sebastián A. Cuesta, et al., Computational Modeling of the Interaction of Silver Clusters with Carbohydrates, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c04149
8894 Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons
8895 Devin Mark Mulvey, Kenneth D. Jordan, Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons, Elect. Struct. (2022) https://iopscience.iop.org/article/10.1088/2516-1075/ac522a/meta
8896 Jia Deng, Zheng Fang, Yitao Dai, Lizhi Huang, Electrochemical Dechlorination of Trichloroethylene by Manganese Phthalocyanine: Performance and Mechanisms, Strategic Planning for Energy and the Environment, 40, 437 (2021) https://www.journal.riverpublishers.com/index.php/SPEE/article/view/3288
8897 Michael A. K. Weinhart, Synthesis and Reactivity of Donor Stabilized Monomeric Pnictogenylalanes and –Gallanes, PhD dissertation of UNIVERSITY OF REGENSBURG (2022) https://epub.uni-regensburg.de/44879/1/THESIS.pdf
8898 Deepali Ahluwalia, Anil Kumar, Sudhir G. Warkar, et al., Uncovering the geometrical aspects of intramolecular hydrogen bond in meta-benziporphodimethenes through molecular tailoring approach, Comput. Theor. Chem., 1209, 113631 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000445
8899 Yanke Jiang, Qianqian Cao, Yuanqiang Wang, et al., Influence of periodic heteroatom substitution in the aryl rings on optical properties and thermal stability of diarylethene derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002022
8900 Inna N. Kolesnikova, Nikolai A. Chegodaev, Pavel Yu. Sharanov, Igor F. Shishkov, Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001142 (Multiwfn was not properly cited!)
8901 Xinze Wu, Xiaoqian Wang, Yalan Hu, et al., Adsorption mechanism study of multinuclear metal coordination cluster Zn5 for anionic dyes congo red and methyl orange: experiment and molecular simulation, Appl. Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222003269
8902 Faith S. Patrick-Inezi, Wilfred Emori, Hitler Louis, et al., Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach, Healthcare Analytics (2022) https://www.sciencedirect.com/science/article/pii/S2772442522000089
8903 Aleksandar M. Oklješa, Vidak N. Raičević, Dimitar S. Jakimov, Olivera R.Klisurić, Synthesis, structural, computational, and antiproliferative activity studies of new steroidal tetrazole derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002502
8904 Mubashar Ilyas, Ali Raza Ayu, Rao Aqil Shehzad, et al., A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular diseases, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002204
8905 Naveen Masimukku, Dalius Gudeika, Dmytro Yu Volyniuk, et al., Bipolar 1,8-naphthalimides showing high electron mobility and red AIE-active TADF for OLED applications, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d1cp05942d
8906 X. D. Divya Dexlin, J. D. Deephlin Tarika, M. Sethuram, T. Joselin Beaula, Synthesis, Vibrational Depictions, IRI Interpretations and Docking Research on Coordination Metal Complex Diaqua Aspartato Zinc (II) Monohydrate using DFT Approach, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222002240
8907 Mohsen Doust Mohammadi, Hewa Y Abdullah, Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation, Bull. Mater. Sci., 45, 33 (2022) https://link.springer.com/article/10.1007/s12034-021-02611-2
8908 Sihan Sun, Mingzhu Ren, Fusheng Pan, et al., Degradation of potassium alkyl xanthogenate in wet air oxidation: enhancement method, degradation mechanism and structure impact, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722002226
8909 Cong Huang, Zhuang Hao, Ziran Wang, et al., An Ultraflexible and Transparent Graphene-Based Wearable Sensor for Biofluid Biomarkers Detection, Adv. Mater. Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/admt.202101131
8910 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, S. Aayisha, DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2032765
8911 Chen Xing, Wen-Qiang Cui, Yue Zhang, et al., Ultrasound-assisted deep eutectic solvents extraction of glabridin and isoliquiritigenin from Glycyrrhiza glabra: Optimization, extraction mechanism and in vitro bioactivities, Ultrason. Sonochem., 83, 105946 (2022) https://www.sciencedirect.com/science/article/pii/S1350417722000396
8912 Yong Yang, Zhaohong Liu, Qingmin Song, et al., The merger of vinyl-N-triftosylhydrazones and silver catalysis to enable stereoselective vinylcyclopropanation of alkenes, Chem. Catal. (2022) https://www.sciencedirect.com/science/article/pii/S2667109322000379
8913 Xiulan Wu, Chengbin Gong, Xin Jiang, et al., Face-to-face order-packed mode promotes thermally activated delayed fluorescence to achieve stronger aggregation-induced emission, J. Sci.: Adv. Mater. Dev. (2022) https://www.sciencedirect.com/science/article/pii/S2468217922000168
8914 Yu-Qing Liu, Cheng-Gang Song, Gang Ding, et al., High-Performance Functional Fe-MOF for Removing Aflatoxin B1 and Other Organic Pollutants, Adv. Mater. Interf. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.202102480
8915 Shaopu Li, Yong Kang, Polymerization mechanism of polyferric aluminum phosphatic sulfate (PFAPS) and its flocculation effect on simulated dye wastewater, Korean J. Chem. Eng. (2022) https://link.springer.com/article/10.1007/s11814-021-1034-7
8916 Zhaoyang Yin, Wei Huang, Zhiwei Zeng, et al., Reducing the Electron Delocalization of FOX-7 toward a Thermally Stable Explosive as a Hexanitrosilbene (HNS) Replacement, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01411
8917 Long-Jiang Gao, Jia-Wei Lai, Gang Yang, Hai-Yang Liu, Theoretical investigation of Ga-corrole based dyes with different spatial structure for dye-sensitized solar cells, Comput. Theor. Chem., 1209, 113633 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000469
8918 Baili Zhu, Yunpeng Jin, Jingying Chu, et al., Photochromic Characteristics, Photomodulated Luminescence and Ammonia Vapor Sensing Properties of Three D-A Supramolecular Assemblies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002824
8919 Yang Wu, Juan Chen, Huinan Che, et al., Boosting 2e− .. in garland carbon nitride with carbon defects for high-efficient photocatalysis-self-Fenton degradation of 2,4-dichlorophenol, Appl. Catal. B, 307, 121185 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322001254
8920 Iqra Zubair, Rasheed Ahmad Kher, Sahar Javaid Akram, et al., Tuning the optoelectronic properties of Indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT Approach, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001269 (Multiwfn was not properly cited!)
8921 Lingjie Zhang, Zhisheng Ke, Wenzhe Wang, et al., Enhanced removal of multiple metal ions on S-doped graphene-like carbon-supported layered double oxide: Mechanism and DFT study, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622001964 (Multiwfn was not properly cited!)
8922 Qizhou Chen, Wenxiu Liu, Zhicheng Ye, et al., Molecular Dynamics Simulations and Quantitative Calculations on Photo-responsive Behavior of Wormlike Micelles Constructed by Gemini Surfactant 12-3-12·2Br− and Cinnamates with Different Ortho-substituents, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722002308
8923 Anfel Benhassine, Mohamed Imed Chouiter, Mounira Kara Ali, et al., New Cd(II) complex derived from (1-methylimidazol-2-yl)methanol: synthesis, crystal structure, spectroscopic study, DFT and TD-DFT calculations, antimicrobial activity and free-radical scavenging capacity, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002563
8924 Mei Chi, Wu-Lin Xiong, Dong-Zhao Yang, et al., A peroxo-Mo(VI)/Mo(VI)-mediated redox synthesis of quinazolin-4(3H)-ones and their aggregation-induced emission property and mechanism, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4329
8925 Huixue Gong, Shaoze Zhang, Nan Liu, et al., Retarded transport properties of graphene oxide based chiral separation membranes modified with dipeptide, Sep. Purif. Technol., 288, 120642 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622002027
8926 Wei Li, Hechen Wu, Xunlei Ding, Xiaonan Wu, The cycloaddition reaction of ethylene and methane mediated by Ir+ to generate a half-sandwich structure IrHCp+, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722001061
8927 Ziyi Wang , Ruimin Song, Weigen Chen, et al., Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl, Int. J. Mol. Sci., 23, 1958 (2022) https://www.mdpi.com/1422-0067/23/4/1958/htm
8928 Shirin Rahmani, Mengyang Li, Zahra Karimi, Xiang Zhao, Novel modified BODIPY−C60 as photosensitizer in photodynamic therapy, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000457
8929 Atazaz Ahsin, Tabish Jadoon, Khurshid Ayub, M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response, Phys. E (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386947722000340
8930 Chengmin Gui, Guoxuan Li, Ruisong Zhu, et al., Capturing VOCs in the pharmaceutical industry with ionic liquids, Chem. Eng. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S0009250922000884
8931 Nai-Xin Zhang, Congzhi Wang, Qunyan Wu, et al., Highly stable actinide(III) complexes supported by doubly aromatic ligands, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05058c/
8932 Xiu-Guang Yi, Yin-Feng Wang, Huarong Zhang, et al., Can a molecular switch exist in both superalkali electride and superalkalide forms? Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05657c/
8933 Xiumin Liu, Qingyue Li, Conggang Wang, et al., Theoretical study on excited state intramolecular proton transfer mechanism of thiazole complex in different kinds of solvents, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4328
8934 Modhusudan Mondal, Shatarupa Basak, Biplab Rajbanshi, et al., Subsistence of Diverse Interactions of Some Biologically Important Molecules in Aqueous Ionic Liquid Solutions at Various Temperatures by Experimental and Theoretical Investigation, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022002447 (Multiwfn was not properly cited!)
8935 Po Hu, Yuxin Chen, Jinhong Li, et al., Impact of fullerene on the holographic properties of PQ/PMMA photopolymer, Compos. Sci. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S026635382200077X
8936 Jose R. Montero Bastidas, Arzoo Chhabra, Yilong Feng, et al., Steric Shielding Effects Induced by Intramolecular C–H···O Hydrogen Bonding: Remote Borylation Directed by Bpin Groups, ACS Catal. (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c05701
8937 Elham S.Aazam, Renjith Thomas, Solvation dynamics of tetracyclic irbesartan in water and dichloromethane: Insights from local energy decomposition and ab initio molecular dynamics simulations library of the heterocyclic rings, J. Mol. Struct., 352, 118709 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222200246X
8938 Lala Adetia Marlina, Winarto Haryadi, Rathawat Daengngern, Harno Dwi Pranowo, Molecular design of benzo[c][1,2,5]thiadiazole or thieno[3,4-d]pyridazine-based auxiliary acceptors through different anchoring groups in D-π-A-A framework: A DFT/TD-DFT study, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000274
8939 Beata Szefler, Przemysław Czeleń, Stefan Kruszewski, et al., The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group, J. Mol. Graph. Model., 113, 108144 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000237
8940 Xinying Cheng, Qiuyi Ji, Dunyu Sun, et al., A comparative study on adsorption behavior of iodinated X-ray contrast media iohexol and amidotrizoic acid by magnetic-activated carbon, Environ. Sci. Pollut. Res. (2022) https://link.springer.com/article/10.1007/s11356-022-19127-9
8941 S. Sundaram, V. N. Vijayakumar, V. Balasubramanian, S. Balamuralikrishnan, Experimental and computational (DFT) methods: exploration of thermochromisim in homophthalic acid and 4-N-alkyloxybenzoic acid comprised hydrogen bond liquid crystals, Mol. Cryst. Liq. Cryst. (2022) https://www.tandfonline.com/doi/abs/10.1080/15421406.2022.2037305
8942 Arianna C. Ragusa, Andrew J. Peloquin, Colin D. McMillen, William T. Pennington, 2,5-Diiodothiophene: A Versatile Halogen Bonding Synthon for Crystal Engineering, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01466
8943 D. B. França, L. S. Oliveira, F. G. Nunes Filho, et al., The Versatility of Montmorillonite in Water Remediation Using Adsorption: Current Studies and Challenges in Drug Removal, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722002147 (Multiwfn was not properly cited!)
8944 Ya-Nan Yang, Lei Qiao, Zhong-Ming Sun, [Cd(Sn9)2]6− and [Cd(Ni@Sn9)2]6−: Reactivity and coordination chemistry of empty and Ni-centered [Sn9]4− Zintl ions, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722001267
8945 Steve Scheiner, Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10818
8946 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations, Chem. Phys. Lett., 793, 139469 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001361
8947 Xianglong He, Wei Jia, Yanjing Gao, et al., Water-soluble benzoylformic acid photoinitiators for water-based LED-triggered deep-layer photopolymerization, Eur. Polym. J., 167, 111066 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0014305722000702 (Multiwfn was not properly cited!)
8948 Fangwei Li, Jiarui Cao, Zhenhao Wang, et al., Dual aggregation in ground state and ground-excited state induced by high concentrations contributes to chlorophyll stability, Food Chem., 383, 132447 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622004095
8949 Mengdi Guo, Qiuhao Yi, Chaonan Cui, et al., Gas-Phase Synthesis of Metal Olefins: Plasma-Assisted Methane Dehydrogenation and C═C Bond Formation, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10012
8950 Kun Liu, Han Qin, Ming Tian, et al., Towards a comprehensive optimization of dielectric and viscoelastic performance of poly(ethylene-co-methyl acrylate) through chain sequence regulation, Polymer, 243, 124657 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122001446
8951 Rou Wang, Yaqian Wu, Jinglan Wang, et al., Synthesis, structures, and photophysical properties of three-coordinate copper(I) complexes bearing bidentate bis[(2-diphenylphosphino)phenyl]ether (POP) ligand and monodentate substituted-quinoline ligand, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022003155
8952 Xiaomeng Zhao, Xingyu Li, Changjun Liu, et al., The quasi-activity coefficients of non-electrolytes in aqueous solution with organic ions and its application on the phase splitting behaviors prediction for CO2 absorption, Chin. J. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S100495412200057X
8953 Bohui Ren, Yulong Shi, Yunxiang Lu, et al., Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study, Comput. Theor. Chem., 1209, 113636 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000494
8954 AMANOV BAKHODIR SHARIFOVICH, ASHUROV JAMSHID MINGNOROVICH, ESHIMBETOV ALISHER GULUMBAEVICH, et al., HIRSHFELD SURFACE ANALYSIS AND DFT STUDY OF ELECTRONIC STRUCTURE OF ?-(N-BENZOXAZOLINE-2-THION., THEORETICAL & APPLIED SCIENCE (2021) http://www.t-science.org/arxivDOI/2021/12-104/12-104-108.html
8955 Saba Zahid, Alvina Rasool, Ali Raza Ayub, et al., Silver cluster doped graphyne (GY) with outstanding non-linear optical properties, RSC Adv., 12, 5466 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra08117a
8956 Yuan He, Liangjie Wang, Zhan Chen, et al., Novel catalytic ceramic membranes anchored with MnMe oxide and their catalytic ozonation performance towards atrazine degradation, J. Membrane Sci., 648, 120362 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822001090
8957 Qiunan Sun, Xuejiang Wang, Yiyang Liu, et al., Activation of peroxymonosulfate by a floating oxygen vacancies - CuFe2O4 photocatalyst under visible light for efficient degradation of sulfamethazine, Sci. Total Environ., 824, 153630 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0048969722007227 (Multiwfn was not properly cited!)
8958 Junaid Yaqoob, Tariq Mahmood, Khurshid Ayub, et al., Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight, Eur. Phys. J. Plus, 137, 233 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02418-y
8959 Jinmei Lei, Yaqi Hou, Huimeng Wang, et al., Carbon Dioxide Chemically Responsive Switchable Gas Valves with Protonation-Induced Liquid Gating Self-Adaptive Systems, Angew. Chem. Int. Ed. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202201109
8960 Mohammad Ramezanitaghartapeh, Andreas J.Achazi, Alireza Soltani, et al., Sustainable cyanide-C60 fullerene cathode to suppress the lithium polysulfides in a lithium-sulfur battery, Sust. Mater. Technol., 32, e00403 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2214993722000173
8961 Lulu Li, Yadong Liu, Bing Yan, Spectroscopy and laser cooling of SiBr+: A computational perspective, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522001901
8962 Bin Yang, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu, Structural Evolution and Bonding Properties of Cr2Sin– (n = 1–12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10810
8963 Meng Lei, Shengsheng Fan, Yifan Yu, et al., NASICON-based solid state Li-Fe-F conversion batteries enabled by multi-interface-compatible sericin protein buffer layer, Energy Storage Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722001088
8964 Lei Zhang, Shuang-Long Wangb, Yunshu Tan, et al., Hydrogen-bonding and “π-π” interaction promoted solution-processable mixed matrix membranes for aromatic amines detection, J. Hazard. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422002783
8965 Yufei Ma, Yulian Tao, Hanyang Qu, et al., Exploration of plant-derived natural polyphenols toward COVID-19 main protease inhibitors: DFT, molecular docking approach, and molecular dynamics simulations, RSC Adv., 12, 5357 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra07364h
8966 Maximilian Roca Jungfer, Ernesto Schulz Lang, Ulrich Abram, Solvents and Ligands Matter: Structurally Variable Palladium and Nickel Clusters Assembled by Tridentate Selenium- and Tellurium-Containing Schiff Bases, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00076
8967 Saiqin Meng, Xiaolong Fu, Liping Jiang, et al., Theoretical Calculations and Experiments on the Thermal Properties of Fluorinated Graphene and Its Effects on the Thermal Decomposition of Nitrate Esters, Nanomaterials, 12, 621 (2022) https://www.mdpi.com/2079-4991/12/4/621
8968 Taranenko Pavel Alexandrovich, Afrasyab Khan, Molecular insights into the encapsulation of fluorouracil molecule inside the single-walled carbon nanotubes, Diam. Relat. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925963522000826
8969 Haijie Zhang, Wei Wang, Hong Li, et al., A theoretical study on the formation mechanism of carboxylic sulfuric anhydride and its potential role in new particle formation, RSC Adv., 12, 5501 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00226d
8970 Wanxiang Zhang, Yasen Dai, Jiafu Xing, et al., Molecular mechanism and extraction performance evaluation of diethylene glycol-based DES for extraction desulfurization process of fuel oil, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003221
8971 Zhongxun Tian, Bin Chen, Xihe Qiu, et al., Study of quantum chemistry calculation simulation for the effect of electric field on the kerogen molecular decomposition, Fuel, 318, 123584 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122004495
8972 B. Arjun Kumar, V. Vetrivelan, G. Ramalingam, et al., Computational studies and experimental fabrication of DSSC device assembly on 2D-layered TiO2 and MoS2@TiO2 nanomaterials, Phys. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921452622001090
8973 Swapan Sinha, Subhra Das, Gourisankar Roymahapatra, Santanab Giri, Imidazolium based superalkalis as building block for Lewis base, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000524
8974 Wei-Jie Liu, Eilhann Kwon, Nguyen Nhat Huy, et al., Facilely-prepared sulfide-doped Co3O4 nanocomposite as a boosted catalyst for activating Oxone to degrade a sunscreen agent, J. Taiwan Inst. Chem. Eng., 133, 104253 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1876107022000529
8975 Hang Xu, Jun Ma, Mingmei Dinga, Zongli Xie, Mechanistic insights into the removal of PFOA by 2D MXene/CNT membrane with the influence of Ca2+ and humic acid, Desalination, 529, 115643 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0011916422000984
8976 Ahmet Kose, Numan Yuksel, M. Ferdi Fellah, Hydrogen adsorption on Ni doped carbon nanocone, Diam. Relat. Mater., 124, 108921 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925963522001030
8977 Yanshu Shi, Jiachen Liang, Binod Babu Shrestha, et al., Enhancing the CO2 Plasticization Resistance of Thin Polymeric Membranes by Designing Metal-polymer Complexes, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622002593
8978 Meysam Madahi, Dadkhoda Ghazanfari, Sayed Ali Ahmadi, Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes, J. Chem., 2022, 4842630 (2022) https://www.hindawi.com/journals/jchem/2022/4842630/
8979 Renato Veríssimo de Oliveira, Lucas Lima Bezerra, Natália Gomes Sousa, et al., Analysis of the behavior of Sn2+ and In3+ ions in DES and in water: a theoretical approach, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003117
8980 Jun Li, Mingwei Cui, Huan Yang, et al., Ligand-field regulated superalkali behavior of the aluminum-based clusters with distinct shell occupancy, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S100184172200153X
8981 Wenchao Ji, Xiuhua Xiao, Feiyue Li, et al., Theoretical insight into mercury species adsorption on graphene-based Pt single-atom catalysts, RSC Adv., 12, 5797 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra08891b
8982 Sahar Salmanzadeh Otaghsaraei, Mohammad Kazemeini, Saeed Hasannia, Ali Ekramipooya, Deep oxidative desulfurization via rGO-immobilized tin oxide nanocatalyst: Experimental and theoretical perspectives, Adv. Powder Technol., 33, 103499 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921883122000772
8983 Yi Wang, Shujuan Liu, Huanhuan Gao, et al., Synergistic halogenation of backbone and end group for high-performance non-fused acceptors based organic solar cells, Dyes Pigments, 200, 110178 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822001000
8984 Xiaojing Chen, Xixi Huang, Shiliang Chen, et al., Alkali hydrolysis and Lewis acids assisted enhancement based highly sensitive and quantitative detection of malathion in tea using SERS and multivariate analysis, Sens. Actuat. B, 359, 131584 (2022) https://www.sciencedirect.com/science/article/abs/pii/S092540052200226X
8985 Qingwei Gao, Jing Ding, Guanshu Zhao, et al., Exploring the synergism of sunlight and electrooxidation on persulfate activation for efficient degradation of bisphenol S: Performance, Pathway, and Mechanism, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722008221
8986 Theanchai Wiwasuku, Adulvit Chuaephon, Upeksha Habarakada, et al., A Water-Stable Lanthanide-Based MOF as a Highly Sensitive Sensor for the Selective Detection of Paraquat in Agricultural Products, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c07966
8987 Bhupendra P. Mali, Soumya Ranjan Dash, Anupam Biswas, et al., Polymorphs of Green Fluorescence Protein Chromophore Analogue: Fluorescence Switching with Thermal Stimuli, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01459
8988 Xinlei Yu, Tong Jin, Kun Wang, et al., Benchmark studies on the large errors of calculated binding energies in metallophilic interactions, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0085213 (Multiwfn was not properly cited!)
8989 Yuanyuan Wang, Liping Wang, Feng Zhang, et al., Structure Analysis and Insight into Hydrogen Bond and van der Waals Interactions of Etoricoxib Cocrystals and Cocrystal Solvate, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022003386
8990 Zhennan Zhao, Yuchao Liu, Lei Hua, et al., Activating Energy Transfer Tunnels by Tuning Local Electronegativity of Conjugated Polymeric Backbone for High-Efficiency OLEDs with Low Efficiency Roll-Off, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202200018
8991 Zhou Lu, Alfredo Burini, Roy N. McDougald, et al., Soft Metal Cations Trigger Sandwich-Cluster Luminescence of a New Au(I)-Vinylimidazolate Cyclic Trinuclear Complex, Eur. J. Inorg. Chem. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/ejic.202101056
8992 Xiaofan Li, Guochun Lv, Ning Wang, et al., Theoretical insights into the transformation mechanism and eco-toxicity effects of 5-fluorouracil by O3 and ·OH in waters, Process Saf. Environ. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0957582022001707
8993 N. Elangovan, R. Sangeetha, S. Sowrirajan, et al., Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound, Anal. Chem. Lett. (2022) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1933588
8994 Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Elfi Kraka, LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis, J. Chem. Theory Comput. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c01269
8995 Tulsi R.Patel, Bishwajit Ganguly, Exploring the metal-free catalytic reduction of CO2 to methanol with saturated adamantane scaffolds of phosphine-borane frustrated Lewis pair: A DFT study, J. Mol. Graph. Model., 113, 108150 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000298 (Multiwfn was not properly cited!)
8996 Yite Li, Junli Zhou, Yuannan Chen, et al., Near-Infrared Light-Boosted Photodynamic-Immunotherapy based on sulfonated Metal-Organic framework nanospindle, Chem. Eng. J., 437, 135370 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722008737
8997 Yinhao Dai, Chengdu Qi, Hui Cao, et al., Enhanced degradation of sulfamethoxazole by microwave-activated peracetic acid under alkaline condition: Influencing factors and mechanism, Sep. Purif. Technol., 288, 120716 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622002763 (Multiwfn was not properly cited!)
8998 Nosrat Madadi Mahani, Fatemeh Mostaghni, Homa Shafiekhani, GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY, Quim. Nova (2022) http://dx.doi.org/10.21577/0100-4042.20170865
8999 Yuanchao Li, Yanling Xu, Xin Li, The sensing mechanism of HCHO gas sensor based on transition metal doped graphene: Insights from DFT study, Sens. Actuat. A, 338, 113460 (2022) https://www.sciencedirect.com/science/article/abs/pii/S092442472200098X
9000 Merzouk Saidj, Ahmed Djafri, Rachida Rahmani, et al., Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2039238
9001 Hang Yin, Bo Li, Xin Zhao, et al., Restriction of intramolecular torsion induces abnormal blue-shifted fluorescence in the aggregate state, Dyes Pigments, 201, 110192 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822001140
9002 Fengxiao Hou, Xuesen Kou, Yongzhen Wang, Yanhui Li, Diffusion transport characteristic of carbon monoxide within calcium sulfate slit in chemical looping hydrogen production: Molecular dynamics simulation, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922004542
9003 Driss Fadili, Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, et al., Effects of auxiliary electron-withdrawing moieties on the photovoltaic properties of D-π-A’-π-A phosphonic acid-based DSSCs, Comput. Theor. Chem., 1210, 113645 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000585
9004 Jacob George, Johanan Christian Prasana, S. Muthu, et al., Evaluation of Vibrational, Electronic, Topology, Reactivity, Bioactivity, Bioavailability and Blood-Brain Barrier Score of 1-(2,6-dimethylphenoxy)propan-2-amine-A DFT, Spectro-scopic and Molecular Docking Approach, Anal. Chem. Lett. (2022) https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1977179
9005 Qihui Wang, Dongya Li, Zeyu Guan, et al., Tuning the Surface Electronic State by the introduction of Mn on Fe2O3 to boost the Activity of Peroxymonosulfate, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138358662200185X
9006 Peng-Chao Shi, Duan-Hui Si, Ming-Shui Yao, et al., Spiral effect of helical carbon nanorods boosting electrocatalysis of oxygen reduction reaction, Sci. China Mater. (2022) https://link.springer.com/article/10.1007/s40843-021-1919-5
9007 Lamya H. Al-Wahaibi, Mohnad Abdalla, Y. Sheena Mary, et al., Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent, Poly. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2039233
9008 Yan Liang, Hui Rong, Ling Liu, et al., Gas-phase catalytic hydration of I2O5 in the polluted coastal regions: Reaction mechanisms and atmospheric implications, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074221004009
9009 Yanhang Xiong, Tao Ge, Liang Xu, et al., A fundamental study on selective extraction of Li+ with dibenzo-14-crown-4 ether: Toward new technology development for lithium recovery from brines, J. Environ. Manage., 310, 114705 (2022) https://www.sciencedirect.com/science/article/pii/S030147972200278X
9010 Zhaomin Yang, Narcisse T. Tsona, Christian George, Lin Du, Nitrogen-Containing Compounds Enhance Light Absorption of Aromatic-Derived Brown Carbon, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c08794
9011 J. P. A. Souza, L. Benatto, G. Candiotto, et al., Binding Energy of Triplet Excitons in Nonfullerene Acceptors: The Effects of Fluorination and Chlorination, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10607
9012 Ranran Pei, Jingli Lou, Ganggang Li, et al., Modulating LUMO Extension of Spiro-junction TADF Emitters for Efficient OLEDs with Relieved Efficiency Roll-Off, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722007276
9013 Leilei Zhang, Yue Xu, Boxuan Lou, et al., Effect of Additives on Preferential Crystallization for the Chiral Resolution of Citrulline: Experimental, Statistical, and Molecular Dynamics Simulation Studies, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01468
9014 Dhrubajyoti Majumdar, A. Frontera, Rosa M. Gomila, et al., Synthesis, spectroscopic findings and crystal engineering of Pb(II)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation, RSC Adv., 12, 6352 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d1ra09346k
9015 Siwei Song, Yi Wang, Fang Chen, et al., Machine learning-assisted high-throughput virtual screening for on-demand customization of advanced energetic materials, Engineering (2022) https://www.sciencedirect.com/science/article/pii/S209580992200073X
9016 Yuanyuan Sun, Ying Li, Xiaoyan Li, Yanli Zeng, Mechanism and Impact of Mono/bis(iodoimidazolium) Halogen-Bond Donor Catalysts on Michael Addition of Indole with Trans-crotonophenone: DFT Investigations, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp00075j
9017 Gang Li, Xinyu Gao, Guifang Qin, et al., Purification of biflavonoids from Selaginelladoe derleinii Hieron by special covalent organic polymers material, J. Chromatogr. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021967322001182
9018 Bekmurod Khurramovich Alimnazarov, Jamshid Mengnorovich Ashurov, Alisher Gulumbaevich Eshimbetov, et al., ELECTRONIC STRUCTURE OF DIAQUABIS(P-CHLOROPHENOXYACETATO) COPPER(II) COMPLEX BY DFT METHOD, ISJ Theoretical & Applied Science, 10, 964 (2021) http://www.t-science.org/arxivDOI/2021/10-102/10-102-109.html
9019 Q.H. Zhang, Z.N. Jiang, Y.Y. Li, et al., In-depth insight into the inhibition mechanism of the modified and combined amino acids corrosion inhibitors: “intramolecular synergism” vs. “intermolecular synergism”, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722009421
9020 Jia Deng, Feng Wu, Shuxian Gao, et al., Self-activated Ni(OH)2 Cathode for Complete Electrochemical Reduction of Trichloroethylene to Ethane in Low-conductivity Groundwater, Appl. Catal. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322001989
9021 Zhou Lan, Yangcheng Lu, How the substrate affects amination reaction kinetics of nitrochlorobenzene, React. Chem. Eng. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/re/d1re00534k/
9022 Jair Gaviria, Silvia Quijano, Jairo Quijano, PABLO RUIZ, Computational Study of the Relative Stability of Some Glass-Ionomer Cement-Forming Molecules, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1350932/v1
9023 Xiaoyao Wang, Benbing Shi, Hao Yang, et al., Assembling covalent organic framework membranes with superior ion exchange capacity, Nat. Commun., 13, 1020 (2022) https://www.nature.com/articles/s41467-022-28643-8
9024 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene, Poly. Aromat. Comp. (2022) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2041678
9025 Wei-Xing Chen, Nikolay V. Tkachenko, Alvaro Muñoz-Castro, et al., Ruthenium-mediated assembly and enhanced stability of heterometallic polystannides [Ru2Sn19]4‒ and [Ru2Sn20]6‒, Nano Res. (2022) http://www.thenanoresearch.com/upload/justPDF/4178.pdf
9026 Pedro Simão Sousa Mendonça, Jeziel Rodrigues dos Santos, Osmair Vital de Oliveira, et al., Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/full/10.1080/07391102.2022.2045220
9027 Faiza Ahsan, Muhammad Yar, Adnan Gulzar, Khurshid Ayub, Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study, J. Nanostruct. Chem. (2022) https://link.springer.com/article/10.1007/s40097-022-00474-5
9028 Lei Xing, Meng Li, Tieyue Qi, et al., Construction of Confined Bifunctional 2D Material for Efficient Sulfur Resource Recovery and Hg2+ Adsorption in Desulfurization, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c00377
9029 Ying Liu, Yuxin Bao, Yanyan Zhou, et al., o-Nitroacetanilide Solubility in Several Aqueous Solutions and Its Mathematical Correlation, J. Chem. Eng. Data (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jced.1c00988
9030 Danhong Wang, Xueli Wang, Yanrong Jiang, et al., Excited State Dynamics of Methylated Guanosine Derivatives Revealed by Femtosecond Time-resolved Spectroscopy, Photochem. Photobiol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1111/php.13612
9031 Wei Zhao, Zhihao Liu, Yanan Zhao, et al., Multivariate Linear Regression Models to Predict Monomer Poisoning Effect in Ethylene/Polar Monomer Copolymerization Catalyzed by Late Transition Metals, Inorganics, 10, 26 (2022) https://www.mdpi.com/2304-6740/10/2/26/htm
9032 K. P. Manoj, N. Elangovan, S. Chandrasekar, Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di(p-methyl benzyl)(dibromo)(1,10-phenanthroline) tin(IV) complex, Inorg. Chem. Commun., 139, 109324 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387700322001320
9033 Esra Şahin Akdeniz, Cenk Selçuki, Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling, J. Mol. Model., 28, 69 (2022) https://link.springer.com/article/10.1007/s00894-022-05031-z
9034 Zhimin Guo, Nan Li, Shixiang Zuo, et al., Construction of a novel metal–organic framework adenine-UiO-66 piezocatalyst for efficient diclofenac removal, Sep. Purif. Technol., 289, 120743 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622003033
9035 Fang Chen, Tao Zhou, Lijie Li, et al., Morphology prediction of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model, Chin. J. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1004954122000775
9036 Komal Desai, Swapnil Dharaskar, Jalaja Pandya, et al., Trihexyl tetradecyl phosphonium bromide as an effective catalyst/extractant in ultrasound-assisted extractive/oxidative desulfurization, Environ. Sci. Pollut. Res. (2022) https://link.springer.com/article/10.1007/s11356-022-19310-y
9037 Xiaonan Kan, Chenyu Wu, Liping Wen, Lei Jiang, Biomimetic Nanochannels: From Fabrication Principles to Theoretical Insights, Small Methods (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/smtd.202101255
9038 Jie Ma, Yan Qiu, Junying Zhao, et al., Effect of Agricultural Organic Inputs on Nanoplastics Transport in Saturated Goethite-Coated Porous Media: Particle Size Selectivity and Role of Dissolved Organic Matter, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c07574
9039 Yuntao Zhang, GAS-PHASE ACID-BASE PROPERTIES AND CONFORMATIONS OF OLIGOPEPTIDES THROUGH MASS SPECTROMETRY AND OLIGOPEPTIDES THROUGH MASS SPECTROMETRY AND COMPUTATIONAL STUDIES COMPUTATIONAL STUDIES, Dissertation of University of the Pacific (2022) https://scholarlycommons.pacific.edu/cgi/viewcontent.cgi?article=4785&context=uop_etds
9040 Wenhui Sun, Naichuan Yu, Jianxin Chen, et al., Heterogeneous Ti/PbO2-electro-Fenton degradation of aromatic methane dyes using industrial pyrite waste slag as catalyst, Environ. Sci. Pollut. Res. (2022) https://link.springer.com/article/10.1007/s11356-022-19372-y
9041 9041 Abdolhakim Pangh, Mehdi D.Esrafili, Morteza Rafee Nejad, A DFT investigation of CO and NO adsorption on Cu5Sc and Cu6Sc+ metallic clusters, Comput. Theor. Chem., 1210, 113657 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000706
9042 Linta Mary Jose, Susmita De, Electronic Structure and Bonding in N-hetero Cyclic Carbene Stabilized Naked Group 16 Atoms – In-plane Hyperconjugation and Bond Polarity, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000743
9043 Jie Yang, Xun Wu, Quan-Song Li, Ze-Sheng Li, Boron-based non-fullerene small molecule acceptors via nitrogen substitution: a theoretical study, Mater. Adv. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/MA/D1MA01010G
9044 Cheng-bin Fu, Jing-jie Qu, Xue-fang Yu, et al., Triple proton transfer after water rearrangement in (2,6-aza)Ind·(H2O)2, J. Mol. Liq., 353, 118847 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003841
9045 Jinxin Zou, Yao Chen, Wei Feng, Mechanism of DOPA Radical Generation and Transfer in Metal-Free Class Ie Ribonucleotide Reductase Based on Density Functional Theory, Comput. Struct. Biotechnol. J. (2022) https://www.sciencedirect.com/science/article/pii/S2001037022000678
9046 Bishwajit Boruah, Bulumoni Kalita, Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study, Arxiv (2022) https://arxiv.org/pdf/2202.12551.pdf
9047 Ning Li, Zhiqian Sun, Yunhui Pang, et al., Microscopic mechanism for electrocoalescence of water droplets in water-in-oil emulsions containing surfactant: A molecular dynamics study, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622003161
9048 Ramachandran Rajamanickam, Rani Mannangatty, Jayanthi Sampathkumar, et al., Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S0022286022004203
9049 Steven M. Maley, Robert Steagall, Graham R. Lief, et al., Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions, Organometallics (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00670
9050 Yong-Qi Ding, Zhi-Ying Chen, et al., Lithium-Assisted Dinitrogen Reduction Mediated by Nb2LiNO1–4– Cluster Anions: Electron Donors or Structural Units, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10868
9051 M. V. Bykov, Z. D. Abramov, M. V. Pakhomova, et al., STRUCTURE AND CATALYTIC PROPERTIES OF PALLADIUM(II) (ACETYLACETONATO- κ2O,O′)BIS(TRIS(DIETHYLAMINO)PHOSPHINE) TETRAFLUOROBORATE, J. Struct. Chem., 63, 125 (2022) https://link.springer.com/article/10.1134/S0022476622010139
9052 Runlong Hao, Zhao Ma, Zefeng Zeng, et al., Removal and Recovery of Gaseous Elemental Mercury Using a Cl-Doped Protonated Polypyrrole@MWCNTs Composite Membrane, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.1c07594
9053 Tingting Zhang, Shiying Yang, Baoxi Zhang, et al., Insights Into the Properties of Amygdalin Solvatomorphs: X-ray Structures, Intermolecular Interactions, and Transformations, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c07314
9054 Hao Liu, Yan Fu, Ben Zhong Tang, Zujin Zhao, All-fluorescence white organic light-emitting diodes with record-beating power efficiencies over 130 lm W‒1 and small roll-offs, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/6219cfac011b584e97b5498d (Multiwfn was not properly cited!)
9055 Ankur Kumar Gupta, Krishnan Raghavachari, Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions, J. Chem. Theory Comput. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00504
9056 Victor I. Krinichnyi, Evgeniya I. Yudanova, Nikolay N. Denisov, Light-Induced EPR Study of Polymorphic Acene-Stipulated Transition in P3DDT:PC61BM Composite, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c10407
9057 Luis Leyva-Parra, Diego Inostroza, Osvaldo Yañez, et al., Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters, Atoms, 10, 27 (2022) https://www.mdpi.com/2218-2004/10/1/27/htm
9058 Haifei Tang, Meiqing Wu, Dan Chen, Si Chen, Prediction of Active Reaction Sites of Arbidol Molecule Based on Density Functional Theory, Strait Pharmaceutical J., 33, 102 (2021) https://www.cnki.com.cn/Article/CJFDTotal-HAIX202112031.htm
9059 Liangliang Wang, Toxicity Prediction of Organophosphates and Molecular Simulation of Their Interaction Mechanisms with AChE, Dissertation of Academy of Military Sciences (2021) https://cdmd.cnki.com.cn/Article/CDMD-90101-1021888454.htm
9060 Huiting He, Min Zheng, Qiang Liu, et al., Hydroxyl-assisted selective epoxidation of perillyl alcohol with hydrogen peroxide by vanadium-substituted phosphotungstic acid hinged on imidazolyl activated carbon, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00040g/
9061 Muhammad Imran Khan, Javed Iqbal, Sahar Javaid Akram, et al., End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000419
9062 Debashis Bandyopadhyay, Soham Chatterjee, Ravi Trivedi, Kapil Dhaka, Insights into catalytic behavior of TiMgn (n=1–12) nanoclusters in hydrogen storage and dissociation process: A DFT investigation, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922007030
9063 Shuang Liu, Jiayuan Zhang, Chunmei Liu, et al., Three-coordinated mononuclear Cu(I) complexes with crystallization-enhanced thermally activated delayed fluorescence characteristics, Polyhedron, 218, 115761 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722001139
9064 Steve Scheiner, Search for an exothermic halogen bond between anions, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05628j
9065 T. Pooventhiran, Renjith Thomas, Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, J. Mol. Liq., 354, 118856 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222003944
9066 Peng-Bo Jin, Ke-Xin Yu, Qian-Cheng Luo, Tetraanionic arachno-Carboranyl Ligand Imparts Strong Axiality to Terbium(III) Single-Molecule Magnets, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/621d00ecdaa4fb36e37aae84
9067 Zhengqing Zhang, Xiaohao Cao, Chenxu Geng, et al., Machine learning aided high-throughput prediction of ionic liquid@MOF composites for membrane-based CO2 capture, J. Membrane Sci., 650, 120399 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822001454
9068 Elias M. Neeman, Noureddin Osseiran, Thérèse R. Huet, The conformational landscape of myrtenol: the structure of the hydroxymethyl group and its robustness upon hydration, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0084562
9069 Km Akanksha Dubey, Marcelo F Ciappina, Resonance signatures in DCS and spin polarization for positron scattering with C60 and rare gas endohedrals, J. Phys. B (2022) https://iopscience.iop.org/article/10.1088/1361-6455/ac59c9/meta
9070 Brady S. Zanella, S. Bart Jones, Hee-Seung Lee, Robert D. Hancock, Evidence for Participation of 4f and 5d Orbitals in Lanthanide Metal–Ligand Bonding and That Y(III) Has Less of This Complex-Stabilizing Ability. A Thermodynamic, Spectroscopic, and DFT Study of Their Complexation by the Nitrogen Donor Ligand TPEN, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03443
9071 Sichen Liu, Yi Huang, Chuanlu Deng, Temperature Characteristics of Er-Doped Fiber Magnetic Field Sensor Based on Magneto-Refractive Effect, Chinese Journal of Lasers, 49, 0910002-1 (2021) http://www.opticsjournal.net/M/Articles/OJ3f5e21afcf98eebf/FullText (Multiwfn was not properly cited!)
9072 Shuning Qin, Haodong Fan, Li Jia, et al., Molecular Structure Analysis and Mercury Adsorption Mechanism of Iron-Based Modified Biochar, Energy Fuels (2022) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.1c03832
9073 Ran Hong, Hui Xu, Qingyun Zhang, Applying Electron Spin Density Visualization to Teaching Free Radical Related Reaction in Environmental Chemistry Course, Univ. Chem. (2022) http://www.dxhx.pku.edu.cn/EN/abstract/abstract36805.shtml
9074 Xi-Ming Luo, Chun-Hua Gong, Fangfang Pan, et al., Small symmetry-breaking triggering large chiroptical responses of Ag70 nanoclusters, Nat. Commun., 13, 1177 (2022) https://www.nature.com/articles/s41467-022-28893-6
9075 P. Akhileshwari, K. Sharanya, M. A. Sridhar, Crystal Structure Characterization, Hirshfeld Surface Analysis, and Non-covalent Interactions of 2,5-Bis(4-chlorophenyl)-1,3,4-Oxadiazole, J. Chem. Crystallogr. (2022) https://link.springer.com/article/10.1007/s10870-022-00930-8
9076 Victoria M. Bassey, Chioma G. Apebende, Precious S. Idante, et al., Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT Methods, J. Fluoresc. (2022) https://link.springer.com/article/10.1007/s10895-022-02903-8
9077 Junyuan Liu, Yunhui Zhu, Taiju Tsuboi, et al., Toward a BT.2020 green emitter through a combined multiple resonance effect and multi-lock strategy, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1357408/v1
9078 Lina Hao, Xuqin Liu, Diandian Zhai, et al., Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine, J. Mol. Model., 28, 79 (2022) https://link.springer.com/article/10.1007/s00894-022-05066-2
9079 Xiaoshuo Liu, Yang Bai, Shengyi Chen, et al., A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure, J. Mol. Model., 28, 80 (2022) https://link.springer.com/article/10.1007/s00894-022-05046-6
9080 Xupu Wu, Dasen Ren, Model of B9N9 Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity, Molecules, 27, 1714 (2022) https://www.mdpi.com/1420-3049/27/5/1714/htm
9081 Junlin Zhang, Research on extraction method of terahertz spectral information based on quantum chemistry, Msc dissertation of Inner Mongolia University of Science & Technology (2022) https://cdmd.cnki.com.cn/Article/CDMD-11973-1021714531.htm
9082 J. Geethapriya, A. Shanthidevi, M. Arivazhagan, et al., Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide, J. Indian Chem. Soc., 99, 100418 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222000802
9083 Qingzhu Zeng, Xunyu Chen, Abdul Rahman, et al., Modifiable Double donor based on Bis(N-Ethyl-N-hydroxyethyl)aniline for Organic optical nonlinear Chromophores, Mater. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qm/d1qm01577j/ (Multiwfn was not properly cited!)
9084 Ayesha Tajammal, Muhammad Ans, Rana Farhat Mehmood, et al., Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells, Comput. Theor. Chem., 1211, 113666 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000792
9085 Tianpeng You, Xuzhu Dong, Wenjun Zhou, et al., Research and Analysis of Insulating Gas in Unified Test Conditions, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05760 (Multiwfn was not properly cited!)
9086 Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai, Ternary 14-electron XB2Be2 (X = Si, Ge, Sn, Pb) clusters: a planar tetracoordinate silicon (ptSi) system and its ptGe/Sn/Pb congeners, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05226h/
9087 Kun Wei, Hitler Louis, Wilfred Emori, et al., Antispasmodic activity of carnosic acid extracted from Rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022004689
9088 VS Anithaa, Rahul Suresh, Artem V.Kuklin, S Vijayakumar, Adsorption of Volatile Organic Compounds on Pristine and Defected Nanographene, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000779
9089 Lusheng Liang, Qiu Xiong, Zilong Zhang, et al., Passivating Defects via 4-Cyanobenzenaminium Iodide Enables 22.44% Efficiency Perovskite Solar Cells, Electrochim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013468622003449
9090 Jalaja B. Pandya, Satyam M. Shinde, Prafulla K. Jha, Theoretical study on the interaction of flutamide anticancer drug with cucurbit[n]uril (n = 5–8) as a drug delivery system, Int. J. Quantum Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26899
9091 Reza Ghiasi, Zohreh Khanjari, Bita Mohtat, Computational Investigation of Chemisorption of Thiophosgene on Co@B8−, Russ. J. Phys. Chem. A, 96, 267 (2022) https://link.springer.com/article/10.1134/S0036024422020224
9092 Wen-Zhen Li, Hao Chen, Meng-Na Shen, et al., Chaotropic Effect Stabilized Radical-Containing Supramolecular Organic Frameworks for Photothermal Therapy, Small (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202108055
9093 A. J. Barclay, A. R. W. McKellar, A. Pietropolli Charmet, N. Moazzen-Ahmadi, Weakly-bound clusters of atmospheric molecules: infrared spectra and structural calculations of (CO2)n–(CO)m–(N2)p, (n,m,p) = (2,1,0), (2,0,1), (1,2,0), (1,0,2), (1,1,1), (1,3,0), (1,0,3), (1,2,1), (1,1,2), Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00263a/
9094 Ibon Alkorta, Anthony Legon, A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00779g/
9095 Shanawer Niaz, Oǧuz Gülseren, Safdar Hussain, et al., Theoretical study of germanium nanoclusters: significance of surface passivation, Eur. Phys. J. Plus, 137, 316 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02502-3
9096 Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, et al., Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D? ChemRxiv (2022)
https://chemrxiv.org/engage/chemrxiv/article-details/62233ba97c13f44d5d67ec81
9097 Chunying Chen, Qijie Mo, Jia Fu, et al., PtCu@Ir-PCN-222: Synergistic Catalysis of Bimetallic PtCu Nanowires in Hydrosilane-Concentrated Interspaces of an Iridium(III)–Porphyrin-Based Metal–Organic Framework, ACS Catal., 12, 3604 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c05922
9098 Amit Beer, Ran Damari, Yun Chen, Sharly Fleischer, Molecular Orientation-Induced Second Harmonic Generation: deciphering different contributions apart, Arxiv (2022) https://arxiv.org/ftp/arxiv/papers/2203/2203.03467.pdf
9099 Cuimin Huang, Zhen Liu, Boping Liu, et al., Computational Insights into the Multisite Nature of the Phillips CrOx/SiO2 Catalyst for Ethylene Polymerization: The Perspective of Chromasiloxane Ring Size and F Modification, ACS Catal. 12, 3589 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.1c04998
9100 Graziela N. Radael, Vinicius Martinelli, Rodrigo M. Pontes, The ethanol–metal interaction in bimetallic clusters of Pt and Rh, Theor. Chem. Acc, 141, 13 (2022) https://link.springer.com/article/10.1007/s00214-022-02877-7
9101 Paulo de Tarso Ferreira Sales, Katia Maria de Souza, Alyne Gonçalves Bezerra, et al., How Sodiation Influences the Sucralose Behavior under Electrospray Ionization Mass Spectrometry, Braz. J. Anal. Chem. (2022) http://dx.doi.org/10.30744/brjac.2179-3425.TN-99-2021
9102 Luís Pinto da Silva, Joaquim C. G. Esteves da Silva, Rationalizing the Role of Electron/Charge Transfer in the Intramolecular Chemiexcitation of Dioxetanone-Based Chemi-/Bioluminescent Systems, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022001332
9103 E. García-Hernández, A. Flores-López, M. A. García-Contreras, et al., Theoretical analysis of the uptake of CO, CO2, and NfO2 on pristine and BN-doped carbon nanocones, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422001981
9104 Akaninyene D. Udoikono, Hitler Louis, Ededet A.Eno, et al., Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies, J. Photochem. Photobiol. (2022) https://www.sciencedirect.com/science/article/pii/S2666469022000094 (Multiwfn was not properly cited!)
9105 Feiyang Yin, Hua Fang, Unveiling the Effects of Atomic Electronegativity on the ESIPT Mechanism and Luminescence property of New Coumarin Benzothiazole Fluorophore: A TD-DFT Exploration, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522002670
9106 Mengqi Wang, Zibo Wu, Feixiang Ji, et al., Ultrafast nonadiabatic mechanism of plant sunscreens biflavonoids with two excited-state intramolecular proton transfer structures, J. Lumin., 246, 118816 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322000916
9107 Fang Yan, Tonghua Liu, Junlin Zhang, Formation Mechanism of Terahertz Absorption Peaks of Carbohydrate Isomers, Acta Optica Sinica, 42, 0530001 (2022) https://www.opticsjournal.net/Articles/OJ13d6bd5d1328c117/FullText
9108 Uroosa Sohail, Faizan Ullah, Tariq Mahmood, Khurshid Ayub, Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight, Mater. Sci. Semicond. Proc., 144, 106620 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800122001639
9109 Muhammad Umar Saeed, Javed Iqbal, Rana Farhat Mehmood, et al., End-capped modification of Y-Shaped dithienothiophen[3,2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar cells by using DFT approach, Surf. Interf. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022001560
9110 Sergey V. Baykov, Artem V. Semenov, Sofia I. Presnukhina, et al., Hydrogen vs. halogen bonding in crystals of 2,5-dibromothiophene-3-carboxylic acid derivatives, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022004586
9111 Shuai Guo, Dandan Xu, Xin Guo, et al., Theoretical modeling of hydrochar precursor formation during the hydrothermal carbonization of sewage sludge, Fuel. Proc. Technol., 231, 107212 (2022) https://www.sciencedirect.com/science/article/pii/S0378382022000522
9112 Qi Xue, Fuqiang Bi, Yifen Luo, et al., Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances, RSC Adv., 12, 7712 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00215a
9113 Wen-Li Xie, Chuan-Lu Yang, Hydrogen Generation from Water Splitting by 3H2O + Pd13 → 3H2 + Pd13O3 Reaction, Particle (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ppsc.202200010
9114 Matheus Luiz Moreira do Amaral, Rebecca D.Nascimento, Larissa Franco Silva, et al., New trans-[Ru(NO)(NO2)(dppb)(o-bdqi)]+ complex as NO donor encapsulated Pluronic F-127 micelles, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S027753872200122X
9115 Ehsan Ullah Rashid, Javed Iqbal, Rana Farhat Mehmood, et al., Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000822
9116 Qian Zhao, Yingjia Zhang, Henry J.Curran, Zuohua Huang, Theoretical correction on the existing understanding for hydroper-oxymethyl formate dissociation in DME low temperature oxidation, Combust. Flame, 241, 112065 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218022000840
9117 Maliha Nishat, Md. Rakib Hossain, Md. Mehade Hasan, et al., Interaction of Anagrelide drug molecule on pristine and doped boron nitride nanocages: a DFT, RDG, PCM and QTAIM investigation, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2049369
9118 M. Sony Michael Mary, R. Racil Jeya Geetha, M. Amalanathan, et al., Spectroscopic and topological analysis and in vitro antimicrobial activity of phenothiazine, Spectrosc. Lett. (2022) https://www.tandfonline.com/doi/abs/10.1080/00387010.2022.2046611
9119 Yumeng Song, Xueting Wang, Huan Liu, et al., A high selective colorimetric fluorescent probe for detection of silver ions in vitro and in vivo and its application on test strips, Talanta (2022) https://www.sciencedirect.com/science/article/abs/pii/S003991402200162X (Multiwfn was not properly cited!)
9120 Hengwei Zhang, Ke Zhang, Jiarui Liu, et al., The sensing mechanism of fluorescent probe for PhSH and the process of ESIPT, Photochem. Photobiol. Sci. (2022) https://link.springer.com/article/10.1007/s43630-022-00193-4
9121 Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti, Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain, Data in Brief (2022) https://www.sciencedirect.com/science/article/pii/S2352340922002657
9122 Xueyi Zeng, Wenlian Wang, Huilin Hu, et al., P-Hydroxybenzoic acid (HBA) as a functional electrolyte additive to regulate the electrode/electrolyte interfacial films and improve the electrochemical performance of lithium metal batteries, Electrochim. Chim., 414, 140212 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013468622003838
9123 Yunjian Li, Hui Pan, Zongjin Li, Ab initio metadynamics simulations on the formation of calcium silicate aqua complexes prior to the nuleation of calcium silicate hydrate, Cement Concrete Res., 156, 106767 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0008884622000588
9124 Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Mechanistic Exploration of CO2 Conversion to Dimethoxymethane (DMM) Using Transition Metal (Co, Ru) Catalysts: An Energy Span Model, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05144j/
9125 Hongyan Song, Xia Yan, Hang Zhao, et al., Adsorption of Polychlorinated biphenyls on gold colloid by surface-enhanced Raman spectroscopy and density functional theory, Vib. Spectrosc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0924203122000364
9126 Yaxuan Shang, Xiangzhou Li, Zhaoshuang Li, et al., Mechanistic study on the radical scavenging activity of viniferins, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022005026
9127 Changjiao Shang, Yunjian Cao, Chaofan Sun, Huifang Zhao, Theoretical study on an intriguing excited-state proton transfer process induced by weakened intramolecular hydrogen bonds, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d1cp05584d
9128 Anoop Kumar Kushwaha, Sushri Soumya Jena, Puru Jena, Saroj Kumar Nayak, Halogen-Free Electrolytes Based on Modified Boranes for Alkali-Ion Batteries, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c00300
9129 Yimeng Li, Li Yang, Huijie He, et al., In situ photodeposition of platinum clusters on a covalent organic framework for photocatalytic hydrogen production, Nat. Commun., 13, 1355 (2022) https://www.nature.com/articles/s41467-022-29076-z
9130 Mahmoud A. A. Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, et al., Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers, Int. J. Mol. Sci., 23, 3114 (2022) https://www.mdpi.com/1422-0067/23/6/3114/htm
9131 Xuexiang Ma, Chengbu Liu, Dongju Zhang, Revealing the Stereoselective Rule of Electrocyclic Reactions of Chain Conjugated Polyenes by Performing Quantum Chemical Calculations, Univ. Chem. (2022) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202112089
9132 María Luisa Valenzuela, Desmond MacLeod-Carey, Cristian Soto Marfull, et al., Synthesis and Theoretical Study of New Guanylated Cyclophosphazenes and Their Use in the CO2 Fixation into Styrene Carbonate, J. Inorg. Organomet. Polym. Mater. (2022) https://link.springer.com/article/10.1007/s10904-022-02264-6
9133 Hyejin Kwon, Carson. J. Bruns, All-hydrocarbon, all-conjugated cycloparaphenylene-polycyclic aromatic hydrocarbon host-guest complexes stabilized by CH−π interactions, Nano Res. (2022) https://link.springer.com/article/10.1007/s12274-022-4145-5
9134 Chunhao Liu, Yongli Wang, Yihan Zhao, et al., Selective Nucleation of Polymorphs Induced by Multiple Conformations and Self-Association, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00009
9135 Zouhair Lakbaibi, Mohamed Damej, Abdu Molhi, et al., Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: Experimental and Theoretical studies, Heliyon (2022) https://www.sciencedirect.com/science/article/pii/S2405844022003759
9136 Jincheng Ji, Kun Wang, Weihua Zhu, Prediction of the crystal structure and properties of energetic LLM-105:oxidant cocrystals: A theoretical study, J. Chin. Chem. Soc. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202200031
9137 Tianyang Chen, Jin-Hu Dou, Luming Yang, et al., Dimensionality Modulates Electrical Conductivity in Compositionally Constant One-, Two-, and Three-Dimensional Frameworks, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.2c00614
9138 Liu Hong, Hongsen Ren, Yueda Wang, et al., Designing on Solvent Composition of Dual-Salt Low Concentration Electrolyte for Inhibiting Lithium Dendrite Growth at -20 ℃, Electrochim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013468622004091
9139 Xin-Ran Zhang, Jian-Gang Guo, Li-Jun Zhou, Experimental and theoretical investigation on the adsorption properties of benzene on graphene surface: Influence of pH and edge effects, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722012943
9140 Shi-Ping Wang, Xin-Zhao Wu, Si-Min Kong, et al., Refine the evaluation of photophysical properties of organometallic chromophores under confined molecular crystal conditions, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003171
9141 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Spectroscopic analyses on an azatricyclo derivative by DFT with different solvents, reactivity analysis and MD simulations, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022005178
9142 I. K. Petrushenko, K. B. Petrushenko, Electronic transitions in noncovalent BODIPY dimers: TD-DFT study, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003006
9143 Lilian Camargo da Luz, Miyase Gözde Gündüz, Roiney Beal, et al., Theoretical and experimental investigation of 1,4-dihydropyridine-based hexahydroquinoline-3-carboxylates: Photophysics and bovine serum albumin binding studies, J. Photochem. Photobiol. A, 429, 113915 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022001447
9144 Chunyan Liu, Zhenxiao Guo, Yuanyuan Wang, et al., Solubility study of m-aminobenzoic acid form III in different mono-solvents by thermodynamic analysis and molecular simulation, J. Mol. Liq., 354, 118871 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222004093
9145 Manuel Yáñez, Filiberto Ortíz-Chi, Gabriel Merino, Ibon Alkorta, Dismantlement of ammonia upon interaction with Ben (n ≤ 10) clusters, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26843
9146 Yi Wu, Dong He, Minhua Zong, et al., Improvement in the stability and bioavailability of trans-resveratrol with hydrolyzed wheat starch complexation: a theoretical and experimental study, Food Struct., 32, 100267 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213329122000181 (Multiwfn was not properly cited!)
9147 Chongyang Li, Chuang Yao, Qingguan Song, et al., Conferring all-nitrogen aromatics extra stability by acidic trapping, J. Mol. Liq., 355, 118939 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222004779
9148 Haipeng Zhu, Renhao Li, Guozhen Liu, et al., Efficient separation of methanol/dimethyl carbonate mixtures by UiO-66 MOF incorporated chitosan mixed-matrix membrane, J. Membrane Sci., 652, 120473 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822002204
9149 Jingyun Tan, Guanghui Zhang, Congwu Ge, et al., Electron-Deficient Contorted Polycyclic Aromatic Hydrocarbon via One-Pot Annulative π-Extension of Perylene Diimide, Org. Lett. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.2c00690
9150 Xinyue Zhu, Yu Jing, Natural quinone molecules as effective cathode materials for nonaqueous lithium-ion batteries, J. Power Sources, 531, 231291 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378775322003081
9151 Zhiwei Wang, Zhen Liu, Jiaying Huang, et al., Zr6O8-porphyrinic MOFs as promising catalysts for the boosting photocatalytic degradation of contaminants in high salinity wastewater, Chem. Eng. J., 440, 135883 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472201381X
9152 Fred Sifuna Wanyonyi, Timothy Tizhe Fidelis, Hitler Louis, et al., Simulation Guided Prediction of Zeolites for the Sorption of Selected Anions from Water: Machine Learning Predictors for Enhanced Loading, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222004512
9153 Wen-Jie Fu, Wan-Lu Li, Yi-Xiang Zhang, et al., Quantum Chemical Studies of the Electronic Structures of Anti-tumor Agents: AuIIIL+ (L = Porphine, Tetraphenylporphyrin), Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000986
9154 Qianqian Li, Jinglan Wang, Yaqian Wu, et al., Luminescent copper(I) complexes bearing benzothiazole-imidazolylidene ligand with various substituents: Synthesis, photophysical properties and computational studies, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722001371
9155 Xiaoshuo Liu, Rui Wang, Tianfang Huang, et al., Single-atom iron on penta-graphene assisted with non-bonding interaction as superior demercurizer: A DFT exploration, Appl. Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222006274
9156 Jayant Teotia, Annu, Isha Rathi, et al., Vibrational (FT-IR and FT-Raman) Spectroscopic Investigations, NLO, NBO and MEP Analysis of 1,4-Dibromo-2,5-Dimethoxybenzene by DFT, Proceedings of the International Conference on Atomic, Molecular, Optical & Nano Physics with Applications, Springer Proceedings in Physics 271 (2022) https://link.springer.com/chapter/10.1007/978-981-16-7691-8_43
9157 Jingyao Chen, Xiaoxiao Xiao, Shuai Li, et al., A Novel Strategy toward Thermally Activated Delayed Fluorescence from a Locally Excited State, J. Phys. Chem. Lett., 13, 2653 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c00224
9158 Saim Riaz, Riaz Hussain, Muhammad Adnan, et al., Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c00285
9159 M. Vennila, R. Rathikha, S. Muthu, et al., Theoretical spectroscopic electronic elucidation with different solvents (IEFPCM model), biological assessment and molecular docking studies on Moroxydine-Antiviral drug agent, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222004846
9160 Sumiran Kumar Gurung, Sangeeta Kumari, Srikanta Dana, et al., DNA damage, cell cycle perturbation and cell death by naphthalene diimide derivative in gastric cancer cells, Chem.-Biol. Interact., 358, 109881 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009279722000862
9161 Qishan Fu, Muzi Yang, Zhongfei Liu, et al., Unveiling the Promotion of Intermediates Transport Kinetics on the N/S co-doping 3D Structure Titanium Carbide Aerogel for High-Performance Supercapacitors, J. Coll. Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722004453 (Multiwfn was not properly cited!)
9162 Kaibo Hu, Guangchang Lian, Yuling Wang, et al., Rich fluorine trident type rigid donor-acceptor (D-A) tricarbazoles-triazine structures: An effective strong acid affinity fluorescent dye, Dyes Pigment, 201, 110254 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822001760
9163 Shuangbao Li, Yang Chen, Zhen Li, et al., Theoretical design and characterization of new terpolymer donors based on PTB7Ir for high-efficiency triplet-material-based organic photovoltaics, RSC Adv., 12, 8578 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00033d
9164 Yi-Fan Yang, Lorenz S. Cederbaum, Storing and Releasing Mg by C12 Carbon Ring, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422002214
9165 Xue Li, Jun Wu, Tianjiao Hou, et al., Synthesis and characterization of hypergolic salts based on bis(1H-1,2,3-triazole-1-yl) dihydroborate anion, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022005221
9166 Shahzad Sharif, Maham Saeed, Necmi Dege, et al., Solvothermal Synthesis, Crystal Structure, Thermal, Magnetic Properties and DFT Computations of a Ytterbium(III) Complex Derived from Pyridine-2,6-Dicarboxylic Acid, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022005488
9167 Lu Chen, Xingzhi Wu, Zhongguo Li, et al., D–π–A type conjugated indandione derivatives: ultrafast broadband nonlinear absorption responses and transient dynamics, RSC Adv., 12, 8624 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra00349j (Multiwfn was not properly cited!)
9168 Zhibo Zhang, Tudor Vasiliu, Fangfang Li, et al., Novel artificial ionic cofactors for efficient electro-enzymatic conversion of CO2 to formic acid, J. CO2 Util., 60, 101978 (2022) https://www.sciencedirect.com/science/article/pii/S221298202200097X
9169 Hanen Raissi, Imen Chérif, Imen Aribi, et al., Structure–property relationships in para-substituted nitrobenzofurazans: electrochemical, optical, and theoretical analysis, Chem. Paper (2022) https://link.springer.com/article/10.1007/s11696-022-02150-y
9170 Xin Song, Kai Zhang, Renjun Guo, et al., Process-aid solid engineering triggers delicately modulation of Y-series non-fullerene acceptor for efficient organic solar cells, Adv. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202200907 (Multiwfn was not properly cited!)
9171 Liang Lu, Ren-Zhong Li, Xiao-Yang Xu, Yu Cheng, Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs), J. Mol. Model., 28, 95 (2022) https://link.springer.com/article/10.1007/s00894-022-05091-1
9172 S. Janani, Hemamalini Rajagopal, S. Muthu, et al., Structural, electronic properties (different solvents), chemical reactivity, ELF, LOL, spectroscopic insights, molecular docking and in vitro anticancer activity studies on methyl (4-nitro-1-imidazolyl)acetate, J. Ind. Chem. Soc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222001005
9173 Sibel Celik, Senay Yurdakul, Belgin Erdem, New silver(I) complex as antibiotic candidate: Synthesis, spectral characterization, DFT, QTAIM and antibacterial investigations and docking properties, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022005725
9174 Chenlin Lu, Basudev Maity, Xue Peng, et al., Design of a gold clustering site in an engineered apo-ferritin cage, Commun. Chem., 5, 39 (2022) https://www.nature.com/articles/s42004-022-00651-1
9175 Xiaohua Deng, Shu Zhang, Cheng Chen, et al., Rational design of electrolytes operating at low temperatures: Does the co-solvent with a lower melting point correspond to better performance? Electrochim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S001346862200439X
9176 Dongshuai Hou, Xiang Ji, Pan Wang, et al., Atypical adsorption of polycarboxylate superplasticizers on calcium silicate hydrate surface: Converting interaction by solvent effects, Constr. Build. Mater., 330, 127160 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0950061822008418
9177 R. Muthukumar, M. Karnan, N. Elangovan, et al., Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino)benzenesulfonamide, J. Ind. Chem. Soc, 9, 100405 (2022) https://www.sciencedirect.com/science/article/abs/pii/S001945222200067X
9178 Xiao-Hong Ma, Jing-Tao Jia, Peng Luo, et al., Layer-by-layer alloying of NIR-II emissive M50 (Au/Ag/Cu) superatomic nanocluster, Nano Res. (2022) https://link.springer.com/article/10.1007/s12274-022-4162-4
9179 Meijun Ni, Jia Chen, Chenxi Wang, et al., A High-Sensitive Dopamine Electrochemical Sensor Based on Multilayer Ti3C2 MXene, Graphitized Multi-Walled Carbon Nanotubes and ZnO Nanospheres, Microchem. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22002387
9180 Rezaee, Mozafar, Rahaman setayesh, Shahrbanoo, Theoretical study of the para chlorophenol adsorption on phosphorus-doped polypyrrole with DFT, J. Chem. React. Syn., 12, 1 (2022) http://jcrs.iauahvaz.ac.ir/article_689908.html (Multiwfn was not properly cited!)
9181 Vaishali Sharma, Basant Roondhe, Sumit Saxena, Alok Shukla, Role of functionalized graphene quantum dots in hydrogen evolution reaction: A density functional theory study, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922007753
9182 Farnaz Yashmin, Amlan J. Kalita, Ritam R. Borah, et al., Planar Pentacoordinate Aluminium and Gallium Atoms, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1449900/v1
9183 Rezvan Moghaddasi, Majid Rezayi, Mahdieh Darroudi, et al., Fabrication of Novel Potentiometric Sensor for Lead Ion Detection in Blood Samples: Experimental and Theoretical Approaches, Microchem. J., 178, 107383 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22002119
9184 Ranush Durgaryan, Jurate Simokaitiene, Asta Dabuliene, et al., N,N-di(4-methoxyphenyl)hydrazones of carbazole and phenothiazine carbaldehydes containing 4-methoxyphenyl groups as hole transporting materials, Syn. Metals, 287, 117057 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0379677922000510
9185 Xiaofang Zeng, Wei Ding, Hengqi Zou, et al., Solvent Coadsorption Effect on I···O Halogen-Bonded 2D Self-Assembled Nanostructures, J. Phys. Chem. C (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c00570
9186 Si-Mei Zhang, Qun-Yan Wu, Li-Yong Yuan, et al., Theoretical study on the extraction behaviors of MoO22+ with organophosphorous extractants, J. Mol. Liq., 355, 118969 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222005074
9187 Jingning Lai, Nan Chen, Fengling Zhang, et al., Imidazolium bromide: a tri-functional additive for rechargeable Li-O2 batteries, Energy Storage Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722001581 (Multiwfn was not properly cited!)
9188 Zhizhang Yuan, Lixin Liang, Qing Dai, et al., Low-cost hydrocarbon membrane enables commercial-scale flow batteries for long-duration energy storage, Joule (2022) https://www.sciencedirect.com/science/article/abs/pii/S2542435122000976
9189 Yongfeng Zhang, Xiaohong Chen, Jianrong Xu, et al., Cross-Linked Polyphosphazene Nanospheres Boosting Long-Lived Organic Room-Temperature Phosphorescence, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.2c02076
9190 Luis E. Seijas, Lusbely M. Belandria, Pedro J. Vivas, et al., Two nickel (II) complexes with side chain isomeric ligands: L-leucine and L-isoleucine to study non-covalent interactions and metal-ligand bonding, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022005695
9191 Jin Liu, Xiaoxiao Li, Bing Jin, et al., Optimizing porous structure of carbon electrodes for temperature-independent capacitance at sub-zero temperatures, Chem. Eng. J., 441, 136053 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722015510
9192 Faiza Fayyaz, Muhammad Yar, Adnan Gulzar, Khurshid Ayub, First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222004792 (Multiwfn was not properly cited!)
9193 Dong Liu, Song Xu, Gerui Pei, et al., Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb), J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26838
9194 Lan Fang, Zhaoxia Ao, Chenyang Zhao, et al., The Solid-liquid equilibrium behavior of 2,7-Dihydroxynaphthalene in eleven organic solvents: thermodynamic analysis and molecular simulation understanding, J. Chem. Thermodyn. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002196142200060X (Multiwfn was not properly cited!)
9195 Yi Wang, Meng Dai, Hongbin Zhan, Investigating the mechanism of fluorescence probe of quinoline derivatives for detecting phosgene in gas and liquid phases, Chem. Phys. Lett., 797, 139577 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422002445
9196 Meiheng Lv, Cong Han, Zhengbo Li, et al., Impact of regiochemistry on thermal stability of trifuroxan based energetic materials: A theoretical perspective, Comput. Theor. Chem., 1211, 113686 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22000998
9197 Ying-Chen Duan, Ying Gao, Xiao-Xia You, et al., Theoretical study for the TADF nature of through-space conjugated [2.2]paracyclophane derivatives and the design for red-light emission, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822001905
9198 Elif Akhuseyin Yildiz, Sezen Tekin, Diğdem Erdener, et al., Naked-eye colorimetric anion probing and fluorescent switching features of conjugated Schiff Bases derived from 4-(Trifluoromethyl) benzenesulfonamide, J. Lumin. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322001247
9199 D. Zhao, H. Lu, S.Li, et al., Boosting the cycling stability of hard carbon with NaODFB-based electrolyte at high temperature, Mater. Today Chem., 24, 100866 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468519422000957
9200 Shanzhu Zhang, Yu Wang, Haiyan Xu, A new naphthalimide-picolinohydrazide derived fluorescent “turn-on” probe for hypersensitive detection of Al3+ ions and applications of real water analysis and bio-imaging, Spectrochim. Acta A, 275, 121193 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003420
9201 Shiyao Chen, Shuguang Xu, Chenyu Ge, Changwei Hu, Mechanistic Investigations of the Synthesis of Lactic Acid from Glycerol Catalyzed by an Iridium–NHC Complex, Processes, 10, 626 (2022) https://www.mdpi.com/2227-9717/10/4/626/htm
9202 Liwei Wang, Long Sha, Shuhui Zhang, et al., Preparation of activated coke by carbonization, activation, ammonization and thermal treatment of sewage sludge and waste biomass for SO2 absorption applications, Fuel. Proc. Technol., 231, 107233 (2022) https://www.sciencedirect.com/science/article/pii/S037838202200073X
9203 Prasenjit Das, Pratim Kumar Chattaraj, CSiGaAl2−/0 and CGeGaAl2−/0 having planar tetracoordinate carbon atoms in their global minimum energy structures, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26845
9204 Jeanet Conradie, DFT Study of bis(1,10-phenanthroline)copper complexes: molecular and electronic structure, redox and spectroscopic properties and application to Solar Cells, Electrochim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S0013468622004455
9205 E. Yu. Tupikina, A.A. Titova, M.V. Kaplanskiy, et al., Estimations of OH·N hydrogen bond length from positions and intensities of IR bands, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003213
9206 Wenjun Wang, Xuesong Xu, Zijiang Yang, Effects of linkage between donors on photoinduced charge transfer in one-photon and two-photon absorption of Donor-π-Donor-π-Acceptor conjugates, Spectrochim. Acta A, 275, 121179 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003286
9207 Jia-Yi Li, Haibo Wan, Haoqing Zhang, et al., Molecular recognition between bacterial phosphorothioate DNA and sulfur-binding domain SBD: Competition between water cage and chalcogen-hydrophobic pocket, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00291d/
9208 Xueyu Wang, Heng Zhang, Yaoyao Wei, et al., Effect of pH on caffeine removal from aqueous media by graphene/graphene oxide adsorption, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722006197
9209 Huilin Zhu, Zheng Chen, Lanlan Qin, et al., Simulated preparation and hydration property of a new-generation zwitterionic modified PVDF membrane, J. Membrane Sci., 652, 120498 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822002459
9210 Jiahong Chen, Hongkun Zhao, Ali Farajtabar, et al., Equilibrium solubility of amrinone in aqueous co-solvent solutions reconsidered: Quantitative molecular surface, inter/intra-molecular interactions and solvation thermodynamics analysis, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222005335
9211 Sibel Bilgili, Fehmi Bardak, Etem Kose, Ahmet Atac, Investigation of the interionic interactions and spectroscopic features of 1-Octyl-3-methylimidazolium chloride, tetrafluoroborate, and hexafluorophosphate ionic liquids: An experimental survey and DFT modeling, J. Mol. Struct., 1261, 132912 (2022) https://www.sciencedirect.com/science/article/pii/S0022286022005816
9212 P. P. Zamora, R. Maurelia, K. Bieger, Pyrazolon-ditiocarbonic acid and dibromoalcanes – cyclic keto-ditioacetals formation vs. open chain products: A theoretical study, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2052371
9213 Youssef El Ouardi, Morad Lamsayah, Svetlana Butylina, et al., Sustainable composite material based on glutenin biopolymeric-clay for efficient separation of rare earth elements, Chem. Eng. J., 440, 135959 (2022) https://www.sciencedirect.com/science/article/pii/S1385894722014577
9214 RuiLiu, Xiaoli Qin, Xiong Liu, et al., Host-guest interactions between oleic acid and β-cyclodextrin: A combined experimental and theoretical study, Food Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S030881462200872X
9215 Jing Ma, Mingxuan Zhu, Yutong Wang, et al., Insight into the dual action mechanism of 3V-PPh3 polymers as carriers and ligands in Rh/3V-PPh3 heterogeneous catalytic hydroformylation of ethylene to propionaldehyde, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04617a/
9216 Zakir Ullah, Bilal Mustafa, Hyun Jee Kim, et al., DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis, J. Mol. Liq., 357, 119076 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222006146
9217 Chuanlei Liu, Yuxiang Chen, Hao Jiang, et al., Revealing the Structure–Interaction–Dissolubility Relationships through Computational Investigation Coupled with Solubility Measurement: Toward Solvent Design for Organosulfide Capture, Ind. Eng. Chem. Res. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c00321
9218 Zhaolin Li, Hua Fang, Zupeng Chen, et al., Regulating Donor-Acceptor Interactions in Triazine-Based Conjugated Polymers for Boosted Photocatalytic Hydrogen Production, Appl. Catal. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322003150 (Multiwfn was not properly cited!)
9219 Peng Yang, Shengzhe Jia, Yan Wang, et al., Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation, Chin. J. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1004954122001094 (Multiwfn was not properly cited!)
9220 Hebing Pei, Jia Wang, Xuening Jin, et al., An electrochemical chiral sensor based on glutamic acid functionalized graphene-gold nanocomposites for chiral recognition of tryptophan enantiomers, J. Electroanal. Chem., 913, 116283 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1572665722002752
9221 Jiasen Zhang, Qiang Wei, Lingling Lyu, et al., Thermally Activated Delayed Fluorescent (TADF) Mono-Polymeric OLED with Higher EQE over Its TADF Repeating Unit, Macromolecules (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/macp.202200023 (Multiwfn was not properly cited!)
9222 Fengkai Liu, Hongkun Zhao, Ali Farajtabar, et al., Quantitative surface analysis of paclobutrazol molecule and comprehensive insight into its solubility in aqueous co-solvent solutions, J. Chem. Thermodyn., 170, 106787 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961422000660
9223 Zhefu Wu, Jie Yang, Zhimei Wei, et al., Novel Fe2+ responsive nanofibrous membrane for corrosion detection and adsorption, Polymer, 248, 124817 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122003044#!
9224 Rui Li, Qixuan Lin, Junli Ren, et al., Insights into the synergistic effect of catalyst acidity and solvent basicity for effective production of pentose from glucose, Chem. Eng. J., 442, 136224 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472201720X
9225 Estefanía Oyarce, Plinio Cantero-López, Osvaldo Yañez, et al., Nanocellulose bio-based composites for the removal of methylene blue from water: An experimental and theoretical exploration, J. Mol. Liq., 357, 119089 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222006274
9226 Mateus Bergami, Andre L. D. Santana, Jorge Charry Martinez, et al., Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium, J. Phys. Chem. B (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c10124
9227 Bo Li, Xiaojiao Gu, Peng Jin, Overlooked Effects of La-4f Orbitals in Endohedral Metallofullerenes, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00338
9228 Zhi Wang, Yan-Jie Zhu, Ying-Zhou Li, et al., Nuclearity enlargement from [PW9O34@Ag51] to [(PW9O34)2@Ag72] and 2D and 3D network formation driven by bipyridines, Nat. Commun., 13, 1802 (2022) https://www.nature.com/articles/s41467-022-29370-w
9229 Yixuan Gao, Yaxin Wang, Zilong Guo, et al., Ultrafast Photophysics of Multiple-Resonance Ultrapure Blue Emitters, J. Phys. Chem. B (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c00144
9230 Hao Cao, Zisheng Zhang, Jie-Wei Chen, et al., Unraveling the Activity and Selectivity of CO2 Electrochemical Reduction on Single Atom Catalyst by Potential Based Scaling Relationship, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/62495f5554b5d93a7ee92d31
9231 Jiulong Li, Chang Li, Xu Ji, et al., Combined virtual and experimental screening multicomponent crystals of 2,4-Dichlorophenoxyacetic acid, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00536k/
9232 Rao Aqil Shehzad, Khurshid Ayub, M.S. Al-Buriahi, et al., Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20%, Solar Energy, 237, 96 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0038092X22002389
9233 Zakir Ullah, Prasad M. Sonawane, Y. Sheena Mary, et al., A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic applications, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2053742
9234 Junchao Ma, Chao Qin, Michael Gatheru Waigi, et al., Functional group substitutions influence the binding of benzophenone-type UV filters with DNA, Chemosphere, 299, 134490 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522009833
9235 Tingting Liu, Youshi Lan, Qian Liu, et al., Complexation of uranyl(vi) with succinimidedioxime in comparison with glutarimidedioxime, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00662f/
9236 Sally Qasim, Shu-Yu Hsu, Ezequiel Rossi, et al., Detection of progesterone in aqueous samples by molecularly imprinted photonic polymers, Microchim. Acta, 189, 174 (2022) https://link.springer.com/article/10.1007/s00604-022-05290-w (Multiwfn was not properly cited!)
9237 Sergey V. Baykov, Marina V. Tarasenko, Artem V. Semenov, et al., Dualism of 1,2,4-oxadiazole ring in noncovalent interactions with carboxylic group, J. Mol. Struct., 1262, 132974 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022006433
9238 Shady Nada, Mohamed Hagar, Omaima Farahat, et al., Three Rings Schiff Base Ester Liquid Crystals: Experimental and Computational Approaches of Mesogenic Core Orientation Effect, Heterocycle Impact, Molecules, 27, 2304 (2022) https://www.mdpi.com/1420-3049/27/7/2304/htm
9239 Jie Bai, Hai-Tao Yu, Theoretical investigation of the structures, stabilities, and vibrational and rotational spectroscopic parameters of linear HOMgNC and HMgNCO molecules by density functional theory and coupled-cluster method, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00715k/
9240 Hao Wang, Peng Wu, Changyong Li, Reversible and Efficient Absorption of SO2 with Natural Amino Acid Aqueous Solutions: Performance and Mechanism, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c08186
9241 T. Hannah Clara, Johanan Christian Prasana, D. Reuben Jonathan, V. Vishwanathan, Structural Elucidation, Growth and Characterization of (E)-2-(4-dimethylamino) benzylidine-3, 4-dihyronapthalen-1(2H) -one Single Crystal for Nonlinear Optical Applications, J. Mol. Struct., 1261, 132942 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022006111
9242 Qing Lang, Shuaijie Jiang, Yuangang Xu, Ming Lu, Theoretical study on N-oxide pentazolate high-energy-density materials: Toward excellent energetic performance and good stability, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4342
9243 Lingze Kong, Kehai Dong, Gaochun Li, et al., Molecular Simulation Study on the Protective Mechanism of Three Kinds of HTPB Propellant Antioxidants, FirePhysChem (2022) https://www.sciencedirect.com/science/article/pii/S2667134422000086
9244 Junjie Zhang, Danru Huang, Jingai Shao, et al., A new nitrogen-enriched biochar modified by ZIF-8 grafting and annealing for enhancing CO2 adsorption, Fuel. Proc. Technol., 231, 107250 (2022) https://www.sciencedirect.com/science/article/pii/S037838202200090X
9245 Bingcheng Lin, Lili Yang, Minghui Zheng, et al., Synergetic promoting/inhibiting mechanisms of copper/calcium compounds in the formation of persistent organic pollutants and environmentally persistent free radicals from anthracene, Chem. Eng. J., 441, 136102 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472201600X
9246 Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach, Surf. Interf., 30, 101912 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022001924
9247 Mallory Alvarez Becerra, Daniela Ortiz Bolaños, Jennifer Cuellar, et al., Exploring the potential energy surface of nCO2 (n = 1–5) capture by imidazole-and fluorine-based ionic liquids: A DFT study, J. Mol. Liq., 356, 119022 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222005608
9248 Hongming Jin, Wen-Yan Tong, Jing Zhang, et al., Dichotomy of platinum(II) and gold(III) carbene intermediates switching from N- to O-selectivity, Nat. Commun., 13, 1672 (2022) https://www.nature.com/articles/s41467-022-29326-0 (Multiwfn was not properly cited!)
9249 Honnegowdanahalli Shivabasappa Nagendra Prasad1, Navyatha Prashanth Gaonkar, Agasanapura Puttaswamy Ananda, et al., Antibacterial Property of Schiff-based Piperazine against MRSA: Design, Synthesis, Molecular Docking,and DFT Computational Studies, Lett. Appl. NanoBioSci. (2022) http://uomphysics.net/research/pubs/docs/1648094861-jcn.pdf (Multiwfn was not properly cited!)
9250 Muhammad Fahid Asif, Rehana Bano, Robina Farooq, et al., Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications, Dyes Pigments, 202, 110284 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822002066
9251 Guangxu Zhang, Ruyu Li, Xin Wang, et al., The inhibiting water uptake mechanism of main-chain type N-spirocyclic quaternary ammonium ionene blended with polybenzimidazole as anion exchange membrane, Sep. Purif. Technol., 291, 120950 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138358662200507X
9252 Xiaowei Hu, Maowei Luo, Mooeezur Rehman, et al., Mechanistic insight into the electron-donation effect of modified ZIF-8 on Ru for CO2 hydrogenation to formic acid, J. CO2 Util., 60, 101992 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2212982022001111
9253 R. Coterillo, L.-E. Gallart, E. Fernández-Escalante, et al., Selective extraction of lithium from seawater desalination concentrates: Study of thermodynamic and equilibrium properties using Density Functional Theory (DFT), Desalination, 532, 115704 (2022) https://www.sciencedirect.com/science/article/abs/pii/S001191642200159X
9254 Sana Qureshi, Misbah Asif, Hasnain Sajid, et al., First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot, Surf. Interf., 30, 101913 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022001936 (Multiwfn was not properly cited!)
9255 Caiqin Gu, Zeling Huang, Abdul Rahman, et al., Supramolecular self-assembled nonlinear optical molecular glasses with enhanced electro-optic activity and alignment stability, Dyes Pigments, 202, 110283 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822002054 (Multiwfn was not properly cited!)
9256 Hanifa Chouit, Chafia Sobhi, Souad Bouasla, et al., Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study, J. Mol. Model., 28, 104 (2022) https://link.springer.com/article/10.1007/s00894-022-05086-y
9257 H. Babas, M. Khachani, I. Warad, et al., Sofosbuvir adsorption onto activated carbon derived from argan shell residue: Optimization, kinetic, thermodynamic and theoretical approaches, J. Mol. Liq., 356, 119019 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222005578
9258 Pei Xie, Jin-Yun Wang, Ya-Zi Huang, et al., Heteroctanuclear Au4Ag4 Cluster Complexes of 4,5-Diethynylacridin-9-One with Luminescent Mechanochromism, Molecules, 27, 2127 (2022) https://www.mdpi.com/1420-3049/27/7/2127/htm
9259 Hasnain Sajid, Sabir Ali Siddique, Ejaz Ahmed, et al., DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases, Comput. Theor. Chem., 1211, 113694 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001074 (Multiwfn was not properly cited!)
9260 Yi-Feng Chen, Sheng Su, Tao Liu, et al., Microscopic mechanism and kinetics of NO heterogeneous reduction on char surface: A density functional theory study, Energy, 250, 123861 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360544222007642
9261 Limin Lu, Bin Shi, Tianyu Tang, et al., Spectral Analysis of Epinephrine Molecule Based on Density Functional Theory, Spectro. Spect. Anal., 42, 248 (2022) https://www.opticsjournal.net/Articles/OJ1a843728da7ffe72/FullText
9262 Fang Yan, Junlin Zhang, Licheng Mao, et al., Research on Information Extraction Method of Carbohydrate Isomers Based on Terahertz Radiation, Spect. Anal., 42, 26 (2022) https://www.opticsjournal.net/Articles/OJc56c7403e3ed0c14/FullText
9263 David Bradley, Callum P. Branley, Martin D. Peeks, A straightforward method to quantify the electron-delocalizing ability of pi-conjugated molecule, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/6243e9b7437a06f851ec63dd
9264 Li-jun Chen, Qi-shan Huan, Shi-yun Tang, et al., Effect of external electric field on hexadiene homolog C6H6(SiF2)3, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4351
9265 Xiumin Liu, Yi Wang, Jiarui Liu, et al., A High Performance 2-Hydroxynaphthalene Acylhydrazone Fluorescent Chemosensor for Detection of Al3+ Ions Through ESIPT and PET Signalling Mechanism, J. Clust. Sci. (2022) https://link.springer.com/article/10.1007/s10876-022-02258-x
9266 Zaid H. Al-Sawaff, Serap Senturk Dalgic, Zaheda A. Najim, et al., A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocages, Physics and Chemistry of Solid State, 23, 120 (2022) https://journals.pnu.edu.ua/index.php/pcss/article/view/5558
9267 Cheng Yang, Maoshuai Li, Weikang Dai, et al., Solvent effect on mechanistic pathways in Rh-catalyzed hydroformylation of formaldehyde, Mol. Catal., 524, 112248 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122001365
9268 ang jia, he huang, zhong-fu zuo, Yongjin Peng, Electronic structure and interaction in CH4@C60 : A first-principle investigation, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1436706/v1
9269 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Vijayanand Kalamse, Ajay Chaudhari, Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube, Comput. Theor. Chem., 1212, 113699 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001128
9270 Yu Zheng, Chao Yu, Botao Wu, et al., Synthesis, structure, and bonding of spiro rare-earth metallacyclopent-3-enes via the reduction of metallacyclopentadienes, Cell Rep. Phys. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S2666386422001011
9271 Qingqing Xu, Dongshuai Hou, Hangliang Zhang, et al., Understanding the effect of vitamin B3, B6 and C as a corrosion inhibitor on the ordinary Portland cement hydration: Experiments and DFT study, Construct. Build. Mater., 331, 127294 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0950061822009746
9272 Meiheng Lv, Panwang Zhou, Yinhua Ma, et al., The role of regioisomerism on thermal stability of furoxan based energetic materials, J. Mol. Struct., 1262, 132955 (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602200624X
9273 Yuanzhao Zhu, Wei Wu, Tong Xu, et al., Effect of weak intermolecular interactions in micro/nanoscale polyphosphazenes and polyethylene terephthalate composites on flame retardancy, Polym. Adv. Technol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5674
9274 Meng-Meng Zheng, Hui-Yan Zhao, Hong-Man Ma, et al., Au12C68: a hollow noble metal carbide, Theor. Chem. Acc., 141, 20 (2022) https://link.springer.com/article/10.1007/s00214-022-02881-x
9275 Yameng Wan, Haixia He, Pengshuai Zhang, et al., Investigation on solubility behavior of 2-chloronicotinamide in ten mono-solvents: Measurement, correlation, molecular simulation and thermodynamic analysis, J. Mol. Liq., 356, 119054 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222200592X
9276 Lu Liu, Hai-Ceng Tu, Feng Liu, et al., Hydroxyl group-enriched microporous organic network for high-performance solid-phase extraction of triazine herbicides: Experiment and DFT calculation on adsorption behavior, Chem. Eng. J., 442, 136171 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722016692
9277 Wei-Jie Liu, Eilhann Kwon, BuiXuan Thanh, et al., Hofmann-MOF derived Nanoball assembled by FeNi Alloy confined in Carbon Nanotubes as a Magnetic Catalyst for activating Peroxydisulfate to Degrade an Ionic Liquid, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622005020
9278 Anup Thomas, Elena M. Kirilova, B.V. Nagesh, et al., Synthesis, solvatochromism and DFT study of pyridine substituted benzanthrone with ICT characteristics#, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022006408
9279 Sheng-Dan Wang, Li-Xing He, Li Zhou, et al., Electrochemical activation of peroxymonosulfate with titanium suboxide anode for 4-chlorophenol degradation: Influencing factors, kinetics, and degradation mechanism, Sep. Purif. Technol., 291, 120964 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622005214
9280 Yaroslav Bazel, Rastislav Serbin, Jana Šandrejová, et al., Effect of halide/pseudohalide anions on the association and semimicroextraction of substituted chloroaurates with a symmetric carbocyanine dye: A complex study and analytical application, J. Mol. Struct., 356, 119037 (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222200575X
9281 Huimeng Wang, Yi Fan, Yaqi Hou, et al., Host-guest liquid gating mechanism with specific recognition interface behavior for universal quantitative chemical detection, Nat. Commun., 13, 1906 (2022) https://www.nature.com/articles/s41467-022-29549-1
9282 Yunxiang Dai, Jinfeng Zhong, Jiaqi Li, et al., Interaction mechanism of cholesterol/β-cyclodextrin complexation by combined experimental and computational approaches, Food Hydrocolloids (2022) https://www.sciencedirect.com/science/article/abs/pii/S0268005X22002454
9283 NUR ADLIN SOFIYA MOHAMMAD FUAD, LEE SIN ANG, NORLIN SHUHAIME, MOHD NAZARI ABU BAKAR, SIMULATION OF UREA− HYDROXYAPATITE BY USING DENSITY FUNCTIONAL THEORY (DFT), Journal of Sustainability Science and Management, 17, 201 (2022) https://jssm.umt.edu.my/wp-content/uploads/sites/51/2022/03/15-JSSM-Volume-17-Number-3-March-2022.pdf
9284 Brice Laure Ndjopme Wandji, Aymard DidierTamafo Fouegue, Nyiang Kennet Nkungli, et al., DFT investigation on the application of pure and doped X12N12 (X= B and Al) fullerene-like nano-cages toward the adsorption of temozolomide, R. Soc. Open Sci., 9, 211650 (2022) https://doi.org/10.1098/rsos.211650 (Multiwfn was not properly cited!)
9285 Hongxin Qiu, Bozeng Wu, Jiushuai Deng, et al., Insight into the self-aggregation behavior of lignite and anthracite in water: Atomic-level research using experiments and molecular dynamics simulations, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222006377
9286 Hongsheng Zhai, Mengyao Zhu, Xueli jia, et al., Theoretical investigation on the fluorescence properties and ESIPT mechanism of the Al3+ ion sensor 1-((2-hydroxynaphthalen-1‐yl)methylene)urea(OCN), Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003869
9287 Nirangkush Borah, Amlan Jyoti Kalita, Ankur K.Guha, et al., Highly selective, rapid and simple colorimetric detection of Fe3+in fortified foods by L-Cysteine modified AuNP, Microchem. J., 179, 107480 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22003083
9288 Rui Cao, Panchun Tang, Xiaobo Yang, Ze Sun, DFT-based study on the molecular interaction of hydrochloric acid with different extractants, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222006468
9289 Xiuling Wen, Peiquan Lu, Yong Shen, et al., DFT Mechanistic Study of the Cyclopropanation of Styrene and Aryldiazodiacetate Catalyzed by Tris(pentafluorophenyl)borane, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c00200 (Multiwfn was not properly cited!)
9290 Xin Zhang, Mingjie Wei, Yong Wang, Designing sub-nanometer pores for efficient boron removal, Desalination, 533, 115755 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0011916422002107
9291 Shujing Zhong, Xin He, Siyuan Liu, et al., Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c00224
9292 Rafal Wysokinski, Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner, Competition between Intra and Intermolecular Pnicogen Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Bases, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200173
9293 Han Wang, Gaojie Yan, Mengke Li, et al., Nucleophilic Ring-Opening of Thiolactones: A Facile Method for Sulfhydrylization of a Carbon Nanotube-Based Cathode toward High-Performance Li–S Batteries, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c00204
9294 Xinya Xu, Yanhui Tan, Chenghai Gao, et al., New 3-Acyl Tetramic Acid Derivatives from the Deep-Sea-Derived Fungus Lecanicillium fusisporum, Mar. Drugs, 20, 255 (2022) https://www.mdpi.com/1660-3397/20/4/255/htm
9295 Weiwei Zhang, Linjiang Chen, Sheng Dai, et al., Reconstructed covalent organic frameworks, Nature, 604, 72 (2022) https://www.nature.com/articles/s41586-022-04443-4
9296 Yanhua Dong, Wanting Sun, Caihong Huang, et al., Influence of particle size on the magneto-refractive effect in PbS quantum dots-doped liquid core fiber, Opt. Mater. Express, 12, 1838 (2022) https://opg.optica.org/ome/fulltext.cfm?uri=ome-12-5-1838&id=471185
9297 Stephanie Montanaro, Piotr Pander, Jai-Ram Mistry, et al., Simultaneous enhancement of thermally activated delayed fluorescence and photoluminescence quantum yield via homoconjugation, J. Mater. Chem. C (2022) https://pubs.rsc.org/en/content/articlehtml/2022/tc/d2tc00460g
9298 Cong Chen, Zhiwen Zhou, Yue Jiang, et al., Additive Engineering in Antisolvent for Widening the Processing Window and Promoting Perovskite Seed Formation in Perovskite Solar Cells, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.2c00954
9299 Peng Ju, Qin Huang, Rui Zhang, et al., A tricolor-switchable stimuli-responsive luminescent binuclear Cu(i) complex with switchable NH⋯O interactions, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi00359g/
9300 Linfeng Liu, Yao Lu, Lifu Liao, et al., Theoretical Unravelling the Complexation and Separation of Uranyl-ligand Complexes towards Chiral R/S-Profenofos, Appl. Organomet. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6686
9301 Tabish Jadoon, DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1535659/v1
9302 Qingfu Ye, Jun Zhu, Structure, Bonding and Adaptive Aromaticity in Rhenium-oxo Complexes: A DFT Study, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00911k/
9303 Ramin Ansari, Computational Molecular Design for Developing Metal-Free Organic Emissive Materials, Dissertation of University of Michigan (2022) https://www.proquest.com/openview/4d785851296140e079bdd21169e3ed69/1%3Fpq-origsite%3Dgscholar%26cbl%3D18750%26diss%3Dy
9304 Yuanyuan Duan, Mingyue Qiu, Shaobo Xu, et al., Zwitterionic ionic liquids modulating two-dimensional hierarchically porous zeolitic imidazolate framework composites, J. Colloid Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722005860
9305 Na Sui, Kaihui Cui, Kun Huang, A new strategy of thin oil film extraction for enhanced recovery and separation of praseodymium and neodymium, J. Environ. Chem. Eng., 10, 107692 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722005656
9306 Baoxi Zhang, Dezhi Yang, Shiying Yang, et al., Preparation, Characterization and Computational Study of Mosapride solvates, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007426
9307 Qian Zhou, Yuan Yu, Huitian Du, et al., Preparation, structure and optical properties of mixed stacked cocrystals of 2,2':6′,2″-Terpyridine and 1,2,4,5-tetracyanobenzene, J. Lumin., 247, 118903 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322001788
9308 Meijun Chen, Zhong Li, Xusheng Shao, Peter Maienfisch, Scaffold-Hopping Approach To Identify New Chemotypes of Dimpropyridaz, J. Agric. Food Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c00636
9309 Elena O. Levina, Maria G. Khrenova, Andrey A. Astakhov, Vladimir G. Tsirelson, Keto-enol tautomerism from the electron delocalization perspective,J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26858
9310 Ededet A. Eno, Hitler Louis, Tomsmith O. Unimuke, et al., Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM, J. Ionic Liq. (2022) https://www.sciencedirect.com/science/article/pii/S2772422022000143
9311 Kang Wang, Sheng-Jie Lu, Chuan-Biao Zhang, B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity, Theor. Chem. Acc., 141, 27 (2022) https://link.springer.com/article/10.1007/s00214-022-02885-7
9312 Di Wang, Qiao Zhou, Qiang Wei, Peng Song, The effects of π-conjugation-substitution on ESIPT process for Oxazoline-substituted hydroxyfluorenes, Chin. Phys. B (2022) https://iopscience.iop.org/article/10.1088/1674-1056/ac65f4/meta (Multiwfn was not properly cited!)
9313 T. Prathibha, B. Robert Selvan, V. Hemalatha, et al., A simple spectrophotometric method for the determination of zirconium in U–Zr alloy samples in presence of fluoride ions, J. Radioanal. Nucl. Chem. (2022) https://link.springer.com/article/10.1007/s10967-022-08287-0
9314 Gülbin Kurtay, Nilgün Şen, Improved Stability of Picric Acid:1-Aminopyrene’ Charge-Transfer Complex: Synthesis, Characterization, Energetic Performance and Molecular Docking Study with B-DNA, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007189
9315 Yiying Zhang, Shouqiang Wu, Anyong Li, Theoretically exploring the bonding properties of trivalent transuranic elements with 2-(2-amino-2-oxyethoxy) acetic acid, Int. J. Quantum Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26914
9316 Ramaiah Konakanchi, Koya Prabhakara Rao, G. Naaresh Reddy, Jyothi Prashanth, Zinc(II) complex: Spectroscopic, physicochemical calculations, anti-inflammatory and in silico molecular docking studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S002228602200730X
9317 Shuguang Fu, Xiaojun Yin, Yang Tang, et al., Tuning the structures of polypyridinium salts as bifunctional cathode interfacial layers for all-solution-processed red quantum-dot light-emitting diodes, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001841722003515
9318 Katarina Postolović, Biljana Ljujić, Marina Miletić Kovačević, et al., Optimization, characterization, and evaluation of carrageenan/alginate/poloxamer/curcumin hydrogel film as a functional wound dressing material, Mater. Today Commun., 31, 103528 (2022) https://www.sciencedirect.com/science/article/pii/S2352492822003956
9319 Haonan Wu, Qingchao Li, Yuke Zhang, et al., One-step supramolecular fabrication of ionic liquid/ZIF-8 nanocomposites for low-energy CO2 capture from flue gas and conversion, Fuel, 322, 124175 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122010328
9320 Binod Kumar Oram, Monu, Biman Bandyopadhyay, Impact of donor acidity on νC≡N and νO–H spectral shifts in O-H···N≡C H-bonded complexes between nitriles and alcohols: a combined IR spectroscopic and quantum chemical investigation, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2061387
9321 Juan Meng, Zhihan Tong, Haixin Sun, et al., Metal-Free Boron/Phosphorus Co-Doped Nanoporous Carbon for Highly Efficient Benzyl Alcohol Oxidation, Adv. Sci. (2022) https://onlinelibrary.wiley.com/doi/10.1002/advs.202200518
9322 Deping Kong, Hongli Wu, Jiaao Ge, et al., Mechanism and Origins of Enantioselectivity of Cobalt-Catalyzed Intermolecular Hydroarylation/Cyclization of 1,6-Enynes with N-Pyridylindoles, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c00305
9323 Xinwei Huo, Zhanbo Cao, Qinghua Pan, et al., Synthesis and application of thienylene-vinylene-thienylene derivatives for organic field effect transistors and ammonia sensors, Sens. Actuat. B, 364, 131875 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400522005172 (Multiwfn was not properly cited!)
9324 Yan Guo, Mingdong Dai, David Lee Phillips, et al., Photodeprotection Reaction Mechanisms of Caged Species Utilizing a Photochromism Function, J. Phys. Chem. Lett., 13, 3417 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c00619
9325 Arooj Ishaq, Muhammad Usman Alvi, Yusra Alvi, et al., First example of N-shaped dipyrrolo[2,3-b:2′,3′-e]pyrazine-2,6(1H,5H)-dione based small acceptor materials: Role of cyano (−C≡N) free guest acceptors for developing environmental friendly organic solar cells, Eur. Phys. J. Plus, 137, 456 (2022) https://link.springer.com/article/10.1140/epjp/s13360-022-02595-w
9326 Glib V. Baryshnikov, Rashid R. Valiev, Lenara I. Valiulina, et al., Odd-Number Cyclo[n]Carbons Sustaining Alternating Aromaticity, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c08507
9327 Sibel Çelik, Emine Tanış, Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001220
9328 Peng Wang, Xiaoling Cui, Dongni Zhao, et al., Effects of soluble products decomposed from chelato-borate additives on formation of solid electrolyte interface layers, J. Power Sources, 535, 231451 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378775322004608
9329 Manjunatha NK, Nabil Najib Alzubaidy, U. Likitha, et al., A potent anesthetic drug salt: experimental and computational studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007098
9330 Qiang Cao, Ping Wang, Yuanting Cai, et al., Synthesis and Characterization of Rhena[10]annulynes, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi00463a/
9331 Yinfu Lu, Jinglan Wang, Yaqian Wu, et al., Synthesis, structures, and photophysical properties of orange-red emissive Cu(I) complexes of 9,9-dimethyl-4,5-bis(diphenylphosphino)-9H-xanthene (Xantphos) with the substituted N-hetercycle carbene (NHC) ligand, J. Organomet. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022328X22001048
9332 Ivan Mendoza, José Luis Paz, Lenin A. González-Paz, et al., Reaction mechanism of the gas-phase pyrolysis of N – acetylthiourea and N, N’–diacetylthiourea: a theoretical study based in density functional theory, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001153
9333 Bo Chen, Fengyu Tian, Miao Wang, Chuang Peng, Electron transfer and energy barrier co-modulation: unravelling the role of sequential fluorination in high-rate CO2 photoreduction on conjugated organic polymers, Appl. Catal. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926860X22001417
9334 Yiqun Chen, Jiandeng Ruan, Baitian Zeng, et al., Insights into the sulfite activation by cobalt(II) sulfide for acetaminophen removal: A synergistic catalysis and DFT calculations, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722005826
9335 Yong Wu, Pei Nian, Zhe Liu, et al., Separation of acetylene, ethylene and ethane over single layered graphdiyne membranes: performance and insights from quantum mechanical views, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722006066 (Multiwfn was not properly cited!)
9336 Gurumallappa, J. Jayashankar, M.K. Hema, et al., Enchant O-H⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H) resembles as water flow in the channel: Crystallographic and theoretical investigations, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602200758X
9337 Tomsmith O. Unimuke, Hitler Louis, Ededet A. Eno, et al., Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c07361
9338 Xiaoyun Hu, Tianshi Zhang, Jiguang Li, et al., Competitive Delocalized Charge Transfer Boosted by Solvent Induction Strategy for Survivable Colorimetric Detection of ng-Level Urea, Anal. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c00505
9339 Zi-Rong Ye, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Selective Separation of Am(III)/Eu(III) Using Hydrophilic Triazolyl-Based Ligands, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00232
9340 Chun-Mei Xu, Shuang-Long Wang, Wen-Li Yuan, et al., Energetic material derivatives of insoluble 3,4,5-triamino-1-tetrazolyl-1,2,4-triazole (TATT), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007591
9341 Yan Guo, Sijie Huang, Yang Guo, et al., Efficient Degradation of Organic Pollutants by Enhanced Interfacial Internal Electric Field Induced via Various Crystallinity Carbon Nitride Homojunction, Appl. Catal. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322003290
9342 Xin Chen, Chiming Wang, Dongdong Qi, Xianran Xing, A Theoretical Approach for Homogeneous CO2 Reduction by Ni(cyclam): Substituents with Intra-Molecular Hydrogen-Transfer, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi00033d/
9343 Mukesh Kumar, Aysha Fatima, Meenakshi Singh, et al., Experimental Spectroscopic, Quantum Computational, Hirshfeld Surface, Molecular Docking, and Electronic Excitation Studies on an Antibiotic Agent: SDZ, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2063909
9344 Qishi Si, Wanqian Guo, Banghai Liu, et al., Spin-states-assistance peroxymonosulfate absorption via Mn doped catalyst with/without light for BPA oxidation: The negative contribution of electrons transfer by light, Chem. Eng. J., 443, 136399 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722018940
9345 Min Wang, Cidan Lv, Changwei Hu, Zhishan Su, Origin of enantioselectivity and product-distribution control in isocyanide-based multicomponent reaction catalysed by chiral N, N'-dioxide-Mg(II) complex, Mol. Catal., 524, 112277 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122001651
9346 Yan Guo, Qixin Zhou, Jun Nan, et al., Perylenetetracarboxylic acid nanosheets with internal electric fields and anisotropic charge migration for photocatalytic hydrogen evolution, Nat. Commun., 13, 2067 (2022) https://www.nature.com/articles/s41467-022-29826-z (Multiwfn was used but not mentioned and cited!)
9347 Haijun Long, De Guo, Liyuan Wang, et al., Aggregation induced emission enhancement and chromism properties of a vinyl bridged naphthalene diimide dimer, Dyes Pigments, 203, 110330 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822002522
9348 Attila Kovács, Theoretical Study of Heptadentate Bispidine Ligands for Radiopharmaceutic Applications, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/pii/S2210271X22001293
9349 Rui Wang, Huasong Xu, Sang Cheng, et al., Ultrahigh-energy-density dielectric materials from ferroelectric polymer/glucose all-organic composites with a cross-linking network of hydrogen bonds, Energy Storage Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722002240 (Multiwfn was not properly cited!)
9350 Chunmei Ren, Hongkun Zhao, Ali Farajtabar, Peizhi Zhu, Quantitative molecular surface analysis of doxofylline and its thermodynamic solubility behavior in aqueous solutions, J. Chem. Thermodyn., 171, 106792 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961422000714
9351 Muhammad Ans, Ahtsham Ayub, Norah Alwadai, et al., Simultaneously enhanced efficiency of eco-friendly structural characterization of the dithienocyclopentacarbazole donor based acceptors with narrow bandgap for high-performance organic solar cells, J. Phys. D, 55, 235501 (2022) http://dx.doi.org/10.1088/1361-6463/ac53c8
9352 Yangmei Li, Zhi Zhu, Lan Sun, et al., Physicochemical Insights on Terahertz Wave Diminished Side Effects of Drugs from Slow Dissociation, ACS Nano (2022) https://pubs.acs.org/doi/abs/10.1021/acsnano.2c02952
9353 Qaisar Ali, Adnan Ali Khan, Muhammad Yar, et al., Theoretical insight of ciprofloxacin removal from water using boron nitride (B12N12) nanocage, Surf. Interf. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022002504
9354 Zhao-yang Yin, Wei Huang, Ya-qun Dong, et al., An unusual reaction of 1,1-diamino-2-nitro-2-(1H-triazol-5-yl)ethene and hydrazine: The synthesis of a dihydrotetrazine bridged energetic compound, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S2666647222000343
9355 Juri Goswami, Shahnaz S.Rohman, Ankur K.Guha, et al., Phosphoric acid assisted synthesis of fluorescent carbon dots from waste biomass for detection of Cr(VI) in aqueous media, Mater. Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0254058422004394
9356 Yi Gao, Bo Dong, Kaihua Wen, Yang Zhao, The role of intermolecular interactions of aromatic sandwich dimer ligands for the half-titanocene catalysts: Theoretical study, Chem. Phys., 559, 111556 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422001112
9357 A. Jeelani, S.Muthu, P. Ramesh, Ahmad Irfan, Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent, J. Mol. Liq., 358, 119166 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222007048
9358 Hao Sun, Hu Long, Yi Wu, et al., Research on the evaluation method of eco-friendly gas in the application of high voltage circuit breaker, 2022 6th International Conference on Electric Power Equipment - Switching Technology (ICEPE-ST) https://ieeexplore.ieee.org/abstract/document/9757096
9359 Xian’e Li, Qilun Zhang, Jianwei Yu, et al., Mapping the energy level alignment at donor/acceptor interfaces in non-fullerene organic solar cells, Nat. Commun., 13, 2046 (2022) https://www.nature.com/articles/s41467-022-29702-w
9360 Jing Li, Youru Yao, Xin Hu, et al., Inactivation Mechanism of Algal Chlorophyll by Allelochemical Quercetin, B. Environ. Contam. Tox. (2022) https://link.springer.com/article/10.1007/s00128-022-03524-4
9361 Rui Liu, Rui Wang, Danhui Li, et al., The generality of uncooperative and cooperative effects in elementaryh ydrogen-bonded systems, Arxiv (2022) https://arxiv.org/ftp/arxiv/papers/2204/2204.07748.pdf
9362 Yu Wang ,Wanwan Zheng ,Lingfeng Zhang, et al., Constructing planar C−N bond-linked bi-triazole high-energy explosives via the formation of salts, Bulletin of the Chemical Society of Japan (2022) https://www.journal.csj.jp/doi/abs/10.1246/bcsj.20220060
9363 Weili Zhang, Yang Lu, Lei Wan, et al., Engineering a passivating electric double layer for high performance lithium metal batteries, Nat. Commun., 13, 2029 (2022) https://www.nature.com/articles/s41467-022-29761-z
9364 Xinmiao Liu, Li Sheng, Al-embedded C2N: DFT Study on a Promising Catalyst for CO Oxidation, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d1nj05689a/
9365 Zeynep Aktaş, Gamze Tanriver, Pierre Quinodoz, et al., Formation of Keteniminium Salts: Mechanistic Aspects and Substituent Effects, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/625af94debac3aca9ad76f27
9366 Maciej Spiegel, Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity, J. Chem. Inf. Model. (2022) https://pubs.acs.org/doi/full/10.1021/acs.jcim.2c00104
9367 Zhe Zhang, Mengyang Li, Gao-Lei Hou, Hong Gao, Substitution-induced Nonplanarity of 3-Fluorothioanisole in the First Electronically Excited State, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c01234
9368 Jie Yang, Chengliang Tong, Junmei Qi, et al., Engineering and Structural Insights of a Novel BBI-like Protease Inhibitor Livisin from the Frog Skin Secretion, Toxins, 14, 273 (2022) https://doi.org/10.3390/toxins14040273
9369 Tang Tianyu, Wang Wenjing, Lu Limin, et al., Theoretical Study on UV Spectrum and Active Site of Penicillin, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1539159/v1
9370 Dakota M. Merriles, Kimberly H. Tomchak, Christopher Nielson, Michael D. Morse, Early Transition Metals Strengthen the B2 Bond in MB2 Complexes, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.1c13709
9371 Yuxiang Mai, Bin Du, Yushun Zhao, et al., Modulation of Epoxy Polymer Trapping Energy Levels by Fluorinated Diluents to Improve Insulation Properties, IEEE Transactions on Dielectrics and Electrical Insulation (2022) https://ieeexplore.ieee.org/abstract/document/9758670
9372 Xunchao Zhang, Junqing Li, Lihua Kang, et al., Theoretical study on the synthesis of vinyl acetate from acetylene and acetic acid over nonmetallic catalysts with different carbon-nitrogen ratios, Mol. Catal., 524, 112299 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122001857
9373 Tian Lu, Qinxue Chen, Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in Multiwfn Program, Chapter 31 of Conceptual Density Functional Theory. Towards a New Chemical Reactivity Theory (2022) https://doi.org/10.1002/9783527829941.ch31
9374 Xiang Xu, Yi Shen, Yue Shu, et al., Synthesis and application of poly methyl indole-4-carboxylate with blue light blocking properties, Eur. Polym. J., 171, 111198 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0014305722002026
9375 Qi Sun, Weixing Chen, Ning Ding, et al., Unraveling the direct effect of hydrogen bonding on density and thermostability of energetic materials through isomerism, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722020344
9376 Wanting Zhao, Chunlei Wei, Yuandong Cui, et al., Efficient demethylation of lignin for polyphenol production enabled by low- cost bifunctional protic ionic liquid under mild and halogen-free conditions, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722019817
9377 Feixiang Ji, Zibo Wu, Mengqi Wang, et al., New insights into the excited state intramolecular proton transfer (ESIPT) competition mechanism for different intramolecular hydrogen bonds of Kaempferol and Quercetin in solution, J. Lumin. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322001892
9378 Jing Li, Pu Wang, Yong Pei, Ligand Shell Isomerization Induces Different Fluorescence Origins of Two Au28 Nanoclusters, J. Phys. Chem. Lett., 13, 3718 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c00539
9379 Gaofeng Zhou, Runyu Zhou, Yiqing Liu, et al., Efficient degradation of sulfamethoxazole using peracetic acid activated by zero-valent cobalt, J. Environ. Chem. Eng., 10, 107783 (2022) https://www.sciencedirect.com/science/article/abs/pii/S221334372200656X
9380 Denghua Zhang, Xihao Zhang, Chao Luan, et al., Zwitterionic Interface Engineering Enables Ultrathin Composite Membrane for High-rate Vanadium Flow Battery, Energy Storage Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S240582972200229X
9381 Yu-Jin Li, Yu-Jie Hao, Ke Jiang, et al., Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMgn− (n = 2–12) DFT study, Comput. Mater. Sci., 210, 111444 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927025622002105
9382 Akito Kitabayashi, Sho Mizushima, Kosuke Higashida, et al., Insights into the Mechanism of Enantioselective Copper-Catalyzed Ring-Opening Allylic Alkylation of Cyclopropanols, Adv. Synth. Catal. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.202200157
9383 Emanuel Paula Magalhães, Naiara Dutra Barroso Gomes, TiagoAraújo de Freitas, et al., Chloride substitution on 2-hydroxy-3,4,6-trimethoxyphenylchalcones improves in vitro selectivity on Trypanosoma cruzi strain Y, Chem.-Biol. Interact. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009279722001259
9384 Su Hong Liu, Ya Jie Qi, Yu Zhu Jin, et al., Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms, Comput. Mater. Sci., 210, 111440 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927025622002063
9385 S. Selvakumari, C. Venkataraju, S. Muthu, Ahmad Irfan, D. Shanthi, Donor acceptor groups effect, polar protic solvents influence on electronic properties and reactivity of 2-Chloropyridine-4-carboxylic acid, J. Ind. Chem. Soc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222001406
9386 Wen Zhong, Zhipeng Yin, Liying Wang, et al., Structural and mechanistic study of antimonite complexation with organic ligands at the goethite-water interface, Chemosphere (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522011754
9387 Abdelkarim Chaouiki, Da In Han, Young Gun Ko, Computational molecular-level prediction of heterocyclic compound–metal surface interfacial behavior, J. Colloid Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722006671
9388 Yajie Zhang, Min Ma, Changjiao Shang, et al., Theoretical Study on the Atom-Substituted Quinazoline Derivatives with Faint Emission as Potential Sunscreens, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c00316
9389 Yewei Huang, Jingyun Yan, Xiuli Sun, et al., Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study, Struct. Chem. (2022) https://link.springer.com/article/10.1007/s11224-022-01944-w
9390 Tian-Zhu Guan, Ning Li, Ya Gao, et al., Mechanism evaluation of the interactions between bisphenol AP and bovine serum albumin based on multi-spectroscopy, wavefunction analysis, and molecular docking, Chin. J. Anal. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1872204022000548
9391 Jalaja B. Pandya, Satyam M. Shinde, Prafulla K. Jha, Unveiling the nature of interactions in the supramolecular complex of Cucurbit [7-8] uril with ascorbic acid, dopamine and uric acid for biosensing applications: a computational study, Struct. Chem. (2022) https://link.springer.com/article/10.1007/s11224-022-01945-9
9392 Zhong-Ping Cheng, Xiao-Bo Li, Qun-Yan Wu, et al., Theoretical insights into the reduction mechanism of neptunyl nitrate by hydrazine derivatives, Radiochim. Acta (2022) https://www.degruyter.com/document/doi/10.1515/ract-2021-1120/html
9393 Tongtong Wang, Dalal Z. Husein, Novel synthesis of multicomponent porous nano-hybrid composite, theoretical investigation using DFT and dye adsorption applications: disposing of waste with waste, Environ. Sci. Pollut. R. (2022) https://link.springer.com/article/10.1007/s11356-022-20050-2 (Multiwfn was not properly cited!)
9394 Shourya Gupta, Sumangla Arora, Aditesh Mondal, et al., A Copper(II)-Nitrite Complex Hydrogen-Bonded to a Protonated Amine in the Second-Coordination-Sphere, Eur. J. Inorg. Chem. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202200105
9395 Weisheng Yu, Kaiyu Zhang, Jianjun Zhang, et al., Efficient lamellar two-dimensional proton channels derived from dipole interactions in a polyelectrolyte membrane, AIChE J. (2022) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17731
9396 T Liu, F Yan, J Zhang, B Jin, Application of Terahertz Spectroscopy in the Detection of Carbohydrate Isomers, in Advances in Precision Instruments and Optical Engineering, https://books.google.com.hk/books?hl=zh-CN&lr=&id=MWBsEAAAQBAJ&oi=fnd&pg=PA345&dq=multiwfn&ots=zfzCSLRyH1&sig=qHeqXeG4etBCa2BcnU81UQ0RUDo&redir_esc=y&hl=zh-CN&sourceid=cndr#v=onepage&q=multiwfn&f=false
9397 Yuhang Yao, Guangliu Ran, Chun-Liang Hou, et al., Nonaromatic Organonickel(II) Phototheranostics, J. Am. Chem. Soc. 144, 7346 (2022) https://pubs.acs.org/doi/10.1021/jacs.2c00710 (Multiwfn was not correctly mentioned and cited!)
9398 M.J. Bezbaruah, P. Barukial, B. Ahmed, et al., Physicochemical Properties and Structural Analysis of Some Organic Solvent (OS)-Water Systems: A Quantum Mechanical Study, Phys. Chem. Res., 10, 559 (2022) https://www.physchemres.org/article_148721_0c9636f4e27ada732d216d095a58e37e.pdf
9399 Sheryl Cherian Parakkal, Riya Datta, S. Muthu, et al., COMPUTATIONAL INVESTIGATION INTO STRUCTURAL, TOPOLOGICAL, ELECTRONIC PROPERTIES, AND BIOLOGICAL EVALUATION OF SPIRO[1H-INDOLE-3,2'-3H-1,3-BENZOTHIAZOLE]-2-ONE, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222007723
9400 Yufang Shi, Jidong Jia, Jinyu Sun, et al., Study of ultrafast nonlinear optical response and transient dynamics of pyrene derivatives with intramolecular charge transfer characteristics, Opt. Mater., 128, 112378 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925346722004128
9401 Sujun Ji, Zhiling Ding, Jinfeng Zhao, Daoyuan Zheng, Substituent control of dynamical process for excited state intramolecular proton transfer of benzothiazole derivatives, Chem. Phys., 560, 111568 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422001239
9402 Tamashi Ghosh Dastidar, Kousik Ghosh, Michael G.B. Drew, et al., Estimation of the ability of the π-system of pseudohalides (azide and thiocyanate) to participate in CH···π interactions in cyclic hetero-tetranuclear cobalt(III)/sodium and linear trinuclear mixed valence cobalt(III/II/III) complexes, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722002145
9403 Diae Nebbach, Fatima Agda, Tahar Lakhlifi, et al., Designing new donors organic compounds with IDIC core for photovoltaic application, Optik (2022) https://www.sciencedirect.com/science/article/abs/pii/S0030402622005290
9404 Yilin Wang, Chenxi Wang, Li Zhang, et al., An Ultra-sensitive Kaempferol Electrochemical Sensor Based on Flower-like ZIF-8 Pyrolysis-derived ZnWO4/Porous Nanocarbon Composites, Microchem. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22003472
9405 Bin Hu, An-shuai Cheng, Wen-luan Xie, et al., The oxalic acid-assisted fast pyrolysis of biomass for the sustainable production of furfural, Fuel, 322, 124279 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122011310
9406 Peng-Fei Li, Hua-Jin Zhai, Structures and chemical bonding of boron-based B12O and B11Au clusters. A counterexample in boronyl chemistry, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01277d/
9407 Qiang Zhang, Juan Chen, Xin Gao, et al., In-depth insight into the mechanism on photocatalytic synergistic removal of antibiotics and Cr (Ⅵ): The decisive effect of antibiotic molecular structure, Appl. Catal. B, 313, 121443 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322003848
9408 Xiejing Luo, Chenhao Ren, Junsheng Wu, et al., Experimental and computational insights into self-assembly sodium oleate on anodized aluminum interface in electric field, Corros. Sci., 203, 110334 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010938X22002529
9409 Mariya V. Grudova, Alexander S. Novikov, Alexey S. Kubasov, et al., Aurophilic Interactions in Cationic Three-Coordinate Gold(I) Bipyridyl/Isocyanide Complex, Crystals, 12, 613 (2022) https://www.mdpi.com/2073-4352/12/5/613/htm
9410 Rui Yu, Gai-ru Yan, Yu-qian Liu, Zhong-hua Cui, Two-layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26871
9411 Ziqi Zhao, Yulong Liu, Youquan Zhang, et al., Fabricating hypercrosslinked aromatic-rich starch urethane polymer with enhanced adsorption performance for separation of acetophenone and 1-phenylethanol, React. Funct. Polym., 175, 105272 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1381514822001146 (Multiwfn was not properly cited!)
9412 Li-Qi Qiu, Zhi-Wen Yang, Xiangyang Yao, et al., Highly Robust Rhenium(I) Bipyridyl Complexes Containing Dipyrromethene-BF2 Chromophores for Visible Light-Driven CO2 Reduction, ChemSusChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cssc.202200337
9413 Jiaheng Mo, Weijian Wu, Shijie Shan, et al., A systematic study on Zn(II)-Iminocarboxyl complexation applied in supramolecular PDMS networks, Polymer, 250, 124896 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122003846
9414 Doohyun Baek, Huijeong Ryu, Hyungwoo Hahm, et al., Palladium Catalysis Featuring Attractive Noncovalent Interactions Enabled Highly Enantioselective Access to β-Quaternary δ-Lactams, ACS Catal., 12, 5559 (2022) https://pubs.acs.org/doi/abs/10.1021/acscatal.2c00541
9415 Yiqun Chen, Guochang Li, Yu Zeng, et al., Boosting faradaic efficiency of CO2 electroreduction to CO for Fe-N-C single site catalysts by stabilizing Fe3+ sites via F-doping, Nano Res. (2022) https://doi.org/10.1007/s12274-022-4441-0
9416 S.V. Aswathy, I. Hubert Joe, K.B. Rameshkumar, Spectroscopic, quantum chemical and molecular docking studies on friedelin, the major triterpenoid isolated from Garcinia imberti, J. Mol. Struct., 1263, 133152 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008122 (Multiwfn was not properly cited!)
9417 Valbonë Mehmeti, Makfire Sadiku, A Comprehensive DFT Investigation of the Adsorption of Polycyclic Aromatic Hydrocarbons onto Graphene, Computation, 10, 68 (2022) https://www.mdpi.com/2079-3197/10/5/68/htm
9418 Ruoxi Liu, Leyao Wang, Suneng Liu, et al., Quantum Chemistry Research on an Inorganic Chemistry Problem: Structure Search and Properties of P42- Clusters, Univ. Chem. (2022) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX202112011
9419 R. Muthukumar, M. Karnan, N. Elangovan, et al., Synthesis, Experimental antimicrobial activity, Theoretical Vibrational analysis, quantum chemical modeling and Molecular Docking Studies of (E)-4-(benzylideneamino)benzenesulfonamide, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008444 (Multiwfn was not properly cited!)
9420 Xingyue Wang, Chunhui Ma, Chenqi Zhao, et al., Synthesis and Crystal Structure of a New Hexavanadate Hybrid with Alkynyl Ligands, J. Chem. Crystallogr. (2022) https://link.springer.com/article/10.1007/s10870-022-00943-3
9421 Wenmin Xiao, Jie Yu, Jingfan Xin, et al., Theoretical Study on Nonlinear Optical Properties of M3-Phenalenyl and M3O-Phenalenyl (M = Li, Na, K) Molecules, Russ. J. Phys. Chem. A, 96, S95 (2022) https://link.springer.com/article/10.1134/S0036024422140291
9422 Alvina Rasool, Saba Zahid, Nada Alfryyan, et al., Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000833
9423 Liping Liu, Xianjie Chen, Yongqiang Chai, et al., Highly efficient photocatalytic hydrogen production via porphyrin-fullerene supramolecular photocatalyst with donor-acceptor structure, Chem. Eng. J., 444, 136621 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722021167
9424 Yue-Hong Yin, Jing Chen, The structures and properties of Mon (n = 2 15) cluster, Comput. Theor. Chem., 1212, 113720 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001335
9425 Xiaochuan Guo, Chaoxia Guo, YujingXing, et al., A novel Schiff base sensor through “off-on-off” fluorescence behavior for sequentially monitoring Al3+ and Cu2+, J. Photochem. Photobiol. A, 430, 113990 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022002192
9426 Haoyuan Chen, Computational study of Brønsted acidity in the metal–organic framework UiO-66, Chem. Phys. Lett., 800, 139658 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003256
9427 Ghazala Khanum, Anuj Kumar, Meenakshi Singh, et al., Density functional studies and spectroscopic analysis (FT-IR, FT-Raman, UV–visible, and NMR) with molecular docking approach on an anticancer and antifungal drug 4-hydroxy-3-methoxybenzaldehyde, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022007943
9428 Yonggang Yang, Qi Zhang, Yang Liu, et al., Ultrafast dynamics of dual fluorescence of 2-(2′-hydroxyphenyl) benzothiazole and its derivatives by femtosecond transient absorption spectroscopy, J. Lumin, 248, 118922 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322001971
9429 Zhongwei Tan, Xingguo Xu, Yu Wan, et al., Efficient recovery of aromatic compounds from the wastewater of styrene monomer and propylene oxide co-production plant via hypercrosslinked aryl-rich starch-β-cyclodextrin polymeric sorbent, Chin. J. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1004954122001690
9430 Aqi Xu, Rui Chang, Qiujin Zhu, Effect of electrical stimulation on red meat Neu5Gc content reduction: a combined experimental and DFT study, Food Sci. Hum. Well., 11, 982 (2022) https://www.sciencedirect.com/science/article/pii/S2213453022000271
9431 Guokun Xie, Sen Hao, Ningning Wang, Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with sodium atom, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2068459 (Multiwfn was not properly cited!)
9432 Mengjie Wang, Lanping Dang, Wan Xu, et al., Thiophene/selenophene-based S-shaped double helicenes: regioselective synthesis and structures, Beilstein Archives (2022) https://doi.org/10.3762/bxiv.2022.29.v1 (Multiwfn was not properly cited!)
9433 Jibao Deng, Hefei Wang, Haisheng Zhan, et al., Catalyzed degradation of polycyclic aromatic hydrocarbons by recoverable magnetic chitosan immobilized laccase from Trametes versicolor, Chemosphere (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522012462 (Multiwfn was not properly cited!)
9434 Prasanta Kumar Bhaumik, Rosa M. Gomila, Antonio Frontera, et al., Insight into non-covalent interactions in a [Cu(N3)4]2- bridged hetero-pentanuclear copper(II)/sodium complex with special emphasis on the strong CH···π[Cu(N3)4] interactions, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d2nj00614f
9435 Yuehua Deng, Yuchen Chen, Fang Xie, et al., Minoxidil Multi-Component Crystals with Aromatic Carboxylic Acids: Theoretical Calculation and Structural Analysis, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00339
9436 Mei-Yan Gao, Zirui Wang, Qiao-Hong Li, et al., Black Titanium-Oxo Clusters with Ultralow Band Gaps and Enhanced Nonlinear Optical Performance, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.2c00765
9437 Jihao Zhao, Weiqiang Tang, Xiaofei Xu, et al., Adsorption energy of bonding agent on nano-filler in polymer composites, CIESC J. (2022) http://hgxb.cip.com.cn/CN/10.11949/0438-1157.20220097
9438 Lu Liu, Yueming Yu, Yu Yu, et al., Drug-nutrient cocrystallization-driven strategy towards self-assembly of milrinone and ferulic acid provides an exemplification in perfecting in vitro/vivo characteristics of anti-heart failure drugs, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj01509a/
9439 Kaidi Yang, Fuqiang Bi, Junlin Zhang, et al., Comparative Research on Promising Energetic 1,3-Diazinane and 1,3-Oxazinane Structures, Arabian J. Chem. (2022) https://www.sciencedirect.com/science/article/pii/S1878535222002635 (Multiwfn was not properly cited!)
9440 F. Yahia Cherif, D. Hadji, N. Benhalima, Molecular Structure, Linear, and Nonlinear Optical Properties of Piperazine-1,4-Diium Bis 2,4,6-Trinitrophenolate: A Theoretical Investigation, Phys. Chem. Res., 11, 33 (2023) https://doi.org/10.22036/pcr.2022.330752.2035
9441 Peng Hu, Jingyi Shao, Guangsheng Qian, et al., Removal of tetracycline by aerobic granular sludge from marine aquaculture wastewater: A molecular dynamics investigation, Bioresource Technol., 355, 127286 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0960852422006150
9442 Zhenxing Cong, Mengmeng Han, Yuanyuan Fan, et al., Ultralong Blue Room-temperature Phosphorescence by Cycloalkyl Engineering, Mater. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qm/d2qm00284a/
9443 Yangyu Zhou, Sudip Pan, Xuelin Dong, et al., Generation and Characterization of the Charge-Transferred Diradical Complex CaCO2 with an Open-Shell Singlet Ground State, J. Am. Chem. Soc., 144, 8355 (2022) https://pubs.acs.org/doi/10.1021/jacs.2c02768
9444 Sheng Fan, Xinru Lu, Haoliang Li, et al., Efficient removal of organophosphate esters by ligand functionalized MIL-101 (Fe): Modulated adsorption and DFT calculations, Chemosphere (2022) https://www.sciencedirect.com/science/article/abs/pii/S0045653522013741
9445 Peng Gao, Min Zheng, Kang Li, et al., Characteristics of nitrogen oxide emissions from combustion synthesis of a CuO oxygen carrier, Fuel Proc. Technol., 233, 107295 (2022) https://www.sciencedirect.com/science/article/pii/S0378382022001357
9446 An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level nucleation mechanism of iodic acid and methanesulfonic acid, Atmos. Chem. Phys., 22, 6103 (2022) https://acp.copernicus.org/articles/22/6103/2022/
9447 Kaizhong Li, Hui Liu, Shuimei Li, et al., The determinants of effective defluorination by the LiAl-LDHs, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222002297
9448 MrinalKanti Dash, Swapan Sinha, Himadri Sekhar Das, et al., H2 storage capacity of Li-doped five member aromatic heterocyclic superalkali complexes; an in silico study, Sustain. Energy Techn., 52, 102235 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213138822002879
9449 Uzitem J. Undiandeye, Hitler Louis, Terkumbur E. Gber, et al., Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril, J. Ind. Chem. Soc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222001625
9450 Ming-Hui Yang, Jun Mao, Jin-Hui Zhu, et al., Wangzaozin A, a potent novel microtubule stabilizer, targets both the taxane and laulimalide sites on β-tubulin through molecular dynamics simulations, Life Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0024320522002831
9451 Tomsmith O. Unimuke, Hitler Louis, Wilfred Emori, et al., Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H-NMR, UV-vis, FT-Raman, FT-IR, and DFT approach, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008523
9452 Jingquan Wang, Min Zheng, Yang Deng, et al., Generality and diversity on the kinetics, toxicity and DFT studies of sulfate radical-induced transformation of BPA and its analogues, Water Res. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0043135422004602 (Multiwfn was not properly cited!)
9453 Barbara Sechi, Alessandro Dessì, Carlo Gatti, et al., Unravelling functions of halogen substituents in the enantioseparation of halogenated planar chiral ferrocenes on polysaccharide-based chiral stationary phases: experimental and electrostatic potential analyses, J. Chromatogr. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021967322002904
9454 Anushka Pahuja, Thayalaraj Christopher Jeyakumar, Francixavier Paularokiadoss, Structural analysis and chemical descriptors analysis of 4-aminopyridine adsorbed on M4 (M = Co, Ni, Cu) clusters: A DFT study, Vietnam J. Chem. (2022) https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202100150
9455 Jiguang Li, Zhiwei Ma, Da Lei, et al., Precisely modulated electrostatic attraction to the recognition site for on-site ultrafast visualization of trace hydrazine, Cell. Rep. Phys. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S2666386422001527
9456 Shiliang Chen, Shuoshuo Lei, Binbin Wu, Weiping Yang, Preparation of graphene-supported-metal-phthalocyanine and mechanistic understanding of its catalytic nature at molecular level, J. Colloid Interf. Sci., 622, 708 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722007512
9457 Chenyu Li, Pen-ji Yan, Yichuan Chen, et al., Spectral Investigation on Single Molecular Optoelectronics of Ladder Phenylenes, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522004322
9458 Renjith Thomas, T. Pooventhiran, Salah M. El-Bahy, et al., Evidence of significant non-covalent interactions in the solution of Levetiracetam in water and methanol, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222008273
9459 Meng-Yao Wu, Fan-Zhi Bu, Yu Yu, et al., The comparison researches of cis/trans-butenedioic acids in regulating solid crystalline forms and improving pharmaceutical properties of antifungal drug econazole, J. Mol. Struct., 1263, 133183 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008407
9460 Hongling Zhang, Qingtong Liu, Yiying Wang, et al., Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity, Chin. J. Chem. Phys., 35, 331 (2022) https://doi.org/10.1063/1674-0068/cjcp2110209
9461 Sasha Gazzari, Paulina Dreyse, Diego Cortés-Arriagada, Iván A.González, Photophysical characteristics of Phenylimidazo(4,5-f)1,10-phenanthroline Rhenium(I) complexes - A theoretical approach to their potential applications in lighting devices, Mater. Sci. Semicond. Proc., 147, 106733 (2022) https://www.sciencedirect.com/science/article/abs/pii/S136980012200275X
9462 Zirun Wang, Xuefeng Jiao, Yuehua Zhao, Xiumei Pan, Computational Redox Chemistry of Functionalized Polycaprolactone as Electrolytes for Lithium Batteries, J. Electroanal. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1572665722003691
9463 Xiaojie Hu, Michael Gatheru Waigi, Bing Yang, Yanzheng Gao, Impact of Plastic Particles on the Horizontal Transfer of Antibiotic Resistance Genes to Bacterium: Dependent on Particle Sizes and Antibiotic Resistance Gene Vector Replication Capacities, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c00745 (Multiwfn was not properly cited!)
9464 Sonika Sharma, Debasish Das, Biswajit Sadhu, Neeraj Sharma, Vanadium(IV) coordination complexes with excellent biological activities: a synthetic, characterization, and density functional theory approach, J. Coord. Chem. (2022) https://www.tandfonline.com/doi/abs/10.1080/00958972.2022.2060744
9465 E. Bravanjalin Subi, D. Arul Dhas, S. Balachandran, I. Hubert Joe, Crystal Growth, Structural, Vibrational, Effects of Hydrogen Bonding(C-H…O and C-H…N), Chemical Reactivity, Antimicrobial Activity, Inhibitory Effects and Molecular Dynamic Simulation of 4-Methoxy-N-(Nitrobenzylidene)-Aniline, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2052116
9466 Zhi-xiang Zhang, Yi-tao Si, Tao Yu, et al., Extra contribution to the crystal stability of insensitive explosive TATB: The cooperativity of intermolecular interactions, Def. Technol. (2022) https://www.sciencedirect.com/science/article/pii/S2214914722000939
9467 Jiangyao Chen, Xu-nuo Miao, Taicheng An, Detection of excited triplet species from photolysis of carbonyls: Direct evidence for single oxygen formation in atmospheric environment, Sci. Total Environ. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0048969722025608
9468 Chenxi Qu, Shuang Deng, Qi Cheng, et al., Theoretical study on aggregation-induced emission of new multi-layer 3D chiral molecules, Mol. Simulat. (2022) https://www.tandfonline.com/doi/abs/10.1080/08927022.2022.2068800
9469 Wen-qian Wu, Ze-yuan Xia, Wang-hua Chen, et al., Melting Effect on the Thermal Hazard of Anthraquinone Dyes Waste: Based on the Thermal Decomposition Characteristics and Quantum Mechanics, Org. Process Res. Dev. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.oprd.1c00493 (Multiwfn was not properly cited!)
9470 Shiqing Huang, Yixin Wu, Linwei Huang, et al., Synthesis, Characterization and Photophysical Properties of Mesoionic N-Heterocyclic Imines, Chem. Asian J. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202200281
9471 Kai Zhang, Xiaofei Wang, Qun Zhang, et al., Insights on Isomeric Emitters with Thermally Activated Delayed Fluorescence: Comparison between Solvent and Crystal State, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522004772
9472 Aneeza Shahzadi, Javed Iqbal, Sahar Javaid Akram, et al., Symmetrical end‐capped molecular engineering of star‐shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells, J. Mol. Model., 28, 132 (2022) https://link.springer.com/article/10.1007/s00894-022-05106-x
9473 Dan Hou, Yu Zhai, Ting-Ting Sun, et al., An intramolecular vibrationally excited intermolecular potential energy surfaces and predicted the near infrared overtone (νOH= 2←0) spectroscopy of H2O–Ne complex, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp01407f
9474 Zhaofeng Yang, Zhenzhu Cao, Lin Cheng, et al., Theoretical Insights on the Two-Dimensional Transitional Metal Trihydroxytriaminophenalenyl for Highly Efficient Carbon Dioxide Electroreduction, J. Electrochim. Soc. (2022) https://iopscience.iop.org/article/10.1149/1945-7111/ac6c52/meta
9475 Cemal Parlak, Özgür Alver, Özge Bağlayan, Ponnadurai Ramasami, Theoretical insights of the drug-drug interaction between favipiravir and ibuprofen: a DFT, QTAIM and drug-likeness investigation, J. Biomol. Struct. Dyn. (2022) https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2066022
9476 Hong Ming Jiang, Yan Fei Hu, Yu Quan Yuan, et al., Structure and Electronic Properties of Neutral and Anionic X-Doped Medium-Sized Mg16 (X = Co, Fe, Ni) Clusters, J. Clust. Sci. (2022) https://link.springer.com/article/10.1007/s10876-022-02269-8
9477 Zakir Ullahab, Aicha Kraimic, HyunJee Kim, Selective Detection of F– ion and SO2 Molecule: An Experimental and DFT Study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222008674
9478 Yu Zhang, Weizhou Wang, Origin of the unexpected attractive interactions between positive σ-holes and positive π-lumps, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001499
9479 K. Upendranath, Talavara Venkatesh, T.N. Lohith, M.A. Sridhar, Synthesis, characterizations of new Schiff base heterocyclic derivatives and their optoelectronic, computational studies with level II & III features of LFPs, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008882 (Multiwfn was not properly cited!)
9480 Siqi Zhuang, Jianhui Jia, Ying Lin, et al., A two-in-one sensing solvent for green extraction and analysis of N-oxide based explosives, Microchem. J., 180, 107542 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0026265X22003708
9481 A. Ramadan Al-Shdefat, Mustafa M. Kadhim, Ahmed B. Mahdi, Theoretical evaluation of poly(amidoamine) dendrimers with different peripheral groups as a purinethol drug delivery system in aqueous medium, Colloids Surf. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S092777652200217X
9482 Alberto Cedillo-Cruz, Diego Martínez-Otero, Joaquín Barroso-Flores, Erick Cuevas-Yañez, α-(1,2,3-Triazolyl)-acetophenone: Synthesis and theoretical studies of crystal and 2,4-dinitrophenylhydrazine cocrystal structures, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008821
9483 Mahmoud A.A. Ibrahim, Rehab R.A. Saeed, Mohammed N.I. Shehata, et al., Unexplored σ-Hole and π-Hole Interactions in (X2CY)2 Complexes (X = F, Cl; Y = O, S), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022008894
9484 Boshu Jiang, Qiming Sun, Bachirou Guene Lougou, et al., Highly-selective CO2 conversion through single oxide CuO enhanced NiFe2O4 thermal catalytic activity, Sustin. Mater. Techno. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2214993722000550 (Multiwfn was not properly cited!)
9485 Dongliang Hu, Xingyu Gu, Guoliang Wang, et al., Performance and mechanism of lignin and quercetin as bio-based anti-aging agents for asphalt binder: A combined experimental and ab initio study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222008480
9486 Xueru Chen, Xue Li, Liang Song, et al., Integrating coral-like morphology into cyano-containing carbon nitride towards efficient photocatalytic H2 evolution and Cr(Ⅵ) reduction, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922017451
9487 S. Ajebli, G. Kaichouh, M. Khachani, H. Babas, et al., The adsorption of Tenofovir in aqueous solution on activated carbon produced from maize cobs: Insights from experimental, molecular dynamics simulation, and DFT calculations, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003438
9488 Aleksei A. Titov, Alexander F. Smol'yakov, Ivan A. Godovikov, et al., The role of weak intermolecular interactions in photophysical behavior of isocoumarins on the example of their interaction with cyclic trinuclear silver(I) pyrazolate, Inorg. Chim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S002016932200216X
9489 Yukang Xiao, Junhua Jian, Ang Fu, et al., Substantially Promoted Energy Density of Li||CFx Primary Battery Enabled by Li+-DMP Coordinated Structure, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c08707
9490 Qian Yang, Colton D. Carlson, Wolfgang Jäger, Yunjie Xu, Conformational Landscape of the Hydrogen-Bonded 1-Phenyl-2,2,2-Trilfuoroethanol···1,4-Dioxane Complex: Dispersion Interactions and Conformational Conversion, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c01667
9491 Hanwen Yan, Feng Huo, Ping Li, Chunshan Li, Mild Catalytic Mechanism of the Mannich Reaction for Synthesizing Methylacrolein by sec-Amine Short-Chain Aliphatic Acid Ionic Liquid Catalysts, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c00774
9492 Mi Feng, Yumeng Wang, Bin He, et al., Chitin-Based Carbon Dots with Tunable Photoluminescence for Fe3+ Detection, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acsanm.2c01512
9493 Mireya Santander-Nelli, Diego Cortés-Arriagada, Luis Sanhueza, Paulina Andrea Dreyse, Dependence between luminescent properties of Cu(I) complexes and electronic/structural parameters derived from steric effects, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00407k/
9494 Fernando Steffler, Roberto Luiz Andrade Haiduke, Successive protonation of Lindqvist Hexaniobate, [Nb6O19]8-: electronic properties and structural distortions, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00607c/
9495 Li Zhang, Hongcen Zheng, Bingdang Wu, et al., Diketone-mediated photochemical reduction of selenite to elemental selenium: Role of carbon-centered radicals and complexation, Chem. Eng. J., 445, 136831 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722023269
9496 Huimin Guo, Xin Liu, Yongce Zhang, et al., Combining Theoretical Investigation with Experiments for Cultivation of Top Innovative Talents: Taking Separation of Alcohols with Gas Chromatography as an Example, Univ. Chem., 36, 2203062 (2022) https://doi.org/10.3866/PKU.DXHX202203062
9497 Chengjun Wu, Jingsheng Miao, Lian Wang, et al., Red and near-infrared emissive palladium(II) complexes with tetradentate coordination framework and their application in OLEDs, Chem. Eng. J., 446, 136834 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722023294 (Multiwfn was not properly cited!)
9498 Yu Zhao, Xixi Cui, Menglu Cui, et al., ESIPT and AIE characteristics of three Schiff base derivatives and the relevant photophysical mechanism analyses, J. Lumin. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322002265
9499 Raza ullah shahBacha, Dong-Mei Su, Qing-Jiang Pan, Nitrogen reduction to ammonia triggered by heterobimetallic uranium-group 10 metal complexes of phosphinoaryl oxides: A relativistic DFT study, Mol. Catal., 525, 112345 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122002310
9500 Shaobing Zhang, Shuning Li, An Ning, et al., Iodous acid-a more efficient nucleation precursor than iodic acid, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00302c/
9501 Rou Wang, Xiaoyun Wu, Yaqian Wu, et al., A new class of deep blue emitting four-coordinate NHC-Cu(I) complexes bearing nonconjugated triazolyl-imidazolylidene-type ligand: Synthesis, photophysical properties and theoretical investigations, J. Photochem. Photobiol. A, 431, 114008 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022002374
9502 Chiging Sonia. Th. Gomti Devi, T. Karlo, DFT study on the structural and chemical properties of Janus kinase inhibitor drug Baricitinib, Mater. Today Proc. (2022) https://www.sciencedirect.com/science/article/pii/S2214785322030449 (Multiwfn was not properly cited!)
9503 Sana Qureshi, Misbah Asif, Hasnain Sajid, et al., Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach, Mater. Sci. Semicond. Proc., 148, 106753 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800122002931
9504 Maryam Munir, Faiza Ahsan, Muhammad Yar, Khurshid Ayub, Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon, Mater. Sci. Semicond. Proc., 148, 106756 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800122002967
9505 X.D. Divya Dexlin, A. Mariappan, D. Deephlin Tarika, et al., DFT Explorations on the Spectral, Non-Covalent Interactions and the invitro analysis of a synthesized Anti-Bacterial Nanocomposite Pure Hydroxyapatite, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022009267 (Multiwfn was not properly cited!)
9506 Xiangyu Liu, Xiaoli Qin, Yonghua Wang, Jinfeng Zhong, Physicochemical properties and formation mechanism of whey protein isolate-sodium alginate complexes: Experimental and computational study, Food Hydrocolloid., 131, 107786 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0268005X2200306X
9507 Ziyong Chen, Jun Yang, Bonding properties of molecular cerium oxides tuned by the 4f-block from ab-initio perspective, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0090214
9508 Ambika Jindal, Pratibha Agarwal, Indresh Verma, et al., Copper(II) Monomer Bearing Phenolate-Based Ligand: Theoretical and Experimental Visions, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2072911
9509 Hao Zeng, Jin-Yun Wang, Lin-Xi Shi, et al., Platinum(II)-Gold(I) Heterotrinuclear Complexes with N,N’-Diarylamine-functionalized Acetylide Ligands for Red Electroluminescence, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi00657j/
9510 Alexey A. Artemjev, Artyom A. Astafiev, Anna V. Vologzhanina, et al. Triarylazoimidazole-ZnII, CdII, and HgII Complexes: Structures, Photophysics, and Antibacterial Properties, Crystals, 12, 680 (2022) https://www.mdpi.com/2073-4352/12/5/680
9511 Manasa Purushotham, Bishwajit Paul, Divya Maldepalli Govindachar, et al., Ortho-Halogen Effects: n → π* Interaction, Halogen Bonding, and Deciphering Chiral Attributes in N-Aryl Glycine Peptoid Foldamers, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022009322 (Multiwfn was not properly cited!)
9512 Steven van Terwingen, Ben Ebel, Ruimin Wang, Ulli Englert, Weaving a 2D net of hydrogen and halogen bonds:cocrystal of a pyrazolium bromide with tetra-fluorodiiodobenzene, Acta Cryst. C (2022) https://journals.iucr.org/c/issues/2022/06/00/oc3013/oc3013.pdf
9513 Ying-Xian Shi, Shen-Hui Li, Zhi-Ping Zhao, Molecular simulations of the effects of substitutions on the dissolution properties of amorphous cellulose acetate, Carbohyd. Polym. (2022) https://www.sciencedirect.com/science/article/abs/pii/S014486172200515X
9514 Ruiqi Wang, Fei Liang, Xin Liu, et al., Heteroanionic Melilite Oxysulfide: A Promising Infrared Nonlinear Optical Candidate with a Strong Second-Harmonic Generation Response, Sufficient Birefringence, and Wide Bandgap, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.2c04422
9515 Atash V. Gurbanov, Maxim L. Kuznetsov, Giuseppe Resnati, et al., Chalcogen and Hydrogen Bonds at the Periphery of Arylhydrazone Metal Complexes, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00322
9516 Yaqi Zhao, Lin Zhang, Yan-Hui Tang, et al., Theoretical Study on Asymmetric Ketone Hydrogenation Catalyzed by Mn Complexes: From the Catalytic Mechanism to the Catalyst Design, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00818a/
9517 Jiahui Du, Yixuan Ma, Jing Ma, et al, Transition Orbital Projection Approach for Excited State Tracking, J. Chem. Phys. (2022) https://doi.org/10.1063/5.0081207
Junwei Zhou, Hongrui Chen, Jianfa Chen, et al., Mechanisms and Kinetics Studies of Butylated Hydroxytoluene Degradation to Isobutene, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c01961
9518 Wen Liu, Lulu Huang, Jin Hu, Xiaopeng Xing, Various Bond Interactions between NO and Anionic Gold Clusters: A Theoretical Calculation, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05213f/
9519 Meijun Chen, Zhong Li, Xusheng Shao, Peter Maienfisch, Bioisosteric-Replacement-Driven Lead Optimization of Tyclopyrazoflor, J. Agric. Food Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.2c00654
9520 Bradha Madhavan, Suvitha A, Ananth Steephen, Branesh Pillai, Novel La1-xCaxTi1-yTayO3-δ perovskites with enhanced conductivity for Solid Oxide Fuel Cell electrodes, J Alloy. Compd. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925838822017613
9521 Ameneh Zaboli, Heidar Raissi, Farzaneh Farzad, et al., Cation-pi interaction: A strategy for enhancing the performance of graphene-based drug delivery systems, Inorg. Chem. Commun. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387700322003501
9522 Cheng-bin Fu, Xue-fang Yu, Bo Xiao, et al., AIE mechanism of 2-(2-hydroxyphenyl) benzothiazole derivatives: CASPT2 and spin-flip study, Dyes Pigments, 204, 110396 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822003187
9523 XuPu Wu, DaSen Ren, Lei Wu, Analysis of Geometric Structure, Electronic Charge Density and Absorption Spectrum of Germanium Sulfide (GeS) under an External Electric Field: A DFT calculation, Int. J. Electrochem. Sci., 17, 220679 (2022) http://electrochemsci.org/papers/vol17/220679.pdf
9524 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Interaction of the Serine Amino Acid with BNNT, BNAlNT, and BC2NNT, Arabian J. Sci. Eng. (2022) https://link.springer.com/article/10.1007/s13369-022-06916-0
9525 Qiushuang Xu, Yanli Liu, Na Lin, et al., Theoretical study on some carbohelicenes dyes with tunable emission wavelength: Optical properties, vibronic effect, quantum yield, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822003291 (Multiwfn was not properly cited!)
9526 L. El Azouzi, H. El Hadki, A. El Hadki, et al., A computational investigation on the adsorption of amoxycillin on graphene oxide nanosheet, Int. J. Environ. Anal. Chem. (2022) https://www.tandfonline.com/doi/abs/10.1080/03067319.2022.2071612 (Multiwfn was not properly cited!)
9527 Chenlu Yan, Xuhai Pan, Min Hua, et al., Study on the fire extinguishing efficiency and mechanism of composite superfine dry powder containing ferrocene, Fire Safety J., 130, 103606 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0379711222000844
9528 Naveen Kosar, Laraib Zari, Khurshid Ayub, et al., Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6, Surf. Interf., 31, 102044 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022003121
9529 Shengwen Wang, Yinxiang Qiu, Molecular simulation investigations on the coating of Al-alloy surface by nano-SiO2-epoxy composite, Curr. Appl. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1567173922001146
9530 Yuan Tang, Zhi Li, Huo Zhang, et al., Chemical bonds and weak interactions of methoxysalicylic acid isomers investigated by terahertz spectroscopy and density functional theory, AIP Advances, 12, 055015 (2022) https://doi.org/10.1063/5.0082819
9531 Bin Bai, Bing Bai, Hui Bai, et al., New mechanistic insights into direct ethylene glycol synthesis from syngas over modified Rh carbonyl catalysts, Fuel, 324, 124500 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122013497
9532 Hira Karim, Shahnaz, Madeeha Batool, et al., A DFT investigation on theranostic potential of alkaline earth metal doped phosphorenes for ifosfamide anti-cancer drug, Appl. Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222011692
9533 Guan Zhang, Jin Li, Xinxin Liang, Zongkuan Liu, Automated Reaction Mechanisms and Kinetics with the Nudged Elastic Band Method-based AMK_Mountain and its Description of the Preliminary Alkaline Hydrolysis of Nitrocellulose Monomer, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/10.1002/jcc.26891 (Multiwfn was not properly cited!)
9534 Innocent Benjamin, Akaninyene D.Udoikono, Hitler Louis, et al., Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022009541
9535 Wei Wang, Xiaodan Miao, Guilong Cai, et al., Enhancing Transition Dipole Moments of Heterocyclic Semiconductors via Rational Nitrogen-Substitution for Sensitive Near Infrared Detection, Adv. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202201600
9536 Guodong Li, Guoxun Ji, Xia Wang, et al., Efficient and selective capture of Xenon over Krypton by a window-cage metal-organic framework with parallel aromatic rings, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622008383
9537 Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis, et al., Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment, Chem. Phys. Impact (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000159
9538 Ededet A. Eno, Justina I. Mbonu, Hitler Louis, et al., Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation, J. Ind. Chem. Soc., 99, 100524 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222001868
9539 Monu Binod Kumar Oram, Biman Bandyopadhyay, Bridging H2O and H2S homomeric clusters via H2O-H2S mixed clusters: Impact of the changing ratio of H2O and H2S moieties, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001530
9540 Guo-Quan Huang, Jun Chen, Yong-Liang Huang, et al., Mixed-Linker Isoreticular Zn(II) Metal–Organic Frameworks as Brønsted Acid–Base Bifunctional Catalysts for Knoevenagel Condensation Reactions, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00941
9541 Yudi Wang, Wenrui Li, Yanfeng Yin, et al., Defective MWCNT Enabled Dual Interface Coupling for Carbon-based Perovskite Solar Cells with Efficiency Exceeding 22%, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202204831
9542 Evgeniy Kvasyuk, Aliaksei Sysa, Sultan Al Saud, et al., Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/VIS) Studies, FMO, QTAIM, ELF, LOL, NBO, NLO and QSAR Analyses of Nelarabine, Biointerf. Res. Appl. Chem., 13, 144 (2023) https://biointerfaceresearch.com/wp-content/uploads/2022/03/BRIAC132.144.pdf
9543 Min Tao, Yang Li, Quan Huang, et al., Correlation between Excited-State Intramolecular Proton Transfer and Electron Population on Proton Donor/Acceptor in 2-(2′-Hydroxyphenyl)oxazole Derivatives, J. Phys. Chem. Lett., 13, 4486 (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c01025
9544 Wei-Lu Ding, Tao Zhang, Yanlei Wang, et al., Machine Learning Screening of Efficient Ionic Liquids for Targeted Cleavage of the β–O–4 Bond of Lignin, J. Phys. Chem. B (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c10684
9545 Shaohang Yuan, Zhiguang Yang, Changjiao Shang, et al., A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals, J. Mol. Model., 28, 155 (2022) https://link.springer.com/article/10.1007/s00894-022-05152-5
9546 Min Liu, Xun Han, Hui Huang, et al., Controllable sensitivity mechanism in an energetic compound of [FeII(Rtrz)6] as a molecular switch, Chem. Phys. Lett., 801, 139682 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003499
9547 Hassan Hashemzadeh, Milad Iranshahy, Mehrdad Iranshahi, Heidar Raissi, In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2, Comput. Biol. Med., 146, 105566 (2022) https://www.sciencedirect.com/science/article/pii/S0010482522003584
9548 Yuangang Xu, Lujia Ding, Dongxue Li, et al., Syntheses, Structures, and Properties of Polynitro-Substituted 5,6-Dihydrodiimidazo[1,2-a:2′,1′-c]pyrazine Energetic Compounds, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00302
9549 Jesni M Jacob, Mahesh Kumar Ravva, Theoretical Insights on Molecular Designing of Hot-Exciton based Thermally Activated Delayed Fluorescence Molecules, Mater. Adv. (2022) https://pubs.rsc.org/en/Content/ArticleLanding/2022/MA/D2MA00039C
9550 SuHong Liu, YaJie Qi, YuZhu Jin, et al., Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters, Results Phys., 38, 105635 (2022) https://www.sciencedirect.com/science/article/pii/S2211379722003424
9551 Jixin Yang, Weixia Hu, Yi jian, et al., Effect of fluorine substitution on properties of hole-transporting materials for perovskite solar cells, Dyes Pigments, 204, 110370 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822002923
9552 Li Zhang, Xin Cheng, Xiang-Hui Li, et al., A DFT study on the adsorption behavior of antiviral Favipiravir drug on BnNn (n = 12, 16, 20, and 24) nanocages: The size effect, J. Mol. Liq., 360, 119388 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222009266
9553 Xinding Yao, Zhenwei Wang, Yue Geng, et al., Hirshfeld surface and electrostatic potential surface analysis of clozapine and its solubility and molecular interactions in aqueous blends, J. Mol. Liq., 360, 119328 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222008662
9554 Jinjin Li, Hongchao Ma, Junyao Shen, et al., Isosorbide-based cyclomatrix polyphosphazene for high-efficient and selective adsorption of cationic dyes: Experimental and computational studies, Appl. Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222012399
9555 Zhanhong Li, Feichen Shen, Rupesh K. Mishra, et al., Advances of Drugs Electroanalysis Based on Direct Electrochemical Redox on Electrodes: A Review, Crit. Rev. Anal. Chem. (2022) https://www.tandfonline.com/doi/abs/10.1080/10408347.2022.2072679 (Multiwfn was not properly cited!)
9556 Mao-Lin Li, Jia-Bin Pan, Qi-Lin Zhou, Enantioselective synthesis of amino acids from ammonia, Nat. Catal. (2022) https://www.nature.com/articles/s41929-022-00779-2
9557 Nea Baus Topić, Nikola Bedeković, Katarina Lisac, et al., Halogen-Bonded Cocrystals of 1,3,5-Triiodo-2,4,6-trifluorobenzene and Structural Isomers of Benzoylpyridine, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/full/10.1021/acs.cgd.2c00382
9558 Hongyu Wang, Zhihui Wang, Guo Zhao, et al., Electrochemical Deoxygenative Barbier-Type Reaction, Org. Lett. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.2c01286
9559 Bingxin Mao, Hui Li, Qian Duan, Jianhua Hou, 2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study, J. Mol. Model., 28, 152 (2022) https://link.springer.com/article/10.1007/s00894-022-05144-5
9560 Xizhe Fu, Yinglin Du, Ligen Zou, et al., Acidified glycerol as a one-step efficient green extraction and preservation strategy for anthocyanin from blueberry pomace: New insights into extraction and stability protection mechanism with molecular dynamic simulation, Food Chem., 390, 133226 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622011888
9561 Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, et al., Asymmetric Coordination Mode of Phenanthroline-like Ligands in Gold(I) Complexes: A Case of the Antichelate Effect, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.2c00287
9562 Zhouyan Li, Xuesong Li, Yang Li, et al., Efficient removal of micropollutants from low-conductance surface water using an electrochemical Janus ceramic membrane filtration system, Water Res. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0043135422005802
9563 Song Liu, Dianmin Zhang, Chuanjia Li, et al., Theoretical Study of Rhodium-Catalyzed Dual C–H Activation to Synthesize C–N Axially Chiral N-Aryloxindoles: Origin of Axial Chirality, Organometallics (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00687
9564 Qiong Wu, Zhonghui Teng, Weihua Zhu, Desensitizing high energy materials HMX and CL-20 by the smallest all carbon compound cyclo[18]carbon: a DFT study, J. Mater. Sci. (2022) https://link.springer.com/article/10.1007/s10853-022-07283-9
9565 Yue Wang, Guijian Zhang, Xin Shi, et al., New insights in the hydrolysis mechanism of carbon disulfide (CS2): a density functional study, Struct. Chem. (2022) https://link.springer.com/article/10.1007/s11224-022-01963-7
9566 Fang Wang, Zhu Nan, Xiaolin Sun, et al., Characterization of degradation behaviors of PLA biodegradable plastics by infrared spectroscopy, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S138614252200525X
9567 Wenlei Qin, Zhixiong Liu, Zhuang Lin, et al., Unraveling the multiple roles of VUV mediated hydroxyl radical in VUV/UV/chlorine process: Kinetic simulation, mechanistic consideration and byproducts formation, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472202558X
9568 Paras, Angat Dhiman, C.N.Ramachandran, Effect of aromatic linkers on thermally activated delayed fluorescence of selected organic molecules, Chem. Phys. Lett., 801, 139711 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003785
9569 Yunjian Cao, Changjiao Shang, Chaofan Sun, Effects of different halogen and chalcogen substitutions on the ESIPT process of benzoxazole derivatives: Theoretical research, Chem. Phys. Lett., 801, 139706 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003736
9570 Ziqi Zhao, Qian Du, Dun Li, et al., Influence of alkali metal Na on coal-based soot production, Fuel, 323, 124327 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122011796
9571 Mafia Rani, Javed Iqbal, Rana Farhat Mehmood, et al., Strategies toward the end-group modifications of indacenodithiophene based non-fullerene small molecule acceptor to improve the efficiency of Organic solar Cells; a DFT study, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001608
9572 Mwadham M. Kabanda, Indra Bahadur, Hydrogen bonding between 1-ethyl-3-methyl-imidazolium dicyanamide ionic liquid and selected co-solvents with varying polarity: A DFT study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222009564
9573 Shakilur Rahman, Karunamoy Rajak, Sabyashachi Mishra, Amit Kumar Das, Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322000948
9574 Ying Liu, Hongkun Zhao, Ali Farajtabar, et al., Acetamiprid in several binary aqueous solutions: Solubility, intermolecular interactions and solvation behavior, J. Chem. Thermodyn., 172, 106828 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021961422001070
9575 Shiying Qi, Chen Wang, Zhiyong Liu, et al., Electrochromic and photovoltaic properties of benzothiadiazole-based donor-acceptor conjugated polymers with oligo(Ethylene glycol) side chains, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822003540
9576 Sheng-Jie Lu, B8C10: A C2v planar polycyclic structure bridged by the central strong Csingle bondC bond and strengthened by the aromaticity, Chem. Phys. Lett., 801, 139715 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003827
9577 Wilfred Emori, Goodness J. Ogunwale, Hitler Louis, et al., Spectroscopic (UV-vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022009747
9578 Yan Chen, Xun-Lei Ding, Luo-Na Yang, et al., Small Practical Cluster Models for Perovskites Based on the Similarity Criterion of Central Location Environment and Their Applications, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp00562j
9579 Chen Lu, Panpan Chen, Cunlei Li, Jingang Wang, Study of Intermolecular Interaction between Small Molecules and Carbon Nanobelt: Electrostatic, Exchange, Dispersive and Inductive Forces, Catalysts, 12, 561 (2022) https://www.mdpi.com/2073-4344/12/5/561/htm
9580 Adenilson Sousa-Silva, Katherine Paredes-Gil, José Milton Elias de Matos, Égil Sá, Singlet Spin State Drives [V]-Carbene To Catalyze Olefin Metathesis: A Computational Analysis, Organometallics (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.1c00699
9581 Zhimei Tian, Chongfu Song, Chang Wang, First principle study on the structures and properties of Agm(Ag2S)6 (m = 3–12) clusters, J. Nanopart. Res., 24, 104 (2022) https://link.springer.com/article/10.1007/s11051-022-05491-7
9582 Bryson A. Hawkins, Elias Najib, Jonathan J. Du, et al., Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01235a/
9583 Yang Wang, Xiao-Lei Xue, Qi Zhang, et al., A hemicyanine-based near-infrared fluorescent probe for vapor-phase hydrazine detection and bioimaging in a complete aqueous media, Spectrochim. Acta A, 279, 121406 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522005558 (Multiwfn was not properly cited!)
9584 Chunhui Li, Hui He, Chenxi Hou, et al., A quantum-chemistry and molecular-dynamics study of non-covalent interactions between tri-n-butyl phosphate and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, J. Mol. Liq., 360, 119430 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222009680
9585 A. Latha, N. Elangovan, K.P. Manoj, et al., Synthesis, XRD, spectral, structural, quantum mechanical and anticancer studies of di(p-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex, J. Ind. Chem. Soc., 99, 100540 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222002023
9586 Vinayakprasanna N Hegde, Jayashankar Jayaprakash, Jyothi Kamareddy Raju, et al., Investigation on Quantum Computational Analysis and Toxicity Prediction of 4-Nitrophenylisocyanate, Lett. Appl. NanoBioSci. (2022) http://nanobioletters.com/wp-content/uploads/2022/03/LIANBS122.045.pdf (Multiwfn was not properly cited!)
9587 Hasnain Sajid, Sidra Khan, Khurshid Ayub, et al., Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia, J. Mol. Model, 28, 161 (2022) https://link.springer.com/article/10.1007/s00894-022-05159-y
9588 Jian Song, Tengfei Guo, Chongyu Huang, et al., Part per Trillion Level DMMP Gas Sensor Based on Calixarene Modified Organic Thin Film Transistor, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472202589X
9589 Jiayu Zhang, Jiayu Lu, Wen Wang, et al., Pyran-based derivative: non-conventional organogel and tri-colored high-contrast mechanochromism, Tetrahedron Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0040403922003148 (Multiwfn was not properly cited!)
9590 Xiaoze Liu, Daren Wu, Jingwen Liu, et al., Characterization of xanthine oxidase inhibitory activities of phenols from pickled radish with molecular simulation, Food Chem. X, 14, 100343 (2022) https://www.sciencedirect.com/science/article/pii/S2590157522001419
9591 Yue Liu, Lishan Gong, Xiao-Yi Yi, et al., Tunable 1,2,3-triazole-N-Oxides towards high energy density materials: theoretical insight into structure-property correlations, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj01002j/
9592 Deepak K. Pandey, Arnulf Materny, Johannes Kiefer, Dheeraj K.Singh, Quantification of the Interactions in Halide-Anion-Based Imidazolium Ionic Liquids, J. Ionic Liq. (2022) https://www.sciencedirect.com/science/article/pii/S2772422022000167
9593 Sahar Javai dAkram, Javed Iqbal, Rana Farhat Mehmood, et al., Impact of side-chain engineering on the A-π-D-π-A type SM-BF1 donor molecule for bulk heterojunction and their photovoltaic performance: A DFT approach, Sol. Energy, 240, 38 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0038092X22003437
9594 Bo Tang, Mingxue Li, Xueyu Wang, et al., Formation of persistent free radicals and reactive chlorine species during photochemical processes of Polychlorophenols: Effect of temperature, humidity and particles, Chem. Eng. J., 446, 137149 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722026390
9595 William Rice, Halogen Bonding: A Computational Chemistry Investigation of the Interaction between Thyroid Hormone and Deiodinase, Thesis of University of Richmond (2022) https://scholarship.richmond.edu/cgi/viewcontent.cgi?article=2620&context=honors-theses
9596 Yingcai Tang, Zhiqiang Chen, Qinxue Wen, et al., Magnetic powdery acrylic polymer with ultrahigh adsorption capacity for atenolol removal: Preparation, characterization, and microscopic adsorption mechanism, Chem. Eng. J., 446, 137175 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722026651
9597 Sudip Bhunia, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay, Exploration of noncovalent interactions in the solid state structures of carboxylate bridged trinuclear mixed valence cobalt complexes using computational tools based on the topological analysis of the electron density, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722002625
9598 Probal Nag, Sivaranjana Reddy Vennapusa, Substitution-independent proton transfer in hydroxychromones, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022002519
9599 Aaron Shah, Huta Banjade, Zhen-Chao Long, et al., Signature of Au as a Halogen, J. Phys. Chem. Lett., 13, 4721 (2022) https://pubs.acs.org/doi/full/10.1021/acs.jpclett.2c00910
9600 Anthony M.S. Pembere, Haiming Wu, Pan An, et al., Guerbet Coupling of Methanol Catalysed by Titanium Clusters, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003864
9601 Swaroop Chandra, Nandalal Mahapatra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan, Unique O═N...O Pnicogen Interactions in Nitromethane Dimers: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c02248
9602 Bo Li, Xin Wu, Shoufeng Zhang, et al., Efficient and stable Cs2AgBiBr6 double perovskite solar cells through in-situ surface modulation, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722026353 (Multiwfn was not properly cited!)
9603 Yan Ding, Kangping Cui, Xueyan Liu, et al., Axial g-C3N4 coordinated iron(III) phthalocyanine mediated ultra-efficient peroxymonosulfate activation for high-valent iron species generation, Appl. Catal. A, 641, 118679 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926860X22002022
9604 Ze Chen, Huilin Cui, Yue Hou, et al., Anion chemistry enabled positive valence conversion to achieve a record high-voltage organic cathode for zinc batteries, Chem (2022) https://www.sciencedirect.com/science/article/abs/pii/S2451929422002248
9605 Farah Manzer Manhas, Aysha Fatima, Indresh Verma, et al., Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, Molecular docking and dynamics simulation studies on Pyridine-2,6-dicarbonyl dichloride, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010304
9606 Yi-Pin Zhang, Shi-Quan Song, Meng-Xi Mao, et al., Efficient circularly polarized photoluminescence and electroluminescence of chiral spiro-skeleton based thermally activated delayed fluorescence molecules, Sci. China Chem. (2022) https://link.springer.com/article/10.1007/s11426-022-1249-7
9607 Austėja Mikalčiūtė, Andrius Gelzinis, Mindaugas Macernis, et al., Structure-Based Model of Fucoxanthin-Chlorophyll Protein Complex: Calculations of Chlorophyll Electronic Couplings, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0092154
9608 Uroosa Sohail, Faizan Ullah, Tariq Mahmood, et al., Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c01796
9609 Sara Rozas, Lorena Zamora, Cristina Benito, et al., A study on monoterpenoid-based natural deep eutectic solvents, Green Chem. Eng. (2022) https://www.sciencedirect.com/science/article/pii/S2666952822000486
9610 Eliana Rita Solórzano, Paolo Pastore, Alessandro Dolmella, et al., Importance of R-CH3⋯O tetrel bonding and vinyl⋯aryl stacking interactions in stabilizing the crystal packing of 2’,4’-dihydroxy-3’-methoxychalcone: Exploration of antileishmanial activity and molecular docking studies, J. Mol. Struct., 1265, 133357 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010134
9611 Yan-Fang Wang, Xin-Yue Ji, Le-Cai Xing, et al., Improved volume variable cluster model method for crystal-lattice optimization: effect on isotope fractionation factor, Geochem. Trans., 23, 1 (2022) https://link.springer.com/article/10.1186/s12932-022-00078-6
9612 Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro, Unraveling the role of the electron-pair density symmetry in reaction mechanism patterns: the Newman-Kwart rearrangement, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj01501c/
9613 Andrey Shishov, Patrycja Makoś-Chełstowska, Andrey Bulatov, Vasil Andruch, Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures, J. Phys. Chem. B (2022) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.2c00858
9614 Yifan Zhang, Xianwei Hu, Ming Lin, et al., Quantum Chemical Calculation on the Decomposition Mechanism of Na3AlF6, Russ. J. Phys. Chem. A, 96, 1035 (2022) https://link.springer.com/article/10.1134/S0036024422050302
9615 Gaiyan Wu, Bingbing Suo, WenliZou, Theoretical studies on the photophysical property of 3DPyM-pDTC in solution and in the solid phase, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422003943
9616 Lijie Peng, Suxu Wang, Xiaoxin Wang, et al., Liquid-Liquid Extraction and Mechanism Exploration for Separation of Mixture 2,2,3,3-Tetrafluoro-1-propanol and Water Using Pyridine-based Ionic Liquids, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010066
9617 Bin Li, Xiaoting Wang, Hui Wang, et al., Influence of the anion base X (X=F−, Cl−, Br−, NO3− and SO42−) on the formation of Chalcogen bonds in Chalcogenodiazoles (Ch=S, Se and Te), J. Mol. Struct., 1265, 133371 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010274
9618 Kewen Fu, Jian Li, Dongkai Qin, et al., Dyeing Thermodynamics and Supramolecular Structure of Lac Red on Protein Fibers, Journal of Textile Science and Technology, 8, 89 (2022) https://www.scirp.org/journal/paperinformation.aspx?paperid=117345
9619 Shaaban K. Mohamed, Youness El Bakri, Dalia A. Abdul, et al., Synthesis, Crystal structure, and a molecular modeling approach to identify effective antiviral hydrazide derivative against the main protease of SARS-CoV-2, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/pii/S002228602201047X
9620 Samaher Chebil, Mourad chemek, Tarek Mestiri, Kamel Alimi, Theoretical enhancement of the electronic and optical properties of a new D-π-A-π-D synthesized donor molecule for a new generation of fullerene-based bulk heterojunction (BHJ) for new organic solar cells devices, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S109332632200105X
9621 SamirKenouche, Claudia Sandoval-Yañez, Jorge I. Martínez-Araya, The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S000926142200375X
9622 Khalid Karrouchi, Ismail Celik, Saad Fettach, et al., Synthesis and investigations of reactive properties, photophysical properties and biological activities of a pyrazole-triazole hybrid molecule, J. Mol. Struct., 1265, 133363 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010195
9623 Liang Lu, Ren-Zhong Li, Xiao-Yang Xu, Interaction of Cysteine with Li+ and LiF in the Presence of (H2O)n (n = 0–6) Clusters, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c01315
9624 Aleksandr S. Kazachenko, Mouna Medimagh, Noureddine Issaoui, et al., Sulfamic acid/water complexes (SAA-H2O(1-8)) intermolecular hydrogen bond interactions: FTIR,X-ray, DFT and AIM analysis, J. Mol. Struct., 1265, 133394 (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602201050X
9625 T. N. Lohith, M. K. Hema, C. S. Karthik, et al., Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010341
9626 Zhenbei Wang, Yun Qian, Ali Farajtabar, Milrinone solubility in aqueous cosolvent solutions revisited: Inter/intra-molecular interactions, enthalpy-entropy compensation, and preferential solvation, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222009904
9627 Narissa Kanlayakan, Rusrina Salaeh, Komsun Chaihan, et al., Tunable fluorescence of Imidazo[1,2‐a]pyridine derivatives with additional proton transfer sites Harnessing excited-state intramolecular double proton transfer: Theoretical insight, J. Lumin. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322002915
9628 Panpan Chen, Mengchen Shi, Xina Liu, et al., Comparison of the binding interactions of 4-hydroxyphenylpyruvate dioxygenase inhibitor herbicides with humic acid: Insights from multispectroscopic techniques, DFT and 2D-COS-FTIR, Ecotoxicol. Environ. Safety, 239, 113699 (2022) https://www.sciencedirect.com/science/article/pii/S0147651322005395
(Multiwfn was not properly cited!)
9629 Chen Lu, Fengli Jiang, Jingang Wang, [6,6]CNB with controllable external electric field deformation: a theoretical study of the structure-function relationship, Mater. Res. Exp. (2022) https://iopscience.iop.org/article/10.1088/2053-1591/ac7382
9630 Dongliang Hu, Xingyu Gu, Fenghua Yang, et al., Atomic mechanisms of separation failure at the asphalt–aggregate interface and its dependence on aging and rejuvenation: Insights from molecular dynamics simulations and DFT calculations, Appl. Surf. Sci., 598, 153775 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0169433222013216
9631 S.Abdel Aal, DFT study of the therapeutic potential of borospherene and metalloborospherenes as a new drug-delivery system for the 5-fluorouracil anticancer drug, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222009953
9632 P. Sangeetha, R. Sangeetha, S. Mullainathan, et al., Molecular docking evaluation and spectroscopic study of 2-amino-1,4-benzenedisulfonic acid using the IEFPCM model, electronic properties of different solvents, J. Ind. Chem. Soc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0019452222002059 (Multiwfn was not properly cited!)
9633 Guangfei Yu, Yiqiu Wu, Hongbin Cao, et al., Insights into the Mechanism of Ozone Activation and Singlet Oxygen Generation on N-Doped Defective Nanocarbons: A DFT and Machine Learning Study, Environ. Sci. Technol. (2022) https://pubs.acs.org/doi/full/10.1021/acs.est.1c08666
9634 Tao Chen, Zongqing Tang, Cong Hu, The combination of terahertz spectroscopy and density functional theory for vibrational modes and weak interactions analysis of vanillin derivatives, J. Mol. Struct., 1265, 133404 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010602
9635 Zhuanfang Jing, Yongquan Zhou, Wenqian Zhang, et al., Structures of 18-Crown-6/Cs+ Complexes in Aqueous Solutions by Wide Angle X-Ray Scattering and Density Functional Theory, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010157
9636 Xueli Cheng, Feng Li, Guozheng Jiao, et al., Interactions and spectroscopic characteristics of propidium dication on soluble graphene oxides, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010584
9637 Xiaoliu Liu, Luguang Liang, Bodeng Wu, et al., Effect of the R126C mutation on the structure and function of the glucose transporter GLUT1: A molecular dynamics simulation study, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001061
9638 Yiming Qin, Shuai Yang, Xinyu You, et al., Carbon nitride coupled with Fe-based MOFs as an efficient photoelectrocatalyst for boosted degradation of ciprofloxacin: Mechanism, pathway and fate, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622008826
9639 Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, et al., Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materials, Phys. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921452622003568
9640 Jiaqing Zang, Lei Cai, Yatao Zou, et al., Self-Healing Perovskite Films Enabled by Fluorinated Cross-Linked Network Targeting Flexible Light-Emitting Diode, Adv. Opt. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202200566 (Multiwfn was not properly cited!)
9641 Iqra Zubair, Rasheed Ahmad Khera, Ayesha Naveed, et al., Designing the optoelectronic properties of BODIPY and their photovoltaic applications for high performance of organic solar cells by using computational approach, Mater. Sci. Semicond. Proc., 148, 106812 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1369800122003511 (Multiwfn was not properly cited!)
9642 Siyuan Ren, Yubing Si, Wei Guo, Yongzhu Fu, Conversion of SeS2 to Organoselenosulfides Enables High-Performance Rechargeable Lithium Batteries, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/full/10.1021/acssuschemeng.2c00586
9643 Ibon Alkorta, John M. C. Plane, Jose Elguero, et al., Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP00021K
9644 George Laffan, New meta-functionalised 1,3-diethynylbenzene Multi-Centre Ruthenium Organometallics, PhD thesis of Australian National University (2021) https://openresearch-repository.anu.edu.au/handle/1885/258416
9645 Yingying Gong, Wanyong Ma, Zhen Xu, Yixuan Wang, Understanding the interaction of N-doped graphene and sulfur compounds in a lithium-sulfur battery – a density functional theory investigation, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d2nj01662a
9646 Xiaosong Xu, Renfa Zhang, Wenxin Xia, et al., Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-Trinitroimidazole, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001164
9647 Yuanyang Ren, Yujia Tan, Zhiwen Cheng, et al., QSAR model and mechanism research on color removal efficiency of dying wastewater by FeCl3 coagulation, Ecotoxicol. Environ. Safety, 240, 113693 (2022) https://www.sciencedirect.com/science/article/pii/S0147651322005334
9648 Xianwu Jing, Lili Chen, Youquan Liu, Ziyi Fu, Molecular Dynamics Simulation of CO2 Hydrate Growth and Intermolecular Weak Interaction Analysis, Chem. Tech. Fuels Oil+ (2022) https://link.springer.com/article/10.1007/s10553-022-01398-0
9649 Yunjian Cao, Changjiao Shang, Zefei Zheng, Chaofan Sun, Substituent derivatives of benzothiazole-based fluorescence probes for hydrazine with conspicuous luminescence properties: A theoretical study, Spectrochim. Acta A, 279, 121449 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522005984
9650 Xinxuan Tang, Cuilian Ding, Shiqi Yu, et al., Synthesis of dielectric polystyrene via one-step nitration reaction for large-scale energy storage, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472202770X
9651 Zhenhui Ren, Huixia Zhang, Liu Yang, et al., Targeted preparation and recognition mechanism of broad-spectrum antibody specific to Aconitum alkaloids based on molecular modeling and its application in immunoassay, Anal. Chim. Acta (2022) https://www.sciencedirect.com/science/article/abs/pii/S0003267022005827 (Multiwfn was not properly cited!)
9652 Banghai Liu, Wanqian Guo, Qishi Si, et al., Atomically dispersed cobalt on carbon nitride for peroxymonosulfate activation: Switchable catalysis enabled by light irradiation, Chem. Eng. J., 446, 137277 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722027668
9653 Xingyu Li, Yuheng Wang, Houfang Lu, et al., Phase Splitting Rules of the Primary/Secondary Amine–Tertiary Amine Systems: Experimental Rapid Screening and Corrected Quasi-Activity Coefficient Model, Ind. Eng. Chem. Res. (2022) https://pubs.acs.org/doi/full/10.1021/acs.iecr.2c00533
9654 Sandrina Oliveira, Nuno Bandeira, Joao P Leal, et al., A new krypton complex – Experimental and computational investigation of the krypton sulphur pentafluoride cation, [KrSF5]+, in the gas phase, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp05814b/
9655 Jiayu Li, Sirui Yang, Ziqi Deng, et al., Ultrafast Study of Substituted-Position-Dependent Excited-state Evolution in Benzophenone-Carbazole Dyads, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01180h/
9656 Ofelia Hernández-Negrete, RogerioR. Sotelo-Mundo, Hilda E. Esparza-Ponce, et al., New hydrate cocrystal of l-proline with 4-acetylphenylboronic acid obtained via mechanochemistry and solvent evaporation: An experimental and theoretical study, J. Solid State Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022459622004078
9657 Areeba Asif, Nimra Maqsood, Zainab Mufarreh Elqahtani, et al., DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001803 (Multiwfn was not properly cited!)
9658 I. K. Petrushenko, K. B. Petrushenko, The passage of alkali metal cations through the pores in phenine and N-doped phenine nanotubes, Surf. Interf. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022003510
9659 Xiao-Xia You, Jing Gao, Ying-Chen Duan, et al., A theoretical analysis on the electron and energy transfer between host and guest materials in phosphor–doped OLED, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022002854
9660 A.H. Udaya Kumar, Mahesha, K.J. Pampa, et al., Structural-property relationship in halogen-bonded Schiff base derivative: Crystal structure, computational and SARS-CoV-2 docking studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010651
9661 Simone Di Muzio, Annalisa Paolone, Olga Russina, Fabio Ramondo, Phenol-cyclohexanol eutectic mixtures: Phase diagram and microscopic structure by experimental and computational studies, J. Mol. Liq., 360, 119492 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010303
9662 Wei Tan, Li Zhu, Longfei Tian, et al., Preparation of cationic hierarchical porous covalent organic frameworks for rapid and effective enrichment of perfluorinated substances in dairy products, J. Chromatogr. A, 1675, 463188 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021967322003818 (Multiwfn was not properly cited!)
9663 Zhaopeng Sun, Luojia Liu, Meng Zhang, Weiwei Huang, Quantitative analysis of molecular surface: systematic application on sodiation mechanism of benzoquinone-based pillared compound as cathode, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi00755j/
9664 Yan Li, Kun Hu, Chao Huang, et al., Improvement of solubility, stability and antioxidant activity of carotenoids using deep eutectic solvent-based microemulsions, Coll. Surf. B, 217, 112591 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927776522002740 (Multiwfn was not properly cited!)
9665 Bo Zheng, Zipeng Liu, Ling Chen, et al., Effect of starch-catechin interaction on regulation of starch digestibility during hot-extrusion 3D printing: Structural analysis and simulation study, Food Chem., 393, 133394 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0308814622013565
9666 Jing Su, Liuyang Wang, Qixin Lu, et al., Alkali Resistance Mechanism of Cyano-containing Heterocyclic Disperse Dyes, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010948 (Multiwfn was not properly cited!)
9667 Ang Jia, He Huang, Zhong-fu Zuo, Yon-jin Peng, Electronic structure and interaction in CH4@C60: a first-principle investigation, J. Mol. Model., 28, 179 (2022) https://link.springer.com/article/10.1007/s00894-022-05172-1
9668 Jun Li, Tao Zhou, Jing Chen, et al., Theoretical studies on 2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine and 1,1-diamino-2,2-Dinitroethylene blending system, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001140
9669 Ru-jing Yu, Yu-ji Liu, Wei Huang, et al., A hybrid of tetrazolium and pentazolate: An energetic salt with ultrahigh nitrogen content and energy, Energ. Mater. Front. (2022) https://www.sciencedirect.com/science/article/pii/S2666647222000380
9670 Wu-Ji Lai, Jia-Hao Lu, Rui Jiang, et al., The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on DFT Calculation, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4393
9671 Jiaojiao Cao, Boxuan Lou, Yue Xu, et al., Direct Crystallization Resolution of Racemates Enhanced by Chiral Nanorods: Experimental, Statistical, and Quantum Mechanics/Molecular Dynamics Simulation Studies, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c01596 (Multiwfn was not properly cited!)
9672 Jamelah S.Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Understanding the mechanism of thioguanine's binding to Ag6 and bimetallic (Ag3–Au3 and Ag3–Cu3) clusters, J. Mol. Struct., 1265, 133415 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010717
9673 Yu-Zhe Wu, Jipeng Xu, Hua-Xiang Li, et al., Enhanced steric effect and desolvation process on organic solvent nanofiltration: A mechanism study for removing anionic dyes, Chem. Eng. J., 446, 137360 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722028480
9674 Ola A. Abu Ali, N.Elangovan, Samy F.Mahmoud, et al., Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide, J. Mol. Struct., 1265, 133445 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011012
9675 Ededet A. Eno, Hitler Louis, Tomsmith O. Unimuke, et al., Synthesis, characterization, and theoretical investigation of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)asmino-4-(2,4-dichlorophenyl)thiazol-5-yl-diazenyl)phenyl as potential SARS-CoV-2 agent, Phys. Sci. Rev. (2022) https://www.degruyter.com/document/doi/10.1515/psr-2021-0161/html
9676 Hongkun Huang, Mengsha Shen, Junjie Fan, et al., DFT study on the disproportionation of methylchlorosilane catalyzed by AlCl3/ZSM-5(4T)@MIL-53(Al) core-shell catalyst, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1657823/v1
9677 Yin Chen, Zhiqing Long, Chengcheng Wang, et al., A lysosome-targeted near-infrared fluorescent probe for cell imaging of Cu2+, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822003941
9678 Can Huang, Yuqing Zhao, Indu Sekhar Roy, et al., Effect of methyl substituents, ring size, and oxygen on bond dissociation energies and ring-opening kinetics of five- and six-membered cyclic acetals, Combust. Flame, 242, 112211 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218022002267
9679 Ramakrishna Krishnan, Kuiwei Yang, Karam Hashem, Jianwen Jiang, Metallated porphyrinic metal−organic frameworks for CO2 conversion to HCOOH: A computational screening and mechanistic study, Mol. Catal., 527, 112407 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122002930
9680 Xuzhou Tian, Mingming Yao, Xinqi Liang, et al., Excited-state regulated electroluminescence performance from thermally-activated delayed fluorescence (TADF) to hybridized local and charge-transfer (HLCT) emission, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822003850
9681 Neelam Chetry, T.Karlo, Th. GomtiDevi, Intermolecular interaction study of Ag-amino acid biomolecular complex using vibrational spectroscopic techniques and density functional theory method, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022010663 (Multiwfn was not properly cited!)
9682 Guang-Jin Shi, Yue-Dong Wang, Zhen-Xing Yu, et al., Large steric hindrance amide modified benzothiadiazole: High contrast mechanochromic luminescence and volatile acid vapor response, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S014372082200393X
9683 Mengnan Li, Jinling Wang, Xiaoyong Xu, et al., Study of Cycloxaprid Co-crystals: Characterization, Theory Calculation, Solubility, and Stability, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/full/10.1021/acs.cgd.2c00394
9684 Mousa Soleymani, Saeedreza Emamian, A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity, J. Mol. Graph. Model., 116, 108240 (2022) https://www.sciencedirect.com/science/article/abs/pii/S109332632200119X
9685 Antonyraj Innasiraj, Balamurugan Andhi, Yakkobu Gnanadeepam, et al., Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone - BPAMC, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011061
9686 Juan Carlos López, Ibon Alkorta, Alberto Macario Farto, Susana Blanco, Characterizing the n→π* interaction of pyridine with small ketones: a rotational study of pyridine···acetone and pyridine···2-butanone, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01611g/
9687 Satoshi Sakai, Akane Fujioka, Koji Imai, et al., Silver-Catalyzed Asymmetric Aldol Reaction of Isocyanoacetic Acid Derivatives Enabled by Cooperative Participation of Classical and Nonclassical Hydrogen Bonds, Adv. Synth. Catal. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.202200327
9688 Shi-Xiong Li, Yue-Ju Yang, De-Liang Chen, Zheng-Wen Long, Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB24− (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni), RSC Adv., 12, 16706 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra02500k
9689 Hengwei Zhang, Zixian Li, Jiarui Liu, Yi Wang, Effect of intermolecular hydrogen bonds on the proton transfer and fluorescence characteristics of 1′-hydroxy-2′-acetonaphthone, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010935
9690 S. Sowrirajan, N. Elangovan, G. Ajithkumar, et al., Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011280
9691 Sávio Fonseca, Lucas Modesto-Costa, Erix Milán-Garcés, et al., Designing a novel organometallic chalcone with an enormous second-harmonic generation response, Mater. Today Commun. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2352492822006213
9692 Zakir Ullh, Jamelah S.Al-Otaibi, Y.Sheena Mary, Hyung Wook Kwon, Computational study of furosemide-piperazine (FS – PZ) and 2,3,5,6-tetramethylpyrazine (FS-TP) co-crystals, J. Mol. Liq., 360, 119537 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010753
9693 S. El Behi, S. Ayachi, S. Znaidia, Computational modeling for the design of new fluorescent organic compounds based on both diketopyrrolopyrrole and nitrobenzofurazan moieties, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010881
9694 Abdelkarim Chaouiki, WailAl Zoubi, Young Gun Ko, Advanced prediction of organic–metal interactions through DFT study and electrochemical displacement approach, J. Magnes. Alloy. (2022) https://www.sciencedirect.com/science/article/pii/S2213956722001062
9695 Ola A. Abu Ali, N. Elangovan, Samy F. Mahmoud, et al., Synthesis, structural features, excited state properties, flouresence spectra, and quantum chemical modeling of (E)-2-hydroxy-5-(((4-sulfamoylphenyl)imino) methyl)benzoic acid, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222010959
9696 İskender Muz, Enhanced adsorption of fluoroquinolone antibiotic on the surface of the Mg-, Ca-, Fe- and Zn-doped C60 fullerenes: DFT and TD-DFT approach, Mater. Today Commun., 31, 103798 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2352492822006560
9697 S. Abdel Aal, D. Awadh, The effect of anchoring group on the performances of metal-free phthalocyanine and metallophthalocyanine dye/titanium dioxide interface for dye-sensitized solar cells, Surf. Interf. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022003571
9698 Andrey A. Buglak, Alexei I. Kononov, Silver cluster interactions with Pterin: Complex structure, binding energies and spectroscopy, Spectrochim. Acta A, 279, 121467 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522006163
9699 Yang Zhou, Qiang Zeng, Hongyan He, et al., Role of methoxy and Cα-based substituents in electrochemical oxidation mechanisms and bond cleavage selectivity of β-O-4 lignin model compounds, Green Energy Environ. (2022) https://www.sciencedirect.com/science/article/pii/S2468025722000929
9700 Helen O. Leung, Mark D. Marshall, Taha Z. Ahmad, et al., The Microwave Spectra and Molecular Structures of the Chiral and Achiral Rotamers of 2,3,3-Trifluoropropene and their Gas-Phase Heterodimers with the Argon Atom, J. Mol. Spectrosc. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022285222000753
9701 Rehana Bano, Sabir Hussain, Muhammad Arshad, et al., Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study, Phys. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0921452622003969
9702 Ioan-Andrei Dascalu, Dragos-Lucian Isac, Sergiu Shova, et al., Structural characterization and computational investigations of three fluorine-containing ligands with a terphenyl core, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011309
9703 Alaka Nanda Pradhan, Bikram Keshari Rout, Jean-François Halet, Sundargopal Ghosh, Metal-rich clusters: synthesis, structure and bonding of metallaboranes featuring µ5-boride and triply bridging borylene units, Inorg. Chim. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0020169322002572
9704 Shehla Gul, Khadijah Mohammedsaleh Katubi, Ijaz Ahmed Bhatti, Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells, Comput. Theor. Chem., 1214 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001918
9705 Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, et al., Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2080726
9706 Jie Fu, Lei Zhang, Wen-Li Yuan, Shuang-Long Wang, et al., Ultrasound-Responsive Ionic Liquid for Selective Phase Transition Extraction of Zr(IV) Ions, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/full/10.1021/acssuschemeng.2c00981 (Multiwfn was not properly cited!)
9707 Anastasiya Yu. Makhaneva, Elena Yu. Zakharova, et al., Metal-Rich Phosphides Obtained from the Lead Flux: Synthesis, Crystal, and Electronic Structure of Sr5Pt12P9 and BaPt3P2, Inorg. Chem. (2022) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c00747
9708 Xia Wu, Davin Tan, Qinglong Qiao, et al., Molecular origins of the multi-donor strategy in inducing bathochromic shifts and enlarging Stokes shifts of fluorescent proteins, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00759b/
9709 Renfa Zhang, Wenxin Xia, Xiaosong Xu, et al., Theoretical study on BTF-based cocrystals: effect of external electric field, J. Mol. Model., 28, 185 (2022) https://link.springer.com/article/10.1007/s00894-022-05178-9 (Multiwfn was not properly cited!)
9710 Yuting Wang, Mingqi Liu, Jiayi Li, et al., Exploring competitive inhibition of a family 10 xylanase derived from Hu sheep rumen microbiota by Oryza sativa xylanase inhibitor protein: In vitro and in silico perspectives, Enzyme Microb. Tech., 160, 110082 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0141022922001016
9711 Sheng-Yi Yang, Zi-Qi Feng, Zhiyuan Fu, et al., Highly Efficient Sky-Blue π-Stacked Thermally Activated Delayed Fluorescence Emitter with Multi-Stimulus Response Properties, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202206861 (Multiwfn was not properly cited!)
9712 Shuai Sun, Lei Wang, Han Xu, Characteristics of graphite oxide membranes with different thickness by low temperature thermal reduction for aqueous EDLC electrodes and hot activation phenomenon, Mater. Res. Bull., 154, 111927 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0025540822001994
9713 A. Saravanapriya, G. Praveena1, Impact of electronegativity on the dihydrogen bond formation in MH...NH complexes, Adv. Appl. Res., 13, 13 (2021) https://indianjournals.com/ijor.aspx?target=ijor:aar1&volume=13&issue=1&article=003
9714 Yanshi Zheng, Junguo He, Shan Qiu, et al., Boosting hydrogen peroxide accumulation by a novel air-breathing gas diffusion electrode in electro-Fenton system, Appl. Catal. B, 316, 121617 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322005586
9715 Sawssan Jaballi, Abderrazek Oueslati, Houcine Ghalla, et al., Investigation of optical, TD-DFT calculation and electrical conductivity in semiconducting [(CH3)NH3]2ZnBr4, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011516
9716 Halina Szatylowicz, Paweł A. Wieczorkiewicz, Tadeusz M. Krygowski, Aromaticity Concepts Derived from Experiments, Sci, 4, 25, (2022) https://www.mdpi.com/2413-4155/4/2/24
9717 Wenjun Xu, Dingfang Hu, Zhaolong Wang, et al., Insight into the Clustering-Triggered Emission and Aggregation-Induced Emission Exhibited by an Adamantane-Based Molecular System, J. Phys. Chem. Lett., 13, 5358 (2022) https://pubs.acs.org/doi/full/10.1021/acs.jpclett.2c01228
9718 Aidan Ingham, Luke Wharton, Tarek El Sayed, et al., H2ampa─Versatile Chelator for [203Pb]Pb2+, [213Bi]Bi3+, and [225Ac]Ac3+, Inorg. Chem. (2022) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c00636 (Multiwfn was not properly cited!)
9719 Shouchun Ma, Dong Yang, Yina Guan, et al., Maximally exploiting active sites on Yolk@shell nanoreactor: Nearly 100% PMS activation efficiency and outstanding performance over full pH range in Fenton-like reaction, Appl. Catal. B, 316, 121594 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322005355
9720 Yan-Zhen Zheng, Xin-Yu Tian, Yu-Cang Zhang, nStructure and hydrogen-bond properties of N-alkyl-N-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide and ethanol: A combination of FTIR and theoretical studies, J. Mol. Struct., 1265, 133488 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011449
9721 Zhe Liu, Yunyun Ding, Xian Li, et al., Revealing the nature of interaction between C1 chemical molecules and flat nano-carbon graphene/graphyne: Direct picture and quantitative description based on first-principles, Surf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0039602822001182
9722 Cristian Guerra, Leandro Ayarde, Mario Duque, Eduardo Chamorro, Photochemically induced 1,3-butadiene ring-closure from the topological analysis of the electron localization function viewpoint, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200217
9723 Amlan J. Kalita, Kangkan Sarmah, Ritam R. Borah, Missing Recipe in the Na-B Bond in NaBH3– Cluster, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202201536
9724 Jinhai Wu, Yu Qiu, Mingzhu Liu, et al., Efficient adsorption of aflatoxin B1 from water with a reusable magnetic covalent organic framework, J. Chem. Technol. Biotechnol. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jctb.7157 (Multiwfn was not properly cited!)
9725 Dwarika Prasad, Rahul Singh, Zaki Safi, et al., De-scaling, experimental, DFT, and MD-simulation studies of unwanted growing plant as natural corrosion inhibitor for SS-410 in acid medium, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722010883
9726 Ye Wang, Chunyu Xin, Lixia Zhu, Chaofan Sun, Influence of intermolecular hydrogen bond interaction on fluorescence mechanism for ESIPT characteristic o-Hydroxybenzaldehyde, Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S030101042200177X
9727 Jing Deng, Anhong Cai, Xiao Ling, et al., Comparison of UV and UV-LED activated for the degradation of O-desmethylvenlafaxine, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222003035
9728 Fangjian Shang, Runze Liu, Meiheng Lv, et al., Unraveling the Key Role of the Benzyl Group in the Synthesis of CL-20 Precursor HBIW, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02161
9729 Yangyu Zhou, Hao Liu, Xiaoyang Jin, et al., Significant π Bonding in Coinage Metal Complexes OCTMCCO- from Infrared Photodissociation Spectroscopy and Theoretical Calculations, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0099789
9730 Xiaomin Qiu, Mengjin Zhou, Zhaoyou Zhu, et al., Comparative study on organic solvents and green solvents in separation of aromatic hydrocarbons/low-carbon alcohols azeotrope by structure–activity relationship, Sep. Purif. Technol., 297, 121498 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622010541
9731 Zhaoxian Tang, Yanjing Gao, Shengling Jiang, et al., Cinnamoylformate derivatives photoinitiators with excellent photobleaching ability and cytocompatibility for visible LED photopolymerization, Prog. Org. Coat., 170, 106969 (2022) https://www.sciencedirect.com/science/article/pii/S0300944022002661
9732 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, et al., Insights into solvation effects, spectroscopic, Hirshfeld Surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/pii/S0167732222011473
9733 Lohith T. N, Hema M. K, Karthik C S, et al., N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011322
9734 Ashok Singh Bahota, Keshav Kumar Singh, Rajesh Kumar, Poonam Tandon, Ab-Initio Simulation of the Interaction of Gold Nanoclusters with Glycine, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011036 (Multiwfn was not properly cited!)
9735 P.V. Navaneethgowda, Yadav D. Bodke, B Manjunatha, K.M. Mussuvir Pasha, Benzothiazole-Isatin Hybrids: Synthesis, Characterization, Computational and Cytotoxic Activity Studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011735
9736 Yan-Zhen Zheng, Yu-Miao Lu, Xin-Yu Tian, et al., Combination of FTIR and DFT to study the regulation law of [EMIM][OAc] on the microstructure of the acetone–methanol azeotrope system, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222011394
9737 Heng Zhang, Jiyong Zheng, Cunguo Lin, Shiling Yuan, Molecular dynamics study on adsorption and desorption of lysozyme above polymer antifouling membranes, Coll. Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722012213
9738 Jianxing Xia, Yi Zhang, Chuanxiao Xiao, et al., Tailoring electric dipole of hole-transporting material p-dopants for perovskite solar cells, Joule (2022) https://www.sciencedirect.com/science/article/abs/pii/S2542435122002392
9739 Nikita A. Shekhovtsov, Mark B. Bushuev, Enol or keto? Interplay between solvents and substituents as a factor controlling ESIPT, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222011497
9740 Na-Na Jiang, Grace Gar-Lee Yue, Peng Li, et al., Discovery of dearomatized isoprenylated acylphloroglucinols with colon tumor suppressive activities in mice via inhibiting NFκB-FAT1-PDCD4 signaling activation, Eur. J. Med. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0223523422004342
9741 Grishma Pindolia, Jalaja Pandya, Satyam Shinde, Prafulla K Jha, Fluorinated copper phthalocyanine as an electron transport material in perovskite solar cell, Int. J. Energy Res. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/er.8211
9742 Rodolfo Izquierdo, Gustavo Chacón, Néstor Cubillán, Hubert Stassen, Do certain imidazolium-based ionic liquid ion pairs/mordenite capture H2S by conformational traps? An ONIOM-DFT study, Micropor. Mesopor. Mat. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387181122003717
9743 Rodrigo Báez-Grez, Ricardo Pino-Rios, Evaluation of Slight Changes in Aromaticity through Electronic and Density Functional Reactivity Theory-Based Descriptors, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02291
9744 Chengkai Zhang, Zhi Wang, Wei-Dan Si, et al., Solvent-Induced Isomeric Cu13 Nanoclusters: Chlorine to Copper Charge Transfer Boosting Molecular Oxygen Activation in Sulfide Selective Oxidation, ACS Nano (2022) https://pubs.acs.org/doi/full/10.1021/acsnano.2c02885
9745 Xiaoning Zhan, YuCheng Jin, Dongdong Qi, et al., General Designing Strategy of Anti-aromatic Porphyrinoids, Chem. Eur. J. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202201125
9746 Witthawat Phanchai, Unnop Srikulwong, Adulvit Chuaephon, et al., Simulation Studies on Signature Interactions between Cancer DNA and Cysteamine-Decorated AuNPs for Universal Cancer Screening, ACS Appl. Nano Mater. (2022) https://pubs.acs.org/doi/full/10.1021/acsanm.2c01337
9747 Famin Yu, Yu Zhu, Yang Gao, et al., Direct assembly between closed-shell coinage metal superatoms, Nano Res. (2022) https://link.springer.com/article/10.1007/s12274-022-4478-0
9748 C. Bhaskar, N. Elangovan, S. Sowrirajan, et al., Synthesis, XRD, Hirshfeld surface analysis, DFT studies, cytotoxicity and anticancer activity of di(m-chlorobenzyl) (dichloro) (4, 7-diphenyl-1,10-phenanthroline) tin (IV) complex, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S002228602201198X
9749 Yao-Dong Song, Qian-Ting Wang, Wei-wei Gao, et al., Effects of solvents on the excited state intramolecular proton transfer in 3-HTC, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4402
9750 Ya Gao, Meng Xu, Changjian Lv, et al., A TD-DFT Study on Photoswitchable Chloride Salts Receptor Based on Acylhydrazone and Crown Ether Embedded Macrocyclic Molecule, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001980
9751 Hossein Sabet-Sarvestani, Shadi Bolourian, Hossein Eshghi, et al., Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001322
9752 Guangzhi Guo, Juning Zhang, Xi Chen, et al., Molecular-dynamics study on the thermodynamic properties of nano-SiO2 particle-doped silicone rubber composites, Comput. Mater. Sci., 212, 111571 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927025622003184
9753 K.V.S. Mani, Chandrika V. Prathyusha, d-glucose and its analogue, d-glucosamine, as potential hydrogen storage materials: A quantum mechanical study, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922023217
9754 Gabriela Molina-Aguirre, Keith H Pannell, Balazs Pinter, Resonance and Electrostatics Making the Difference in Boron- and Aluminum-Halide Structures and Exchange Reactivity, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0094286
9755 Ye-Tao Chen, Xinyi Wen, Jiaxing He, et al., Boosting Near-Infrared Photothermal Conversion by Intermolecular Interactions in Isomeric Cocrystals, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.2c03940
9756 Wei Zhou, Guanbin Wen, Kaiyan Li, et al., Room temperature phosphorescence of heavy-atom-free indole carboxylic acid/polyacrylamide: Low cost, long lifetime and good luminescent efficiency, Dyes Pigments, 205, 110481 (2022) https://www.sciencedirect.com/science/article/abs/pii/S014372082200403X (Multiwfn was not properly cited!)
9757 Chong Wang, Tianai Zhang, Jinlin Luo, et al., Synergistic enhancement of piezocatalysis and electrochemical oxidation for the degradation of ciprofloxacin by PbO2 intercalation material, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S138358662201084X
9758 Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich, The use of 5,10-disubstituted dibenzoazaborines and dibenzophosphaborines as cyclic supports of Frustrated Lewis Pairs for the capture of CO2., ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200204 (Multiwfn was not properly cited!)
9759 Ashley M. Hastings, Debmalya Ray, Sylvia L. Hanna, et al., Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture, Inorg. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00427
9760 mlan J. Kalita, Kangkan Sarmah, Farnaz Yashmin, et al., σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters, Sci. Rep., 12, 10041 (2022) https://www.nature.com/articles/s41598-022-14430-4
9761 Ying Shi, Saier Wang, Man Xu, et al., Removal of neonicotinoid pesticides by adsorption on modified Tenebrio molitor frass biochar: Kinetics and mechanism, Sep. Purif. Technol., 297, 121506 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622010620 (Multiwfn was not properly cited!)
9762 Parimala devi Duraisamy, Praveena Gopalan, Abiram Angamuthu Investigation of N–H⋅⋅⋅H–M Dihydrogen Bonded Interactions in Adenine, Cytosine, Guanine, and Thymine with H–M (M = Li and Na) Complexes: A DFT Study, Russ. J. Phys. Chem. A, 96, 1258 (2022) https://link.springer.com/article/10.1134/S0036024422060176
9763 Yu-Jin Li, Yu-Jie Hao, Ke Jiang, et al., Theoretical study of Ga-doped magnesium mineral based on the atomic cluster level: gas-phase GaMgn- (n=2-12) DFT investigation, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1724302/v1
9764 Pablo Labra-Vázquez, María E. Ochoa, Luis A. Alfonso-Herrera, et al., A Steroidal Molecular Rotor with Fast Solid-State Dynamics Obtained by Crystal Engineering: Role of the Polarity of the Stator, Eur. J. Org. Chem. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202200351
9765 Hong-Lin Liu, Cai Cheng, Ling-Zi Zuo, et al., Strain-boosted hyperoxic graphene oxide efficiently loading and improving performances of microcystinase, iScience (2022) https://www.sciencedirect.com/science/article/pii/S2589004222008835
9766 Xianwei Zhang, Tianzhao Wang, Shisheng Cui, et al., Design of Photosensitive Cobalt Complex Intermediates and Their Application in the Green Syntheses of Molecules Containing the Quinazolin-4(3H)-imine Scaffold, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02987
9767 Dule Hao, Zheng Zhang, Yu Cheng, et al., Rational design of ibuprofen-based redox-responsive anti-cancer polymeric drug delivery systems, J. Mater. Sci. (2022) https://link.springer.com/article/10.1007/s10853-022-07347-w
9768 J. Asghar, S. Sakki, L. Arul, NON-COVALENT INTERACTION STUDIES OF2-CHLOROPHENOL WITH MMA IN BENZENE AT303K USING ULTRASONIC DATA, DFT METHOD, Int. J. Sci. Human. (2022) http://islamiahcollege.edu.in/download/downloads/1606221019537976.pdf#page=123
9769 Wanying Ji, Zhiwei Gao, Yizhao Geng, et al., Gating effects of membrane potential on TMEM16A analyzed using molecular dynamics simulations combined with external electric field, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1729159/v1 (Multiwfn was not properly cited!)
9770 Shihao Zhang, Wenchao Yang, Dingding Jia, et al., Investigation on the Solvent Effect in Vanillin Habit Evolution, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01445
9771 Xinyi Yang, Zhenzhen Cai, Dezhong Li, et al., D-π-A Dual-Mode Probe Design for the Detection of nM-Level Typical Oxidants, Anal. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.2c01894
9772 Rui Li, Jenaidullah Batur, He Bian, et al., Green and Facile Fabrication of Metal Oxide/Red Phosphorus Composite Catalysts for CO2 Photoreduction, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c02723
9773 Yujian Liu, Zetong Ma, Zhaohui Wang, Wei Jiang, Boosting Circularly Polarized Luminescence Performance by a Double π-Helix and Heteroannulation, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.2c04012
9774 Xuejie Li, Xiangquan Zeng, Yu Xi, et al., Effects of non-covalent interactions between pectin and volatile compounds on the flavor release of tomato paste, Food Hydrocolloids (2022) https://www.sciencedirect.com/science/article/abs/pii/S0268005X22004064
9775 Xi-Ya Zhang, Xiang-Yang Lin, Ben-Yue Guo, et al., Efficient synthesis of the promising energetic material precursor 4-azido-3,5-dinitro-1H-pyrazole with high detonation performance, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022011826
9776 Xiao-Qiang Yao, Cheng-Ying Ma, La-Hong Gong, et al., A dinuclear cuprous chloride coordination polymer with grinding triggered luminescence enhancement and temperature dependent luminescent properties, J. Solid State Chem., 313, 123331 (2022) https://www.sciencedirect.com/science/article/abs/pii/S002245962200456X
9777 Emaan Nadeem, Wisha Akram, Rao Aqil Shehzad, et al., Alkaline Earth Metals Doped C2N With Enhanced Non-Linear Optical Properties, Optik (2022) https://www.sciencedirect.com/science/article/abs/pii/S0030402622008269
9778 Cunliang Zhang, Yanmei Liu, Fuqiang Song, Jian Wang, Inter-/intra-molecular interactions, preferential solvation, and dissolution and transfer property for tirofiban in aqueous co-solvent mixtures, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222201203X
9779 Mengting Li, Dongqiang Lin, Shanjing Yao, Qilei Zhang, Study on antibody adsorption and elution performance of carboxyl and hydrophobic groups on mixed-mode ligands, J. Sep. Sci. (2022) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jssc.202200342
9780 Guoxun Zhu, Zhenping Chen, Huacan Song, et al., A theoretical study on the on–off phosphorescence of novel Pt(ii)/Pt(iv)–bisphenylpyridinylmethane complexes, RSC Adv. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra03060h
9781 Tao Li, Wei Fan, Jin Sun, et al., The role of weak C−H·O hydrogen bond in alcohol-water mixtures, J. Raman Spectrosc. (2022) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jrs.6413
9782 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, M. Thirunavukkarasu, Investigations into the electronic properties of lorlatinib, an anti-cancerous drug using DFT, wavefunction analysis and MD simulations, Vietnam J. Chem. (2022) https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202100116 (Multiwfn was not properly cited!)
9783 Mridula Guin, Jyoti Bala Singh, Anjali Sharma, S.Begam Elavarasi, Density functional theory investigation of triazole substituted nitro borazine derivatives as high energy density material, Mater. Today Proceed. (2022) https://www.sciencedirect.com/science/article/pii/S2214785322041992
9784 Fariba Ghaffari, Mohammad Khorsandi, Hemayat Shekaari, Mohammed Taghi Zafarani-Moattar, Experimental and computational study of salt-containing aqueous two-phase system for extraction of analgesic drugs, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1704128/v1
9785 Guomin Sui, Guang Yang, Bao Zhang, Yaqing Feng, Theoretical investigation on two-dimensional monofluorinated phenylethylammonium perovskite, Int. J. Quantum Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26963
9786 Lei He, Yuxian Ji, Jin Cheng, et al., Effect of pH and Cl- concentration on the Electrochemical Oxidation of Pyridine in Low-salinity Reverse Osmosis Concentrate: Kinetics, Mechanism, and Toxicity Assessment, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722031564
9787 Hong-Yang Zhu, Quan-Song Li, Understanding of Photo-induced Reversible Rearrangement from Borepin to Borirane, Chem. Eur. J. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202201360
9788 Xin Jing, Yong Zhao, Quanliang Wang, et al., Effects of additional π-bridges on a terpolymer based on the second acceptor unit of DTBT and the performance of organic solar cells, Polymer, 254, 125089 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122005778
9789 Piotr Matczak, Stephan Kupfer, Grzegorz Mlostoń, et al., Metal–ligand bonding in tricarbonyliron(0) complexes bearing thiochalcone ligands, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/nj/d2nj01315k
9790 Amanjot, Raj Kumar, Amritpal Singh, et al., Comparative computational studies for nucleophilic aromatic substitution of dinitro-substituted benzannulated heterocycles with 1H-1,2,3-triazole, Struct. Chem. (2022) https://link.springer.com/article/10.1007/s11224-022-01993-1 (Multiwfn was not properly cited!)
9791 Ali Umar, Junaid Yaqoob, Muhammad Usman Khan, et al., Doping of superalkali and superhalogen on graphene quantum dot surfaces to enhance nonlinear optical response: An efficient strategy for fabricating novel electro-optical materials, J. Phys. Chem. Solid, 169, 110859 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022369722002876
9792 G.Prathiksha, T.Pooventhiran, Md.Afroz Bakht, Renjith Thomas, Understanding the solvation dynamics of metformin in water using theoretical tools, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012168
9793 Sk. Rameeza Begum, D. Jagadeeswara Rao, K. V. Raghava Rao, et al., Quantum mechanical studies of 5-amino-2-(6-(2-hydroxyethyl)-3-oxononyl) cyclohex-2-enone isolated from a marine algae, Vietnam J. Chem. (2022) https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202100159
9794 Yang-feng Cui, Yun-hai Zhu, Jia-yi Du, et al., A high-voltage and stable zinc-air battery enabled by dual-hydrophobic-induced proton shuttle shielding, Joule (2022) https://www.sciencedirect.com/science/article/abs/pii/S254243512200246X
9795 Hongbin Zhan, Yi Wang, Zhe Tang, Exploring the influence of intermolecular hydrogen bonding on the fluorescence properties of HQCT and HQPH fluorescent chemosensors, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522006862
9796 Lan-Qin Chai, Cheng-Guo Li, Yong-Mei Chai, Ling Zhou, Spectroscopic studies, TD/DFT calculations, electrochemical, antibacterial, and Hirshfeld surface analysis of Ni(II) and Co(III) complexes based on 3-ethoxy salicylaldehyde, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012108
9797 Zhanqin Wang, Yongzhong Jia, Bing Liu, et al., Experimental and theoretical investigations of lithium isotopes separation using 10-hydroxybenzoquinoline, J. Radioanal. Nuc. Chem. (2022) https://link.springer.com/article/10.1007/s10967-022-08378-y
9798 Yupeng Chen, Chong Chen, Xue Li, et al., Hydroxyl-ionic liquid functionalized metalloporphyrin as an efficient heterogeneous catalyst for cooperative cycloaddition of CO2 with epoxides, J. CO2 Util., 62, 102107 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2212982022002268
9799 Muhammad Waqas, Javed Iqbal, Rana Farhat Mehmood, et al., Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001346
9800 Ye Lei, Zhaoyong Li, Guangcheng Wu, et al. A trefoil knot self-templated through imination in water, Nat. Commun., 13, 3557 (2022) https://www.nature.com/articles/s41467-022-31289-1
9801 Chengcheng Zhao, Yanyao Wang, Bofang Shi, et al., Domination of H-Bond Interactions in the Solvent-Triggering Gelation Process, Langmuir (2022) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c00677
9802 Danyang Zhang, Hongjuan Zhu, Chunrui Wang, et al., Three-Photon-Induced Singlet Excited-State Absorption for the Tunable Ultrafast Optical-Limiting in Distyrylbenzene: A First-Principles Study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01753a/
9803 Jingrui Cui, Liying Zhou, Xiaokun Zhang, et al., Revealing the regioselective N-acylation of 5-bromo-2-aminobenzimidazole using experiment and theoretical calculation, Tetrahedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0040402022003386
9804 Huanling Liu, Kai Zhang, Haipei Zou, et al., Theoretical Perspective for the Relationship Between Structures and Luminescent Properties of Red Thermally Activated Delayed Fluorescence Molecules, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01574a/
9805 Xiao-Yang Xu, Ren-Zhong Li, Liang Lu, Yu Cheng, Interaction of Uracil with LiF and Water Studied by Density Functional Theory Study on Anionic Complexes, J. Clust. Sci. (2022) https://link.springer.com/article/10.1007/s10876-022-02296-5
9806 Xuping Yang, Ding Jiang, Xiaoxue Cheng, et al., Adsorption properties of seaweed-based biochar with the greenhouse gases (CO2, CH4, N2O) through density functional theory (DFT), Biomass and Bioenergy, 163, 106519 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0961953422001817
9807 Juan Wang, Shuguang Li, Kang Li, et al., Quantitative surface and Hirshfeld surface analysis of nicorandil molecule and further insight into its solubility in several aqueous protic and aprotic cosolvent solutions, J. Mol. Liq., 362, 119697 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012351
9808 Zhilin Xi, Mengmeng Li, Linping Lu, Lianquan Suo, Mechanism of MnSOD removing peroxy radical for inhibiting coal spontaneous combustion, Fuel, 325, 124967 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122018099
9809 Charles Bernard Nwamba Tessa, Aymard Didier Tamafo Fouegue, Jean Hubert Nono, et al., DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol, Theor. Chem. Acc., 141, 31 (2022) https://link.springer.com/article/10.1007/s00214-022-02895-5
9810 Wisha Akram, Emaan Nadeem, Khurshid Ayub, et al., Enhanced Non-Linear Optical Response of Alkali Metal-Doped Nitrogenated Holey Graphene (C2N), J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012364
9811 Sneha Bince, Shreyas S.Dindorkar, Anshul Yadav, Computational analysis of substituent effect on indole derivatives as potential antibacterial agents, Chem. Phys. Impact, 5, 100088 (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000275
9812 Mohmmad Faizan, Ravinder Pawar, Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26949
9813 Lili Zhao, Sudip Pan, Gernot Frenking, The Nature of the Polar Covalent Bond, J. Chem. Phys. (2022) https://aip.scitation.org/doi/abs/10.1063/5.0097304
9814 Licheng Zhang, Jinfeng Li, Ruirui Liu, et al., Recovery of lithium from salt lake brine with high Na/Li ratio using solvent extraction, J. Mol. Liq., 362, 119667 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012053
9815 Yu-qiong Gao, Yan-yan Rao, Han Ning, et al., Comparative investigation of diclofenac degradation by Fe2+/chlorine and Fe2+/PMS processes, Sep. Purif. Technol., 297, 121555 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138358662201111X
9816 Chen-Chen Liu, Bolin Qiao, Ling-Bo Qu, et al., The regioselectivity of the sulfonylation of tetrazoles: a theoretical view, Org. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qo/d2qo00797e/
9817 Pengrui Zhang, Zixuan Xue, Ciming Wang, et al., Mechanisms of ionic liquids on the enhancement of interfacial transport of lithium ions in crown ether system, J. Clean. Prod. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0959652622023782
9818 Xiangjian Chen, Chuanxi Li, Yingli Ding, et al., Fully Bio-Based and Supertough PLA Blends via a Novel Interlocking Strategy Combining Strong Dipolar Interactions and Stereocomplexation, Macromolecules (2022) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.2c00266
9819 Chao Yuan, Yao Zhou, Yujie Zhu, et al., Improved High-Temperature Electrical Properties of Polymeric Material by Grafting Modification, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c08417 (Multiwfn was not properly cited!)
9820 Lianggen Zhong, Jiguang Li, Baiyi Zu, et al., Highly Retentive, Anti-Interference, and Covert Individual Marking Taggant with Exceptional Skin Penetration, Adv. Sci. (2022) https://onlinelibrary.wiley.com/doi/10.1002/advs.202201497
9821 Qin Ai Wong, Ching Kheng Quah, Xin Ai Wong, et al., Structure-Property Relationship of Three 2-Chloro-4-fluoro Chalcone Derivatives: A Comprehensive Study on Linear and Non-linear Optical Properties, Structural Characterizations and Density Functional Theory, J. Mol. Struct., 1267, 133584 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012406
9822 Shucheng Liu, Qiang Zhou, Gang Li, et al., Removal of O-containing functional groups during hydrothermal treatment dewatering: A combined experimental and theoretical theory study, Fuel, 326, 124971 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122018130
9823 Zhiyuan Su, Fan Fang, Xue Li, et al., Synergistic surface oxygen defect and bulk Ti3+ defect engineering on SrTiO3 for enhancing photocatalytic overall water splitting, J. Coll. Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722010992
9824 Suduweli Kondage Ashen Anuradha, Computational Study of Quorum Quenching of N-Acyl Homoserine Lactones by Ion Pairing to Cations, Msc. dissertation of University of South Dakota (2022) https://red.library.usd.edu/diss-thesis/48/
9825 Wei Du, Junwei Yang, Jige Chen, Haiping Fang, Interlayer spacing control of boron nitride sheets with hydrated cations, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2092040
9826 Rumeng Tian, Xiaojie Ren, Peixin Niu, et al., Development of chromenoquinoline-fused coumarin dyes and their application in bioimaging, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822004521
9827 Xingyi Liu, Yujie Li, Jiafu Xing, et al., Liquid-liquid extraction and mechanism analysis of extracting fuel additive isopropanol from mixture with choline-based deep eutectic solvents as efficient extractants, Fuel, 326, 125048 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122018907
9828 Fredrick C. Asogwa, Ernest C. Agwamba, Hitler Louis, et al., Structural Benchmarking, Density Functional Theory Simulation, Spectroscopic Investigation and Molecular Docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as Castration-Resistant Prostate Cancer Chemotherapeutic Agent., Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000305
9829 Jinchang Yin, Haonan Wu, Jintao Zhang, et al., Quantum Chemical Calculations and Machine Learning Predictions Innovate Synthesis for High-Performance Optical Gold Nanorods, Chem. Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.2c00839
9830 Guang-Jin Shi, Zhen-Xing Yu, Yue-Dong Wang, et al., Imidazobenzothiadiazole: A new multifunction dyes for mechanochromic luminescence, acid responsing and mitochondrial staining, Dyes Pigments, 205, 110531 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822004533
9831 Haichang Zhang, Rui Zhang, Fei Ding, et al., Hydrogen bonding regulation enables indanthrone as a stable and high-rate cathode for lithium-ion batteries, Energy Storage Mater., 51, 172 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2405829722003579
9832 Yajie Zhang, Changjiao Shang, Yunjian Cao, et al., Insights into the photophysical properties of 2-(2′-hydroxyphenyl) benzazoles derivatives: Application of ESIPT mechanism on UV absorbers, Spectrochim. Acta A, 280, 121559 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007089
9833 Yajuan Qu, Yangyang Xin, Ke Xue, et al., Removal intensification of basic and non-basic nitrides from liquid fuels by the optimization design of quaternary ammonium salt green solvents, Fuel, 326, 125093 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122019354
9834 G. BARRIGA – GONZÁLEZ, J. MUÑOZ – ESPINOZA, THERMODYNAMIC AND REACTIVITY ASPECT OF Β-CYCLODEXTRINE INCLUSION COMPLEXES WITH COUMARIN DERIVATIVES, J. Chil. Chem. Soc., 67, 5514 (2022) https://www.jcchems.com/index.php/JCCHEMS/article/download/2085/543
9835 Changjiao Shang, Yajie Zhang, Chaofan Sun, Lingling Wang, Tactfully improve the antioxidant activity of 2′-hydroxychalcone with the strategy of substituent, solvent and intramolecular hydrogen bond effects, 362, 119748 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012867
9836 Jinjie Chang, Chunlin He, Siping Pang, Jean'ne M. Shreeve, N, N’-Methylene-bridged Nitroiodoazoles: Biocidal Compounds with Enhanced Thermal Stability, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722033289
9837 Wenti Guo, Zhigao Huang, Jian-Min Zhang, The Zintl phases compound AEIn2As2 (AE=Ca, Sr, Ba): topological phase transition under pressure, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01764d/
9838 Haiyan Jiang, Lu Bai, Zongxu Wang, et al., Mixed matrix membranes containing Cu-based metal organic framework and functionalized ionic liquid for efficient NH3 separation, J. Membrane Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0376738822005257
9839 Chuanzhi Pu, Daolei Lin, Hongjie Xu, et al., Clarifying the effect of chemical structure on high-temperature resistance of polyimides based on DFT and ReaxFF based molecular dynamic simulation, Polymer (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122006073
9840 Arun Sharma, Aysha Fatima, Manzoor A. Malla, et al., Molecular Docking, Dynamic Simulation and DFT Approach to Noble “2-Hydrazinobenzothiazole” Compound. Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2089176
9841 xiaohang yang, Xinzhe Wang, jiaming yang, et al., Synthesis of Porous Graphitic Carbon Nitride with N3C Nitrogen Vacancy by CaCO3 Template for Improved Photocatalytic H2 Evolution, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02770d/ (Multiwfn was not properly cited!)
9842 Chengna Dai, Min Chen, Wenbo Mu, et al., Highly efficient toluene absorption with π-electron donor-based deep eutectic solvents, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622011741
9843 Yangyang Wang, Shuwen Chen, Ronghao Liu, et al., Toward Green and Efficient Recycling of Au(III), Pd(II) and Pt(IV) from Acidic Medium using UCST-Type Ionic Liquid, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622011765
9844 Yaru Zhen, Shan Jin, Xi Kang, et al., [Pt1Ag37(SAdm)21(Dppp)3Cl6]2+: intercluster transformation and photochemical properties, Inorg. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi01082h/
9845 Bicheng Zhang, Zaitian Cheng, Jianhua Hou, The electronic structures and nonlinear optical properties of Alkali and Alkali earth metal atoms doped C6H6Cl6: A density functional theoretical study, J. Mol. Graph. Model., 116, 108263 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001425
9846 Jie Lv, Xiaoyun Wu, Rou Wang, et al., Schiff base-type Cu(I) complexes containing naphthylpyridyl-methanimine ligands featuring higher light-absorption capability: Synthesis, structures, and photophysical properties, Polyhedron, 224, 116002 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003540
9847 Zhaolong Wang, Xinyu Gou, Qiyuan Shi, et al., Through-Space Charge Transfer: A New Way to Develop High-Performance Fluorescence Sensing Film towards Opto-Electronically Inert Alkanes, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202207619
9848 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, et al., Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations, J. Mol. Struct., 1267, 133633 (2022) https://www.sciencedirect.com/science/article/pii/S0022286022012893
9849 Shiyin Wang, Yue Shen, Xiangyu Zhang, et al., Noncovalent π–π dimerization based on acridine and acid-responsive luminescence switching, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822004491
9850 Wenlian Wang, Huilin Hu, Xueyi Zeng, et al., Bifunctional mechanism and electrochemical performance of self-healing nitrile ether electrolyte additives in 4.5 V LiCoO2/artificial graphite lithium-ion batteries, J. Power Sources, 542, 231799 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0378775322007893
9851 Numan Yuksel, Ahmet Kose, M. Ferdi Fellah, Sensing properties of propylene oxide on Pt and Pd doped graphene sheets: A DFT Investigation, Sens. Actuat. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0924424722003648
9852 Keke Chai, Xingmei Lu, Yongquan Zhou, et al., Hydrogen bonds in aqueous choline chloride solutions by DFT calculations and X-ray scattering, J. Mol. Liq., 362, 119742 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012806
9853 Lewis R. Thomas-Hargreaves, Yu-Qian Liu, Zhong-Hua Cui, et al., Bonding situations in tricoordinated beryllium phenyl complexes, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/10.1002/jcc.26950
9854 Lei Zhang, Rui Sun, Xingyi Wang, et al., Experimental and density functional theory investigation of the NO reduction mechanism by semichars preheated in Ar and CO2/Ar atmospheres, Fuel, 326, 125080 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122019226
9855 C. L. Shiny, A. Rathika, J. D. Deephlin Tarika, et al., Effect of Charge Transfer and Non-Covalent Interactions of the Synthesized NLO Compound p-Nitrophenol Sodium-Bisulfate Using DFT Method, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2092876 (Multiwfn was not properly cited!)
9856 Shijie Wang, Yihang Chen, Yu Jia, et al., DFT and dynamic analysis of glucose alcoholysis conversion to 5-ethoxymethylfurfural and ethyl levulinate, Fuel, 326, 125075 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122019172
9857 Yuanyuan Cui, Yexuan Pu, Dr. Zhiqiang Li, et al., Structures and Photoluminescence Properties of Bis(aromatic amino)-Based Isomers with Biphenyl as Bridge, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202201389
9858 Wenjie Sun, Lei Zhang, Mingkang Liu, et al., Silicone elastomer with simultaneous enhanced healing and electrical resistance via fluorine substitution for actuator dielectrics, Polymer, 255, 125125 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122006139
9859 Xunfan Liao, Wenchao Xie, Zeyao Han, et al., NIR Photodetectors with Highly Efficient Detectivity Enabled by 2D Fluorinated Dithienopicenocarbazole-Based Ultra-Narrow Bandgap Acceptors, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202204255
9860 Shanshan Wang, Yue Wu, Ying Zhang, et al., HF Resistant Porous Aromatic Frameworks for Electronic Special Gases Separation, Langmuir (2022) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.2c01098 (Multiwfn was not properly cited!)
9861 Chenfei Sun, Zhendong Li, Bin Lu, et al., Comparison of π(BB)⋯M bond and luminescence behavior of group 11/12 metal π-diborene complexes: Theoretical investigation, Int. J. Quantum Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26968
9862 P. S. Pradeep Kumar, K. Sunil, B. S. Chethan, et al., Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2093283
9863 Misbah Asif, Hasnain Sajid, Mazhar Amjad Gilani, et al., Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response, Vacuum (2022) https://www.sciencedirect.com/science/article/abs/pii/S0042207X22004250
9864 Runnan Yu, Rui Shi, Hao Liu, et al., Self-Assembly Metal Chelate as Ultraviolet Filterable Interface Layer for Efficient Organic Solar Cells, Adv. Energy Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202201306
9865 Jinhao Yao, Lei Xiao, Chunlu Li, et al., Exploration of the Multiscale Interaction Mechanism between Natural Deep Eutectic Solvents and Silybin by QC Calculation and MD Simulation, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222201306X
9866 Xiaoyang Liu, C. Heath Turner, Quantifying the Anion Effect of Gas Solubility within Ionic Liquids Using the Solvation Affinity Index, Chem. Eng. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S0009250922004353
9867 Ededet A. Eno, Faith A. Patrick-Inezi, Hitler Louis, et al., Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) Complexes of 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone, Chem. Phys. Impact (2022) https://www.sciencedirect.com/science/article/pii/S2667022422000330
9868 Li Wang, Yan-Li Liu, Di He, et al., The nonlinear optical properties and noncovalent interactions of supramolecular Donor−acceptor−donor assemblies between molecular tweezers and fullerenes, J. Lumin., 250, 119094 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322003696
9869 Jin Chen, XiXi Zeng, Ling Chen, Evolution of microstructures and hydrogen bond interactions within choline amino acid ionic liquid and water mixtures, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp01990f
9870 Xiumin Liu, Hengwei Zhang, Yichi Zhang, Yi Wang, Elaborating the mechanism of a highly selective fluorescent ‘turn-on’ probe to detect the group IIIA ions: a detailed time-dependent density functional theory study, Theor. Chem. Acc., 141, 37 (2022) https://link.springer.com/article/10.1007/s00214-022-02892-8
9871 Jiemiao Gao, Rui Wang, Tianlei Zhang, et al., Effect of methyl hydrogen sulfate on the formation of sulfuric acid-ammonia clusters: A theoretical study, J. Chin. Chem. Soc. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202200148
9872 Hengwei Zhang, Zixian Li, Jiarui Liu, Density functional theory analysis of antioxidant activity of several wine pigments, Journal of Dalian Polytechnic University (2022) http://doi.org/10.19670/j.cnki.dlgydxxb.2022.0304
9873 Ankita Garg, B.S. Yadav, Spectroscopic, computational, electronic state and non-linear optical analysis on 1, 8-dihydroxyanthraquinone by density functional theory, Mater. Today Proceed. (2022) https://www.sciencedirect.com/science/article/pii/S2214785322043528 (Multiwfn was not properly cited!)
9874 Zhi-Qiang Li, Zhou Zhou, Dong-Xu Chen, et al., Mitochondrial-Targeted Red-Fluorescent Chemodosimeter for Hydrogen Sulfide Signaling and Visualizing, Sens. Actuat. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S0925400522009996
9875 Shuguang Xu, Qing Tian, Yuan Xiao, et al., Regulating the competitive reaction pathway in glycerol conversion to lactic acid/glycolic acid selectively, J. Catal., 413, 407 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021951722002950
9876 M. Thirunavukkarasu, G. Balaji, D. Shanthi, et al., Experimental spectroscopic investigations, solute-solvent interactions, topological analysis and biological evaluations of N-(9-Fluorenylmethoxycarbonyloxy)succinimide: An effective agent in anti-breast cancer activity, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222012946
9877 Xiya Zhang, Xiangyang Lin, Simple methods for the introduction of nitrate ester, amino and diazo-oxide substituents into dinitromethylpyrazole, New J. Chem. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj02078e/
9878 Raymundo Cea-Olivares, Analuisa Ruiz-Hernández, Rodrigo Said Razo-Hernández, et al., The importance of intramolecular hydrogen bonds for structural stabilization. [Triphenyl-tetrazolium] [tetraphenyldichalcogenoimidodiphosphinates], [Ph3CN4][Ph2P(X)NP(Y)Ph2], Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003795
9879 Shiyuan Fu, Yi Zhang, Xiangyang Xu, et al., Peroxymonosulfate activation by iron self-doped sludge-derived biochar for degradation of perfluorooctanoic acid: A singlet oxygen-dominated nonradical pathway, Chem. Eng. J., 450, 137953 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722034398
9880 Ping Li, Cefeng Zhou, Yewen Zhang, et al., Constructing high-performance TADF polymers from non-TADF monomers: a computational investigation, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01698b/
9881 Qingfang Mu, Kai Zhang, Haipei Zou, et al., Theoretical insights into room temperature phosphorescence emission with anti-Kasha behavior in aggregate, Dyes Pigments (2022) https://www.sciencedirect.com/science/article/abs/pii/S014372082200482X (Multiwfn was not properly cited!)
9882 Ekaterina A. Konopkina, Petr I. Matveev, Pin-Wen Huang, et al., Pyridine-di-phosphonates as chelators for trivalent f-elements: kinetics, thermodynamic and interfacial study of Am(iii)/Eu(iii) solvent extraction, Dalton Trans. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/dt/d2dt01007k/
9883 Maroof Ahmad Khan, Ali Raza Ayub, Z.A. Alrowaili, et al., Self-Assembly of 2D Coordination Complex of Cytidine Monophosphate to Boost Up the Optical Phenomena, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013114 (Multiwfn was not properly cited!)
9884 Wei Yu, Lihong Wang, Nuonuo Zhang, et al., Wavelength-tunable fluorophores based on quinoline fused α-cyanovinyl derivatives: synthesis, photophysics properties and imaging, Tetrahedron Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0040403922004348 (Multiwfn was not properly cited!)
9885 Debasish Dutta, Pranay Sharma, Rosa M. Gomila, et al., Supramolecular Assemblies involving Unconventional Non-Covalent contacts in Pyrazole-Based Coordination Compounds of Co(II) and Cu(II) Pyridinedicarboxylates: Antiproliferative Evaluation and Theoretical Studies, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003771
9886 Fan Li, Taobo Huang, Fengbin Sun, et al., Ferric oxide nanoclusters with low-spin FeIII anchored g-C3N4 rod for boosting photocatalytic activity and degradation of diclofenac in water under solar light, Appl. Catal. B (2022) https://www.sciencedirect.com/science/article/abs/pii/S092633732200666X
9887 Weijie Liu, Ziying Zeng, Tongyu Luo, et al., Design and synthesis of various double donors for nonlinear optical chromophores with enhanced electro-optic activity, Dyes Pigments, 205, 110546 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822004685
9888 Efstratios Kritikos, Aditya Lele, Adri C.T.van Duin, Andrea Giusti, A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion, Combust. Flame, 244, 112238 (2022) https://www.sciencedirect.com/science/article/pii/S001021802200253X
9889 Li-Li Han, Qiao-Yu Zhang, Xue Li, et al., The chiral pyridoxal-catalyzed biomimetic Mannich reaction: the mechanism and origin of stereoselectivity, Org. Chem. Front. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/qo/d2qo00705c/
9890 Jiao Wang, Xinnan Jiang, Tingdong Liang, et al., Theoretical study on the mechanism of hot exciton combined with aggregation-induced emission in efficient red fluorescent molecules, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02552c/
9891 Wenxin Xia, Renfa Zhang, Xiaosong Xu, et al., Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field, Comput. Theor. Chem., 1214, 113802 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002158
9892 Tao Huang, Bo Jin, Wenjia Hao, et al., Combination of 3-Aminofurazan-4-carboxylic Acid and Transition Metals to Prepare Functional Energetic Catalysts for Catalyzing the Decomposition of Ammonium Perchlorate, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01502
9893 Merve Danisman, Avni Berisha, Omar Dagdag, Ayhan Oral, Surface modification of hydroxyapatite with enzyme-catalyzed reaction: Computation-supported experimental studies, Mater. Chem. Phys., 289, 126448 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0254058422007544
9894 Mingli Mu, Xinfeng Zhang, Gangqiang Yu, et al., Deep removal of chlorobenzene based volatile organic compounds from exhaust gas with ionic liquids, Sep. Purif. Technol., 298, 121610 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622011662
9895 Peter Solo, M. Arockia doss, Synthesis, Single-Crystal XRD, Spectral and Computational Analysis of 2-(3,4-Dimethoxyphenyl)-1H-Phenanthro[9,10-d] Imidazole as Electron-Transport and NLO Material, Polycycl. Aromat. Comp. (2022) https://www.tandfonline.com/doi/full/10.1080/10406638.2022.2096650
9896 J. Jayashankar, M.K. Hema, Ghodrat Mahmoudi, et al., N,N'-bis(2-bromobenzylidene)-2,2′-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and Molecular docking studies., J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013138 (Multiwfn was not properly cited!)
9897 Rui Chen, Qiuyue Li, Kai Xu, et al., Molecular structure, vibrational spectroscopy (FT-IR, Raman), solvent effects, molecular docking and DFT studies of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one, J. Mol. Sturct., 1267, 133660 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013163
9898 R. R. Arun Renganathan, M.K. Hema, C.S. Karthik, et al., Extraction of itaconic acid by endophytic Aspergillus sp., isolated from Garcinia indica: Spectroscopic, structural and quantum computational studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012911 (Multiwfn was not properly cited!)
9899 Deepak K. Pandey, Muzammil Kuddushi, Arvind Kumar, Dheeraj K. Singh, Iron oxide nanoparticles loaded smart hybrid hydrogel for anti-inflammatory drug delivery: Preparation and characterizations, Colloid. Surf. A, 650, 129631 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722013863
9900 Qiyuan Sun, Jing Yang, Yongjie Fan, et al., The role of trace N-Oxyl compounds as redox mediator in enhancing antiviral ribavirin elimination in UV/Chlorine process, Appl. Catal. B, 317, 121709 (2022) https://www.sciencedirect.com/science/article/pii/S0926337322006506 (Multiwfn was not properly cited!)
9901 Meizhen Tao, Liang Peng, FengLong Gu, Theoretical studies on the effects of π-bridge engineering on the photoelectric performance of Y6, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/62bbb0729ca5bb5321eaab12
9902 Xiang-Xiang Liu, Tian-Hui Liao, Wen-Jun Ye, et al., Synthesis, crystal structure, DFT calculations and vibrational properties of 1-(2-bromo-4-(dimethylamino)phenyl)-4-(2-chlorobenzyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, Mol. Cryst. Liq. Cryst. (2022) https://www.tandfonline.com/doi/abs/10.1080/15421406.2022.2095433 (Multiwfn was not properly cited!)
9903 Xin Wang, Jing Shuai, Yijin Kong, et al., Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3, J. Mol. Graph. Model., 116, 108257 (2022) https://www.sciencedirect.com/science/article/abs/pii/S109332632200136X
9904 Yi Wang, Shujuan Liu, Huanhuan Gao, et al., Multiple chlorinations to improve the performance of unfused electron-acceptor based organic photovoltaic cells, Surf. Interf., 32, 102185 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468023022004539
9905 Hitler Louis, Gideon E. Mathias, Onyinye J. Ikenyirimba, et al., Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation, J. Phys. Chem. B (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c03671
9906 Lei Qin, Haoyang Ye, Cui Lai, et al., Citrate-regulated synthesis of hydrotalcite-like compounds as peroxymonosulfate activator - Investigation of oxygen vacancies and degradation pathways by combining DFT, Appl. Catal. B, 317, 121704 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0926337322006452
9907 José Solar-Encinas, Luis Leyva-Parra, Osvaldo Yáñez, et al., Bowl-shaped CuB12– Cluster. A viable Global Minimum with Twofold Aromaticity, ChemPhysChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200366
9908 Qiang Zhao, Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study, J. Mol. Model., 28, 210 (2022) https://link.springer.com/article/10.1007/s00894-022-05205-9
9909 Dongbo Zhao, Shubin Liu, Dahua Chen, A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides, Preprints (2022) https://www.preprints.org/manuscript/202207.0080/download/final_file
9910 Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, et al., Antiparallel π∙∙∙π and C−H∙∙∙H−C Contacts in a Novel Zn(II) Coordination Solid involving π-hole Tetrel Bonding Interactions: A Combined Experimental and Theoretical Study, Hirshfeld Surface Analysis, Molecular Docking and Potential Drug Property., J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013412
9911 Piaoyi Chen, Yanfang Zhou, Qiuxia Li, et al., Study on the photopolymerization mechanism of allyl monomers: A photo-driven radical-mediated [3+2] cyclopolymerization mechanism to reduce degradation chain transfer, Polymer, 255, 125153 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122006413
9912 Xiaojuan Chen, Haoqi Su, Baozhu Yang, et al., A π-conjugated N-containing compound as a high-capacity cathode for fast aqueous and flexible Zn-ion batteries, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/62c3deb9253021c16b89a772
9913 Jyotshna Saikia, Th. Gomti Devi, Tado Karlo, Raman spectroscopy, AIM analysis, drug-likeness and molecular docking study of the hydrogen-bonded complex of Carmustine with Melatonin, Mater. Today Proceed. (2022) https://www.sciencedirect.com/science/article/pii/S2214785322044492
9914 Lulu Fan, Xianliang Meng, Jianqiao Zhao, et al., Reaction site evolution during low-temperature oxidation of low-rank coal, Fuel, 327, 125195 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122020348
9915 Xucong Zhou, Huiting Li, Yu Zhao, et al., Solvent effect on excited state intramolecular proton transfer and charge transfer in 3-((2E, 4E)-5-(4-(dimethylamino) phenyl) penta-2, 4-dienoyl)-4-hydroxy-2H-chromen-2-one, J. Lumin., 250, 119118 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022231322003933
9916 Liping Jiang, Xiaolong Fu, Jun Jiang, et al., Catalytic Effect of Ferrocenyl Energetic Catalysts for N-Guanylurea Dinitramide (GUDN or FOX-12) Decomposition, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c03026
9917 Yuanwei Zhu, Nan Qiao, Shuqi Dong, et al., Side-Chain Engineering of Polystyrene Dielectrics Toward High-Performance Photon Memories and Artificial Synapses, Chem. Mater. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.2c01252
9918 Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02461
9919 Chen Zhu, Shao-Chi Lee, Haifeng Chen, et al., Reductive Cross-Coupling of α-Oxy Halides Enabled by Thermal Catalysis, Photocatalysis, Electrocatalysis, or Mechanochemistry, Angew. Chem. Int. Ed. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202204212
9920 Yanan Pan, Jianglong Du, Jun Chen, et al., Interlayer intercalation of Li/Al-LDHs responsible for high-efficiency boron extraction, Desalination, 539, 115966 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0011916422004210
9921 S. Janani, Hemamalini Rajagopal, S. Sakthivel, et al., Molecular structure, electronic properties, ESP map (polar aprotic and polar protic solvents) and topology investigation on 1-(tert-Butoxycarbonyl)-3-piperidinecarboxylic acid- Anticancer therapeutic agent, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013515
9922 Amlan Jyoti Kalita, Siddhartha Kumar Purkayastha, Kangkan Sarmah, Ankur Kanti Guha, et al., Can Alkalide act as Perfect Lewis Base? Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02800j
9923 Sondes Raouafi, Mourad Chmeck, Francesca Fontana, et al., 2,15-Dibutoxy-6,11-dicyano[6]Helicene: Synthesis, electrochemical, photophysical properties and computational studies, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013357
9924 Jingrui Cao, Qiong Wu, Xin Chang, et al., Ratiometric detection and imaging of endogenous alkaline phosphatase activity by fluorescein-coumarin-based fluorescence probe, Spectrochim. Acta A, 281, 121615 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007648
9925 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, et al., Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects, Comput. Theor. Chem., 1215, 113811 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002249
9926 Shucheng Huang, Wu Shao, Songqing Shi, et al., The effect of conjugated groups for favourable molecular planarity and efficient suppression of charge recombination simultaneously of phenothiazine-based organic dyes for dye-sensitized solar cells, Synth. Metals, 290, 117137 (2022) https://www.sciencedirect.com/science/article/abs/pii/S037967792200131X
9927 Xiao-Bo Li, Qun-Yan Wu, Congzhi Wang, et al., Reduction of Np(VI) with Hydrazinopropionitrile via Water-mediated Proton Transfer, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01730j/
9928 Usman Ali, Faheem Abbas, An extension of electron acceptor sites around Thiazolothiazole unit for evaluation of large power conversion efficiency: A theoretical insight, Spectrochim. Acta A, 281, 121610 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007594
9929 Tarun Chaudhary, Bhawani Datt Joshi, ELECTRONIC, THERMODYNAMIC PROPERTIES, NONLINEAR OPTICAL RESPONSES, AND MOLECULAR DOCKING STUDIES ON CEPHALEXIN, J. Inst. Sci. Technol., 27, 83 (2022) https://www.nepjol.info/index.php/JIST/article/view/46361/34874
9930 Zhouli Hu, Chenlong Wei, Qianqian Shi, et al., Desymmetrization of N-Cbz glutarimides through N-heterocyclic carbene organocatalysis, Nat. Commun., 13, 4042 (2022) https://www.nature.com/articles/s41467-022-31760-z
9931 Yu Chen, Yuan Zhang, Yang Shen, et al., A DFT study on second-order nonlinear optical properties of Ru (Ⅱ) polypyridine complexes, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00941b/
9932 Haoyang Li, Guanyu Jiang, Menghui Jia, et al., Ultrafast Förster Resonance Energy Transfer between Tyrosine and Tryptophan: Potential Contributions to Protein-Water Dynamics Measurements, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02139k/
9933 Wenchuan Liu, Zhiqian Sun, Ning Li, et al., Binary droplet interactions in shear water-in-oil emulsion: A molecular dynamics study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013617
9934 Yumiao Ma, Aqeel A. Hussein, The Potential Role of Addition Coupled Electron Transfer (ACET) in Single Atom Catalysis: The Hydrogen Transfer from Metalloporphyrin to Imine is an ACET, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/62cc5716252b216201e4a74e
9935 Izuagbe G.Osigbemhe, Emmanuella E.Oyoita, Hitler Louis, et al., Antibacterial potential of N-(2-furylmethylidene)-1, 3, 4-thiadiazole-2-amine: Experimental and theoretical investigations, J. Ind. Chem. Soc., 99, 100597 (2022) https://www.sciencedirect.com/science/article/abs/pii/S001945222200259X (Multiwfn was not properly cited!)
9936 Yanyan Liu, Jiaji Yang, Zhu Mao, et al., Asymmetric Thermally Activated Delayed Fluorescence Emitter for Highly Efficient Red/Near-Infrared Organic Light-Emitting Diodes, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.2c07617 (Multiwfn was not properly cited!)
9937 Rupali Jindal, Vaishali Sharma, Alok Shukla, Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots, Int. J. Hyd. Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360319922028518
9938 Paul A. Homuth, James McNeely, Linda H. Doerrer, Extra-long Csingle bondC single bonds via negative hyperconjugation in perfluoropinacolate complexes, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003928
9939 Chao Ding, Mingzhu Xia, Fengyun Wang, et al., The sensitive detection and mechanism of Fe-3,5-dimethyl pyrazole fluorescent sensor to diethylenetriamine pentamethylene phosphonic acid: experimental study and quantum chemical calculation, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007727
9940 Zhiwei Zeng, Yuji Liu, Qianyang Lv, et al., From N atom to C–NO2 group: Achieving a high energy density material with a “NH2–NO2–NH2” block, Chem. Eng. J., 450, 138094 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472203580X
9941 Franco F. Almeida, Lucas Modesto-Costa, Antonio R. da Cunha, et al., Understanding the Stokes shift and nonlinear optical behavior of 1-nitro-2-phenylethane: A sequential Monte Carlo/Quantum Mechanics discussion, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422005310
9942 Wanxiang Zhang, Wuji Zhao, Shuhang Ren, et al., Highly efficient separation of benzene + cyclohexane mixtures by extraction combined extractive distillation using imidazolium-based dicationic ionic liquids, Green Chem. Eng. (2022) https://www.sciencedirect.com/science/article/pii/S2666952822000589
9943 Anil Kumar Behera, Anik Sen, Pyrrole - Best Additional Spacers for Azo Based Dye Sensitized Solar Cells: A Computational Study, J. Photochem. Photobiol. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1010603022003719
9944 Yaxuan Cheng, Siwei Yang, Chaoyu Zhao, Huiling Liu, Mechanism of the Fe(III)-catalyzed synthesis of hexahydropyrimidine with α-phenylstyrene: a DFT study, RSC Adv., 12, 20523 (2022) https://pubs.rsc.org/en/content/articlehtml/2022/ra/d2ra02727e
9945 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, et al., The Interaction of Deep Eutectic Solvents with Pristine Carbon Nanotubes and Their Associated Defects: A Density Functional Theory Study, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013939
9946 Chunxia Li, Lingqian Kong, Jinsheng Zhao, Bo Liang, Preparation of D-A-D conjugated polymers based on [1,2,5]thiadiazolo[3,4-c]pyridine and thiophene derivatives and their electrochemical properties as anode materials for lithium-ion batteries, Colloids Surf. A (2022) https://www.sciencedirect.com/science/article/abs/pii/S0927775722014625
9947 Hong-Mei Yu, Bao-Xi Zhang, Wen-Hui Xing, et al., Investigation into the structures and physicochemical properties of multi-component crystals of voriconazole, Chin. Chem. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S100184172200674X
9948 Qiang Yu, Fan Wang, Yating Jian, et al., Extraction of flavonoids from Glycyrrhiza residues using deep eutectic solvents and its molecular mechanism, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013861
9949 Luye Cao, Xiaoyang Du, Xinrui Li, et al., Hydrogen Bond-Induced Cathode Engineering Enables Binary All-Small-Molecule Organic Solar Cells with 15.88% Efficiency and Enhanced Thermostability, Solar RRL (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202200477
9950 Han Zhang, Jun-Cheng Jiang, Lei Ni, Shang-Hao Liu, Pyrolysis mechanism and thermal hazard essence investigation using thermal analysis coupled with quantum-chemical DFT simulation for 1-Butyl-2,3-dimethylimidazolium nitrate, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013885
9951 Wenxue Wang, Xing Qin, Jiajia Ai, et al., Excess properties, spectral analysis and computational chemistry of (1,3-Propanediol + Ethylenediamine) ion-like liquids for CS2 capture, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S016773222201368X
9952 Moritz Johannes Ernst, Maximilian Roca Jungfer, Ulrich Abram, Reactions of TcI(NO) and TcVN Complexes with Alkynes and Alkynides, Organometallics (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00192
9953 Ao Chen, Zhanshan Ma, Yao Pan, et al., Cocatalyst Effect in Transition Metal Catalyzed Ethylene Polymerization and Copolymerization, ChemCatChem (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202200578
9954 Abdelkarim Chaouiki, Farah Hazmatulhaq, Da In Han, et al., Predicting the interaction between organic layer and metal substrate through DFTB and electrochemical approach for excellent corrosion protection, J. Indust. Eng. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1226086X22003720
9955 Rabi Sankar Sarkar, Tanmoy Basak, Rosa M.Gomila, et al., DFT study on CH⋯O, CH···SCN and S··· π interaction energies in three dinuclear mixed valence cobalt(III/II) complexes with secondary diamine ligands having inner N2O2 and outer O4 compartments, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003916
9956 Dongwei Cao, Feifei Qiu, Yanxue Hou, Guangjun Tian, First-principles study on the luminescence property of a single-molecule near metallic nanoclusters, Comput. Theor. Chem., 1215, 113813 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002262
9957 Zhichun Zheng, Yueyue Shao, Changhua Ding, et al., Rational design of ZL003-based organic dyes for highly efficient dye-sensitized solar cells: Influence of alkynyl group and π-spacers on photovoltaic performance, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013837
9958 Yanjiao Qi, Mingyang Wang, Bo Zhang, et al., Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking and dynamics simulation analysis, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1833259/v1
9959 Anjali Sharma, Vinay Kumar Verma, Jyoti Bala Singh, Mridula Guin, Investigation of Intramolecular Hydrogen Bonding in Naphthoquinone Derivatives by Quantum Chemical Calculations, J. Phys. Org. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4413
9960 Yuyang Di, Xianliang Li, Zhihao Chen, et al., Experimental and theoretical insights into two fluorine-containing imidazoline Schiff base inhibitors for carbon steels in hydrochloric acid solution, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013928
9961 Tanmoy Basak, Sourav Roy, Snehasis Banerjee, et al., Synthesis, characterization and self assembly of dinuclear zinc Schiff base complexes: A combined experimental and theoretical study, Polyhedron (2022) https://www.sciencedirect.com/science/article/abs/pii/S0277538722003965
9962 Emna Jaziri, Hitler Louis, Chaima Gharb, et al., Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022013886
9963 Xue-Feng Cheng, Jing-Hui He, Hao-Qing Ji, et al., Coordination Symmetry Breaking of Single Atom Catalysts for Robust and Efficient Nitrate Electroreduction to Ammonia, Adv. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202205767
9964 Xiaohua Jing, Zhumei Sun, Dandan Zhao, et al., Co-extraction of Mn2+, Co2+, and a part of Ni2+ from sulfuric acid solution containing Li+ using the new ionic liquids, J. Mol. Liq., 363, 119842 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013800
9965 Cong Zhang, Qixin Zhuang, Haiyun Li, et al., Modulating Chemical Interaction to Realize Bottom-Up Defect Passivation for Efficient and Stable Perovskite Solar Cells, Solar RRL (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202200512 (Multiwfn was not properly cited!)
9966 Caihong Cheng, Xuejuan Shi, Gengwen Yin, et al., Atrazine adsorption by graphene-based materials: Interaction mechanism and application in real samples, Environ. Technol. Innovation (2022) https://www.sciencedirect.com/science/article/pii/S235218642200284X
9967 Ying Cao, Juan Li, Yanxin Zhao, et al., Degradation of metoprolol by UV/sulfite as an advanced oxidation or reduction process: The significant role of oxygen, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222003618
9968 Bingcheng Lin, Guorui Liu, Guanglong Wu, et al., Variation in the formation characteristics of PBDD/F, brominated PAH, and PBDE congeners along the secondary copper smelting processes, J. Hazard. Mater., 439, 129602 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422013954
9969 Xuan Liu, Jialin Wu, Fu Li, et al., Thermodynamics, excess properties, spectra and computational chemistry of 1,2-propanediol + 1,2-propane diamine binary system, Arbian J. Chem. (2022) https://www.sciencedirect.com/science/article/pii/S1878535222004464
9970 Minhua Zhang, Suocheng Chi, Yingzhe Yu, DFT Investigation of Polyethylene-co-vinyl Acetate: Kinetics of Initiation and Propagation, Copolymer Composition, and Unit Sequence Distribution, Ind. Eng. Chem. Res. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c01401
9971 Li Li, Li-Min Lu, Xian-Hao Zhao, et al., Study on spectral properties and active sites of glucose and fructose based on density functional theory, Inorg. Chem. Commun., 143, 109775 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1387700322005834
9972 Huajie Yu, Shang Zhang, Zhaodong Wang, et al., Construction and modulation of dual responsive AIE supramolecular aggregates combined with quantum chemistry simulation, J. Mol. Liq., 363, 119881 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222014192
9973 Hongbin Zhuang, Wei Shi, Guijie Zhao, et al., Unveiling the sensing mechanism and luminescence property of a new ESIPT-based fluorescent sensor for detecting Zn2+, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007995
9974 Thiago G. Menzonatto, Juliana Fedoce Lopes, The role of intramolecular interactions on the stability of the conformers of a spiropyran derivative, Chem. Phys. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301010422002099
9975 Qiuyue Huang, Jialiang Wang, Chenglin Li, et al., Intrinsically flexible all-carbon-nanotube electronics enabled by a hybrid organic–inorganic gate dielectric, npj Flexible Electronics, 6, 61 (2022) https://www.nature.com/articles/s41528-022-00190-8
9976 Huiliang Hou, Jin Xiao, Zhenhua Zhang, et al., Synergy of Mn-Fe-Al and reconstruction of chemisorption & physisorption in arsenic removal, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622013041
9977 Wangbo Qu, Taiyu Guo, Bin Yang, et al., Tracking HOCl by an incredibly simple fluorescent probe with AIE plus ESIPT in vitro and in vivo, Spectrochim. Acta A, 281, 121649 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522007983
9978 Yingying Wen, Juan Chen, Xin Gao, et al., Piezo-enhanced photocatalytic performance of ZnO nanorod array for pollutants degradation in dynamic water: Insight into the effect of velocity and inner flow field, Nano Energy (2022) https://www.sciencedirect.com/science/article/abs/pii/S2211285522006929
9979 Kai Wang, Guangjia Yin, Zezhao Jia, et al., Anion photoelectron spectroscopy and density functional theory study of TM2Sin− (TM= V, Cr; n = 14–20) clusters, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01649d/
9980 Fulin Li, Lihong Deng, Qiwei Xu, et al., Extractive separation of 1,8-cineole and γ-terpinene with lactic acid-based deep eutectic solvents, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013666
9981 Sanhita V. Patil, Shridhar P. Gejji, Dipalee D. Malkhede, Design and synthesis of piezochromic materials exploring intermolecular charge transfer: chalconoids bound to the p-sulfonatocalix[6]arene macrocycle, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01483a/
9982 Xue-Ru Wu, Zhi-Kun Liu, Min Zeng, et al., Fluorescence emission modulation in cyanido-bridged Fe(II) spin crossover coordination polymers, Sci. China Chem. (2022) https://link.springer.com/article/10.1007/s11426-022-1294-8
9983 Xueying Lu, Yongxu Hu, Huapeng Liu, et al., Excited State Properties of Aggregation-Induced Delayed Fluorescence Molecules: A Microscopic Insight, Adv. Opt. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202201075
9984 Joseph O. Odey, Emmanuel I. Ubana, Ishegbe J. Eko, Okama O. Jones, Synthesis, characterization and theoretical studies of the photovoltaic properties of novel bifunctional reactive disperse dyes based on aminothiazole derivatives., J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014041
9985 Tao Dong, Qian Huang, Lu Chen, et al., Propylene Epoxidation over Au/TS-1 Modified by Ammonium Salt: Enhancement of the Attractiveness of Gold Precursors and Supports, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422005449
9986 R. Zahnoune, F. Asserne, N. Ourhriss, et al., Theoretical Survey of Diels-Alder between Acrylic Acid and Isoprene Catalyzed by the Titanium Tetrachloride and Titanium Tertafluoride, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022012868
9987 Ling Di, Ziang Wang, Zongbao Yu, et al., Single bond activated AIE of platinum(II) complex achieving expeditious oxygen monitoring and high-efficiency felodipine identification, Dyes Pigments, 205, 110582 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0143720822005046
9988 Junlong Huang, Yueru Shi, Jianqiao Xu, et al., Hollow Covalent Organic Framework with “Shell-Confined” Environment for the Effective Removal of Anionic Per- and Polyfluoroalkyl Substances, Adv. Funct. Mater. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202203171
9989 Wenjing Zhu, Keyu Zhou, Yumeng Fo, et al., Rational design of small molecule hole-transporting materials with linear π-bridge for highly efficient perovskite solar cells, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02036j/
9990 Leonardo S. Barbosa, Edvan Moreira, Leonardo Villegas‑Lelovsky, et al., A DFT Comparative Study of Cyclo[18] Nanorings: Carbon, BN and BCN, J. Clust. Sci. (2022) https://doi.org/10.1007/s10876-022-02313-7
9991 Jiankang Liang, Dongdong Zhang, Yi Cao, et al., Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001565
9992 Long Wang, Yongfeng Liu, Guijun Bi, Jinou Song, Characteristics of diesel combustion under CO2/O2 atmosphere by quantum chemistry calculations, Chem. Ind. Eng. Prog. (2022) https://hgjz.cip.com.cn/CN/10.16085/j.issn.1000-6613.2021-1478
9993 Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, et al., Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by Polyoxometalate compound, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002390
9994 Mingli Mu, Xinfeng Zhang, Gangqiang Yu, et al., Effective absorption of dichloromethane using deep eutectic solvents, J. Hazard. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422014595
9995 Shenghao Wang, Qing Huang, A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014326
9996 Yuanyuan Sun, Ying Li, Xiaoyan Li, et al., The Role of Halogen Bond for the Catalytic Mechanism of Iso-Nazarov Cyclization Reaction: A DFT Study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01913b/
9997 Jie Ye, Yue Lai, Chao Wang, et al., Electrochemically driven Fe0-activated sulfite oxidation for enhancing sludge dewaterability, Chem. Eng. J., 450, 138199 (2022) https://www.sciencedirect.com/science/article/abs/pii/S138589472203683X
9998 Aleksandr S. Kazachenko, Noureddine Issaoui, Mouna Medimagh, et al., Experimental and Theoretical Study of the Sulfamic Acid-Urea Deep Eutectic Solvent, J. Mol. Liq. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0167732222013976
9999 Yahya Bahrouni, Brahim Ayed, Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (C7H9N2O)2(SnCl6), J. Mol. Struct., 1269, 133757 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022014120
10000 Yong Zhao, Xiaojie Liu, Xin Jing, et al., Achieving the low interfacial tension by balancing crystallization and film-forming ability of the cathode interlayer for organic solar cells, J. Coll. Interf. Sci., 627, 880 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722012772