2002 Xiaowei Han, Jiao Lv, Lingpeng Meng, et al., Ground and Excited-State Electronic Structure of Sandwich Compounds Cp2(ME)2 Contain (ME)2 Four-Membered Ring (Cp=C5H5; M=Ni, Pd, Pt; E = O, S, Se, Te), New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj02528a#!divAbstract

2003 Mohammad Solimannejad, Saeedeh Kamalinahad, Motaharehm Noormohammadbeigi, Hamidreza Jouypazadeh, Chemisorption of Pyrimidine Nucleotide Onto Exterior Surface of Pristine B12N12 Nanocluster: A Theoretical Study, Phys. Chem. Res., 6, 1 (2018) http://www.physchemres.org/article_50046.html

2004 Aline de Oliveira, Andreas Mavrandonakis, Guilherme F. de Lima, Heitor A. De Abreu, Cyanosilylation of Aldehydes Catalyzed by MIL-101(Cr): A Theoretical Investigation, Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201700946/full

2005 José Robinson-Duggon, Francisco Pérez-Mora, Liliana Valverde-Vásquez, et al., Supramolecular Reversible On-Off Switch for Singlet Oxygen Using Cucurbit[n]uril Inclusion Complexes, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07736

2006 Qi Zheng, Jinyang Jiang, Dongshuai Hou, et al., Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b06378

2007 G. Krishna Chaitanya, Avinash L. Puyad, K. Bhanuprakash, The extent of charge transfer: A qualitative computational study on electronic transitions of unsymmetrical squarylium dyes, Comput. Theor. Chem., 1118, 123 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17304061

2008 Marika Savarese, Ciro Achille Guido, Eric Bremond, Ilaria Ciofini, Carlo Adamo, Metrics for Molecular Electronic Excitations: A Comparison Between Orbital- and Density-Based Descriptors, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b07080

2009 Lili Lin, Jianzhong Fan, Lei Cai, Chuan-Kui Wang, Theoretical perspective of the excited state intramolecular proton transfer for a compound with aggregation induced emission in the solid phase, RSC Adv., 7, 44089 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra06934k

2010 Li-Xue Jing, Li Wang, Jin-Ting Ye, et al., Theoretical investigation on second-order nonlinear optical properties of ruthenium alkynyl–dihydroazulene/vinylheptafulvene complexes, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317306150

2011 Juan Zhao and Jianping Wang, Vibrational Characterization of Two-Dimensional Graphdiyne Sheets, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b06390

2012 LingLing Lv, Kun Yuan, YongCheng Wang, Theoretical studying of basic photophysical processes in a thermally activated delayed fluorescence copper(I) complex: Determination of reverse intersystem crossing and radiative rate contants, Organic Elect. (2017) http://www.sciencedirect.com/science/article/pii/S156611991730455X

2013 Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi, Phosphorus ylides as a new class of compounds in CO2 activation: Thermodynamic and kinetic studies, J. CO2 Util., 21, 459 (2017) http://www.sciencedirect.com/science/article/pii/S2212982017303165

2014 Li Wang, Jin-Ting Ye, Hongqiang Wang, Self-Assembled Donor−Acceptor Chromophores: Evident Layer Effect on the First Hyperpolarizability and Two- Dimensional Charge Transfer Character, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07053

2015 Ming-Yue Sui, Yun Geng, Guangyan Sun, Jianping Wang, Construction of 9, 9’-Bifluorenylidene-based Small Molecule Acceptor Material by Screening Conformation, Steric Configuration and Repeating Unit Number: A Theoretical Design and Characterization, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc03496b

2016 Hang Yin, Ming-Yue Sui, Qing-Qing Pan, et al., A series of bowl-shaped PDI dimers designed for organic photovoltaic cells through engineering N-annulated bridge towards potential alternatives of PDI bridged dimer acceptors, Dyes Pigments (2017) http://www.sciencedirect.com/science/article/pii/S0143720817317126

2017 Xiaomeng Liu, Yayan Tong, Ajing Wang, Xiaopeng Xuan, Synthesis, structural characterization, thermal stability, vibrational spectra and density functional theoretical studies of 1,3-bis(carboxymethyl)imidazolium nitrate ionic liquid, J. Mol. Liq, 246, 173 (2017) http://www.sciencedirect.com/science/article/pii/S0167732217333093

2018 Ruisheng Zhao, Kun Yuan, Shengdun Zhao, et al., Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01833

2019 Hong Sun, Kejie Zhao, Atomistic origins of high capacity and high structural stability of polymer derived SiOC anode materials, ACS Appl. Mater. Interfaces (2017) http://pubs.acs.org/doi/abs/10.1021/acsami.7b10906

2020 Dean Song, Huiqing Sun, Xiaohua Jiang, et al., Determination of pKa and the corresponding structures of quinclorac using combined experimental and theoretical approaches, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017312784

2021 Xiaoli Wang, Yongcheng Wang, Shuang Li, Yuwei Zhang, Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin–flip reaction mechanism, Theor. Chem. Acc., 136, 107 (2017) https://link.springer.com/article/10.1007/s00214-017-2137-4

2022 S.S. Sreejith, Anju Nair, Victoria A. Smolenski, et al., Cd(II) and Ni(II) complexes from aroyl hydrazones: Unravelling the intermolecular interactions and electronic, crystal structures through experimental and theoretical studies, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317308563

2023 Sushil Ranjan Bhatta, Bijan Mondal, Gonela Vijaykumar, Arunabha Thakur, ICT–Isomerization-Induced Turn-On Fluorescence Probe with a Large Emission Shift for Mercury Ion: Application in Combinational Molecular Logic, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01304

2024 Tanja Miletić, Andrea Fermi, Ioannis Papadakis, et al., A twisted bay-substituted quaterrylene phosphorescing in the NIR spectral region, Helvetica Chimica Acta (2017) http://onlinelibrary.wiley.com/doi/10.1002/hlca.201700192/full

2025 Gang Sun, Xiang-Shuai Liu, E Lei, Chun-Guang Liu, Theoretical Investigation on the Electronic Properties and UV-Vis Absorption Spectra of Expanded Porphyrin Mono-Cu(II) Complexes, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17304231

2026 Zhe Tang, Yunfan Yang, Yi Yang, et al., Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4ʹ-dimethylaminoflavonol in a highly polar solvent, J. Lumin. (2017) http://www.sciencedirect.com/science/article/pii/S002223131730724X

2027 Shuang Meng, Yanying Zhao, Jiadan Xue, Xuming Zheng, Environment-dependent conformation investigation of 3-amino-1,2,4-triazole (3-AT): Raman Spectroscopy and density functional theory, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517307801

2028 Hiroyuki Tsuruda, Yoshihiro Hayashi, Susumu Kawauchi, Toshiro Takao, Preparation of Bis(μ3-silylyne) Complexes via Consecutive Si–H Bond Cleavage at a Triruthenium Site, Organometallics (2017) http://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00548

2029 Na Hou, Yuan-Yuan Wu, Qing Wei, et al., A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes, J. Mol. Model., 23, 286 (2017) https://link.springer.com/article/10.1007/s00894-017-3460-3

2030 Lei Zhao, Feng Long Gu, Minjae Kim, et al., DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption, J. Mol. Model., 23, 285 (2017) https://link.springer.com/article/10.1007/s00894-017-3451-4

2031 Thomas A. Manz, Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders, RSC Adv., 7, 45552 (2017) http://pubs.rsc.org/-/content/articlehtml/2017/ra/c7ra07400j

2032 Jose Carvalho, Andressa Batista, Nádia Accioly Pinto Nogueira, et al., A biphosphinic ruthenium complex with potent anti-bacterial and anti-cancer activity, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02943h

2033 Tao Jia, Chen Sun, Rongguo Xu, et al., Naphthalene Diimide-Based N-type Conjugated Polymers as Efficient Cathode Interfacial Materials for Polymer and Perovskite Solar Cells, ACS Appl. Mater. Interfaces (2017) http://pubs.acs.org/doi/abs/10.1021/acsami.7b10365

2034 Ping Li, Zhixiang Wang, Chongping Song, houyu Zhang, Rigid fused π-spacer in D-π-A type molecule for dye-sensitized solar cell: A computational investigation, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc03112b

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2035 Chang-Chun Ding, Shao-Yi Wu, Yong-Qiang Xu, et al., The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) as Powder or Single Crystal, Zeitschrift für Naturforschung A (2017) https://www.degruyter.com/view/j/zna.ahead-of-print/zna-2017-0236/zna-2017-0236.xml

2036 Jean'ne Shreeve, Yongxing Tang, Chunlin He, et al., Dinitromethyl-3(5)-1,2,4-oxadiazole Derivatives from Controllable Cyclization Strategies, Chem. Eur. J (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201704446/pdf

2037 Koushik Saha, Rongala Ramalakshmi, Rosmita Borthakur, et al., An Efficient Method for the Synthesis of Boratrane Complexes of Late Transition Metals, Chem. Eur. J (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201704332/full

2038 Alexander V.Belyakov, Kirill O.Nikolaenko, Pavel B.Davidovich, et al., The molecular structure of 5-X-isatines where (X = F, Cl, and Br) determined by gas-phase electron diffraction with theoretical calculations, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017313261

2039 Mengzhao Zhang, Hai-Hao Han, Shaozhe Zhang, et al., A new colorimetric and fluorescent probe with a large stokes shift for rapid and specific detection of biothiols and its application in living cells, J. Mater. Chem. B (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tb/c7tb02323e

2040 Meera Mehta, Tim Johnstone, Jolie Lam, et al., Synthesis and Oxidation of Phosphine Cations, Dalton Trans. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/dt/c7dt03175k

2041 Steve Scheiner, Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization, Molecules, 22, 1634 (2017) http://www.mdpi.com/1420-3049/22/10/1634/htm

2042 Jian Li, Yachao Wang, Feipeng Wang, A study on ionization potential and electron trap of vegetable insulating oil related to streamer inception and propagation, Phys. Lett. A (2017) http://www.sciencedirect.com/science/article/pii/S0375960117309179

2043 Igor P. Koskin, Evgeny A. Mostovich, Enrico Benassi, Maxim S. Kazantsev, On the Way to Highly Emissive Materials: Increasing of Rigidity by Introduction of Furan Moiety in Co-Oligomers, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08305

2044 Shengxian Xu, Jinglan Wang, Shaobo Liu, et al., Synthesis, photophysical properties, and computational studies of four-coordinate copper(I) complexes based on benzimidazolylidene N-heterocyclic carbene (NHC) ligands bearing aryl substituents, J. Mol. Struct., 1153, 12 (2018) http://www.sciencedirect.com/science/article/pii/S0022286017313285

2045 K. Zhou, C. B. Zhao, W. D. Huang, Theoretical study of structure, bonding, and electronic behavior of novel sandwich complexes Os3(C6H6)n (n = 1, 2), Russ. J. Phys. Chem. A, 91, 2170 (2017) https://link.springer.com/article/10.1134/S0036024417110383

2046 Dipali N.Lande, Smita A.Bhadane, Shridhar P.Gejji, Encapsulation of creatinine within aryl extended calix[4]pyrrole derivatives: Insights from theory, J. Mol. Liq. (2017) http://www.sciencedirect.com/science/article/pii/S0167732217333160

2047 Xian-Sheng Ke, Yongseok Hong, Peiyu Tu, et al., Hetero Cu(III)-Pd(II) Complex of a Dibenzo[g,p]chrysene Fused Bis-dicarbacorrole with Stable Organic Radical Character, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b09167

2048 S.S. Sreejith, Nithya Mohan, M.R. Prathapachandra Kurup, Experimental and theoretical analysis of a rare nitrato bridged 3d-4f complex containing LaZn2 core synthesized from a Zn(II) metalloligand, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S002228601731339X

2049 Bisheng Tan, Jun Wang, Zhipeng Li, et al., Two Fox-7-Like High Energy Compounds, Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201701141/full

2050 Mehdi D. Esrafili, Nasibeh Saeidi, Catalytic reduction of NO by CO molecule over Ni-doped graphene: A DFT investigation, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02436c

2051 Priyanka Singh, S.S. Islama, A. Prabaharan, Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017313431

2052 Yi Mu, Xu Jiang, Zhihui Ai, et al., Mn2+ promoted Cr(VI) reduction with oxalic acid: The indispensable role of In-situ generated Mn3+, J. Harzard. Mater. (2017) http://www.sciencedirect.com/science/article/pii/S0304389417307574

2053 Mehdi D. Esrafili, Esmail Vessally, N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study, Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0039602817304090

2054 Xin Zhang, Ning Zhang, Shiwei Cao, et al., Asymmetrical semisphere nanopores on monolayer graphene for gas permeation, J. Mater. Sci. (2017) https://link.springer.com/article/10.1007/s10853-017-1640-2

2055 Wenwen Luo, Han Nie, Bairong He, et al., Spectroscopically and Theoretically Depicting Through-Space Conjugation of Foldamers with a Tetraphenylethene Hinge, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201704182/full

2056 Mehdi D. Esrafili, Parisasadat Mousavian, The Key Role of Orbital Interaction in Cooperativity between B···N and Hydrogen/Lithium Bonding: An ab initio Study (2017), Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201701309/full

2057 Cunmin Tan, Xin Zhang, Shiwei Cao, et al., Solvent extraction of americium(III) and europium(III) with 2,6-bis(5,6-diethyl-1,2,4-triazin-3-yl) pyridine in ionic liquids: experimental study and molecular dynamics simulation, Sep. Purif. Technol. (2017) http://www.sciencedirect.com/science/article/pii/S1383586617308973

2058 Y. J. Qi, H. N. Lu, N. Z. Jin, et al., Understanding of the conformational flexibility and electrostatic properties of coumarin derivatives in the active site of S. cerevisiae α-glucosidase, Med. Chem. Res. (2017) https://link.springer.com/article/10.1007/s00044-017-2086-4

2059 Bao Zhang, Qinqin Xu, Guang Yang, et al., A detailed experimental and theoretical investigation of the role of cyano group in the π-bridged acceptor of sensitizers for use in dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04642a#!divAbstract

2060 Yanliang Zhao, Meishan Wang, Chuanlu Yang, et al., DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517308156

2061 Kai Li, Xin Song, Tingting Zhu, et al., Mechanistic and kinetic study on the catalytic hydrolysis of COS in small clusters of sulfuric acid, Environ. Pollut. (2017) http://www.sciencedirect.com/science/article/pii/S0269749117314380

2062 Yefeng Tang, Yuanhao Wang, Yuanhe Li, et al., Palladium-Catalyzed Denitrogenative Functionalizations of Benzotriazoles with Alkenes and 1,3-Dienes , Chem. Comm. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cc/c7cc07543j#!divAbstract

2063 Wei Gao, Wenya Xu, Jun Ye, et al., Selective Dispersion of Large-Diameter Semiconducting Carbon Nanotubes by Functionalized Conjugated Dendritic Oligothiophenes for Use in Printed Thin Film Transistors, Adv. Funct. Mater. (2017) http://onlinelibrary.wiley.com/doi/10.1002/adfm.201703938/full

2064 Yinglin Shen, Ziyi Liu, Xia Yang, et al., Experimental and theoretical study of the extraction of UO22+ by malonamides in ionic liquids, Ind. Eng. Chem. Res. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.iecr.7b01742

2065 Akhilesh K. Sharma, W. M. Chamil Sameera, Masayoshi Jin, et al., DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b05917

2066 DongShuai Bao, Meishan Wang, Chuanlu Yang, et al., Concerted Mechanisms of Excited-State Proton Intramolecular Transfer for Bis-2,4-(2-Benzoxazolyl)-Hydroquinone and Its Derivatives, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b07753

2067 Han-Cheng Zhu, Ji Zhang, Ying-Lin Wang, et al., Adsorption orientation effects of porphyrin dyes on the performance of DSSC: comparison of benzoic acid and tropolone anchoring groups binding onto the TiO2 anatase (101) surface, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217330301

2068 Wei Feng, Huiling Liu, Xuri Huang, et al., Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods, Theor. Chem. Acc., 136, 120 (2017) https://link.springer.com/article/10.1007/s00214-017-2139-2

2069 Yan Lin, Yun Liu, Xiaonan Wei, et al., Study on the nature of chlorophyll A based on density functional theory, J. Atomic Mol. Phys. (2017) http://jamp.ijournals.cn/ch/reader/view_abstract.aspx?file_no=17009&flag=1

2070 Lihan Zhu, Haiyan Yuan, Jingping Zhang, Mechanistic Investigation on N → Cα → O Relay via Non-Brook Rearrangement: Reaction Conditions Promote Synthesis of Furo[3,2-c]pyridinones, Org. Biomol. Chem. (2017) http://pubs.rsc.org/-/content/articlelanding/2017/ob/c7ob02081c

2071 Chithiraivel Balakrishnan, M.A. Neelakantan, Crystal Structure and bio-catalytic potential of oxovanadium(IV) Schiff base complexes derived from 2-hydroxy-4-(prop-2-yn-1-yloxy)benzaldehyde and alicyclic/aromatic diamines, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317313166

2072 A. Tokatli, F. Ucun, K. Sütçü, Spectral analysis and quantum chemical studies of chair and twist-boat conformers of cycloheximide in gas and solution phases, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017313686

2073 Oswaldo Yañes-Osses, Alejandro Vasquez, Ricardo Pino, et al., Exploiting Electronic Strategies to Stabilize a Planar Tetracoordinate Carbon in Cyclic Aromatic Hydrocarbons, Chem. Commun. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cc/c7cc06248f

2074 Xiaoxi Zhou, Jingjing Wu, Yulei Ha, et al., Rational Design and Synthesis of Unsaturated Se-Containing Osmacycles with σ-Aromaticity, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201703870/full

2075 Huijuan Yuan, Songyan Feng, Keke Wen, et al., The excited-state intramolecular proton transfer in Nsingle bondH-type dye molecules with a seven-membered-ring intramolecular hydrogen bond: A theoretical insight, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517308533

2076 Hao-Yan Yin, Juan Tang, Jun-Long Zhang, Sulfur speciation defined subcellular localization of coumarin derivatives: Correlation of structural relationship to biological behaviors, Chinese Chem. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S1001841717304242

2077 Dariusz Wojciech Szczepanik, Marcin Andrzejak, Justyna Dominikowska, et al., The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp06114e#!divAbstract

2078 Anna A. Melekhova, Alexander S. Novikov, Taras L Panikorovsky, et al., Novel Family of Homoleptic Copper(I) Complexes Featuring Disubstituted Cyanamides: Combined Synthetic, Structural, and Theoretical Study, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02798b


2079 Jason T. A. Gall, Javix Thomas Fan Xie, et al., Rotational spectroscopy of the methyl glycidate–water complex: conformation and water and methyl rotor tunnelling motions, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05464e#!divAbstract

2080 Yao-Dong Song, Liang Wang, Li-Ming Wu, Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl, J. Mol. Model., 23, 316 (2017) https://link.springer.com/article/10.1007/s00894-017-3486-6

2081 Bijan Mondal, Ranjit Bag, K Bakthavachalam, et al., Synthesis, Structures and Characterization of Dimeric Neutral Dithiolato-Bridged Tungsten Complexes, Eur. J. Inorg. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/ejic.201701088/full

2082 S. Salehi, M. Izadyar, A.S. Saljooghi, Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures, Phys. Chem. Res. (2017) http://www.physchemres.org/article_51152.html

2083 Samaneh Bagheri Novir, Molecular structure, electronic properties and charge transfer analysis of clopenthixol as a nano-drug with quantum chemical calculations, Can. J. Phys. (2017) http://www.nrcresearchpress.com/doi/abs/10.1139/cjp-2017-0420

2084 Xue Wu, Zhidong Chang, Junchao Yuan, et al., Synergistic effect of fluorinated hexane as diluent of fluorinated octanol for salicylic acid extraction, J. Ind. Eng. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S1226086X17305282

2085 Yao-Dong Song, Liang Wang, Qian-Ting Wang, Structures and nonlinear optical properties of alkali atom/superalkali doped pyridinic vacancy graphene, Optik (2017) http://www.sciencedirect.com/science/article/pii/S003040261731313X

2086 Ibon Alkorta, Anthony C. Legon, Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds, Molecules, 22, 1786 (2017) http://www.mdpi.com/1420-3049/22/10/1786/htm

2087 Gaetano Angelici, Marcin Gorecki, Gennaro Pescitelli, Synthesis and structure analysis of ferrocene-containing pseudopeptides, Peptide Sci. (2017) http://onlinelibrary.wiley.com/doi/10.1002/bip.23072/full

2088 Guoxian Gu, Tilong Yang, Ouran Yu, et al., Enantioselective Iridium-Catalyzed Hydrogenation of α-Keto Amides to α-Hydroxy Amides, Org. Lett. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.orglett.7b02912

2089 Vidya V.Menon, Y.Sheena Mary, Y.Shyma Mary, et al., Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017314503

2090 Hai-Xia Wang, Min Pu, Yu-Cheng Ding, Density functional theoretical studies on the ring-opening polymerization mechanism of oxetane cation series compounds, RSC Adv., 7, 49626 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra09317a

2091 Daoyuan Zheng, Mingzhen Zhang, Guangjiu Zhao, Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution, Sci. Rep., 7, 13766 (2017) http://www.nature.com/articles/s41598-017-14094-5

2092 Jianzhong Fan, Lei Cai, Lili Lin, Chuankui Wang, Excited State Dynamics for Hybridized Local and Charge Transfer State Fluorescent Emitter with Aggregation Induced Emission in Solid Phase: A QM/MM study, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp05009g

2093 Xiaofang Cao, Chunying Rong, Aiguo Zhong, et al., Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25090/full

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2098 Dalila Khlaifia, Florian Massuyeau, Christopher P. Ewels, et al., DFT Modeling of Novel Donor-Acceptor (D-A) Molecules Incorporating 3-hexylthiophene (3HT) for Bulk Heterojunction Solar Cells, Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201701481/full

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2100 Yaru Jing, Rongxiu Zhu, Chengbu Liu, Dongju Zhang, Theoretical Elucidation of the Mechanism and Kinetic Experimental Phenomena on the Esterification of Alpha-Tocopherol with Succinic Anhydride: Catalyses of a Histidine Derivative vs. an Imidazolium-based Ionic Liquid, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b02102

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2162 Julian Cruz-Borbolla, Esteban Garcia-Ochoa, Jayanthi Narayanan, et al., Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60), J. Mol. Model., 23, 342 (2017) https://link.springer.com/article/10.1007/s00894-017-3510-x

2163 Ahmad Motahari, Alireza Fattahi, Theoretical aspects of the enhancement of metal binding affinity by intramolecular hydrogen bonding and modulating pKa values, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj02693e

2164 Hongliang Wang, Chengbu Liu, Dongju Zhang, Mechanistic study on the Rh(III)-catalyzed synthesis of indolines via selective O-atom transfer of arylnitrones: Origins of the regioselectivity and the improved yield with pivalic acid additive, J. Organometal. Chem., 854, 15 (2018) https://www.sciencedirect.com/science/article/pii/S0022328X17306332

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2166 Mauro Fianchini, Synthesis meets theory: Past, present and future of rational chemistry, Phys. Sci. Rev., 20170134 (2017) https://www.degruyter.com/view/j/psr.ahead-of-print/psr-2017-0134/psr-2017-0134.xml

2167 Snehal V. Ingle, Kaustubh A. Joshi, Exploring Quantum Chemical Descriptors and Molecular Docking Approach for Designing Antagonist Search Model for the Glycine/NMDA Receptor Site, ChemistrySelect (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201702291/full

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2169 Yang Wang, Donghui Wei, Mingsheng Tang, Computational Study on γ-C–H Functionalization of α,β-Unsaturated Ester Catalyzed by N-Heterocyclic Carbene: Mechanisms, Origin of Stereoselectivity, and Role of Catalyst, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b01992

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2171 Paul Jerabek, Beatriz von der Esch, Hubert Schmidbaur, Peter Schwerdtfeger, Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu), Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02434

2172 Guoyu Yang, Kechen Wu, Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08810

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2178 Dana Nachtigallova, Robert Sedlak, Saltuk M. Eiyrilmez, Pavel Hobza, The Role of the σ-hole in Stability of Non-bonded Chalcogenide… Benzene Interactions: the Ground and Excited States, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05537d

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2194 Sergio Manzetti, Bonding of Butylparaben, Bis(2-ethylhexyl)-phthalate, and Perfluorooctanesulfonic Acid to DNA: Comparison with Benzo[a]pyrene Shows Low Probability for Strong Noncovalent DNA Intercalation, Chem. Res. Toxicol. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.chemrestox.7b00265

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2372 Jin-Chang Guo, Lin-Yan Feng, Xiao-Ying Zhang, Low-dimensional nanocomplexes based on planar tetracoordinate Si/Ge: nanoribbons XnNi2n+2Cl2n+2 (X = Si, Ge) and nanotubes SinNi2nCl2n, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300525

2373 Jieqiong Wang, Ning Du, Hongshan Chen, Structure and stability of AlnMgm (n=4-8,m=1-3) clusters: genetic algorithm and density functional theory approach, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300495

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2385 Ahmad Abdolmaleki, Mehrdad Dadsetani, Abedin Zabardasti, Improving the first hyperpolarizability of anthracene through interaction with HX molecules (Xdouble bond; length as m-dashF, Cl, Br): A theoretical study, Spectrochim Acta A, 196, 353 (2018) https://www.sciencedirect.com/science/article/pii/S1386142518301598

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2387 Neil Qiang Su, Zhenyu Zhu, Xin Xu, Doubly hybrid density functionals that correctly describe both density and energy for atoms, (2018) http://www.pnas.org/content/early/2018/02/13/1713047115.short

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2444 Neha Patel, Minhajul Arfeen, Radhika Sood, et al., Can Remote N-Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure and Quantum Chemical Analysis of N+ Centre Complexes, Chem. Eur. J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/chem.201705999/full

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2450 Zhao Tan, An Yong Li, Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding, J. Mol. Model., 24, 90 (2018) https://link.springer.com/article/10.1007/s00894-018-3605-z

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2811 Harjinder Singh, The mechanistic study of reaction between N-benzoyl carbamates and aliphatic/aromatic amines for synthesis of substituted N-benzoyl urea derivatives: a DFT approach, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1171-8

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2814 Santiago Aparicio, Cafer T. Yavuz, Mert Atilhan, Structural Elucidation of Covalent Organic Polymers (COP) and Their Linker Effect on Gas Adsorption Performance via Density Functional Theory Approach, ChemSelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201801849

2815 Swah Mohd. Nashre-ul-Islam, Debajit Dutta, Ankur K.Guha, Manjit K. Bhattacharyya, An unusual werner type clathrate of Mn(II) benzoate involving energetically significant weak CH⋯C contacts: A combined experimental and theoretical study, J. Mol. Struct., 1175, 130 (2019) https://www.sciencedirect.com/science/article/pii/S0022286018309207

2816 Vivek Sharma, Plinio Cantero-López, Osvaldo Yañez-Osses, Ashish Kumar, Effect of Cosolvents DMSO and Glycerol on the Self-Assembly Behavior of SDBS and CPC: An Experimental and Theoretical Approach, J. Chem. Eng. Data (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jced.8b00326

2817 P.K. Sruthi, Nagarajan Ramanathan, Shubhra Sarkar, Sundararajan Kalyanasundaram, Pentavalent Phosphorus as a Unique Phosphorus Donor in POCl3 Homodimer and POCl3-H2O Heterodimer: Matrix Isolation Infrared Spectroscopic and Computational Studies, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03937b#!divAbstract

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2819 M. Darvish Ganji, H. Tavassoli Larijani, R. Alamol-hoda, M. Mehdizadeh, First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids, Sci. Rep., 11400 (2018) https://www.nature.com/articles/s41598-018-29887-5

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2825 Teng Fei, Yao Du, Chunlin He, Siping Pang, Theoretical investigations on azole-fused tricyclic 1,2,3,4-tetrazine-2-oxides, RSC Adv., 8, 2723 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra05274c

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2827 Fehmi Bardak, Experimental and DFT analysis of structural and spectroscopic features of nitroterephthalic acid, and computational insights into its molecular interactions with hER-α via molecular docking, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018309360

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2831 HuiLi Xu, JianBo Cheng, HaiBei Li, Tetrel bonds between PhSiF3/PhTH3 (T = Si, Ge, Sn) and H3ZO (Z = N, P, As): A pentacoordinate silicon (IV) complex, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25660

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2990 Guo-zheng Zhao, Dong-fang Yang, Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure, RSC Adv., 8, 32241 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra05029e

2991 Wanrun Jiang, Jia Wang, Rui Wang, Zhigang Wang, Dependence of characteristic interlayer vibration modes on interlayer spin arrangement in stacked graphene nanofragments, Carbon (2018) https://www.sciencedirect.com/science/article/pii/S0008622318308856

2992 Junjian Miao, Zhenhai Xiong, Yi Gao, The effects of aerogen-Bonding on the geometries and spectral properties of several small molecular clusters containing XeO3, J. Phys.: Condens. Matter (2018) http://iopscience.iop.org/article/10.1088/1361-648X/aae3d1/meta

2993 Mamoni Garai, Ajit Das, Mayank Joshi, et al., Synthesis and Spectroscopic Characterization of a Photo-stable Tetrazinc(II)-Schiff base Cluster: A Rare Case of Ligand Centric Phenoxazinone Synthase Activity, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718305965

2994 Weiying He, Brian O. Patrick, Pierre Kennepohl, Identifying the missing link in catalyst transfer polymerization, Nat. Commun., 9, 3866 (2018) https://www.nature.com/articles/s41467-018-06324-9

2995 Sandra J. Lundell, Quantum Mechanical Studies of N-H···N Hydrogen Bonding in Acetamide Derivatives and Amino Acids, Master dissertation of Utah State University, 7309 (2018) https://digitalcommons.usu.edu/etd/7309

2996 Yulia S. Panova, Alexandra V. Sheyanova, Nataliya V. Zolotareva, 2,2′‐Azobispyridine in Phosphorus Coordination Chemistry: A New Approach to 1,2,4,3‐Triazaphosphole Derivatives, Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800831

2997 Hongfang Li, Shaoqin Ma, Xiya Zhang, et al., Generic haptens synthesis, broad-specificity monoclonal antibodies preparation and ultrasensitive ELISA for five antibacterial synergists in chicken and milk, J. Agric. Food Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.8b03834

2998 Yajuan Han, Ya-Juan Feng, Shou-Kui Miao, et al., Hydration of 3-hydroxy-4,4-dimethylglutaric Acid with Dimethylamine Complex and Its Atmospheric Implications, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04029j

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3000 Frankie D. White, Alyssa N. Gaiser, Evan J. Warzecha, et al., Examination of Structure and Bonding in 10-Coordinate Europium and Americium Terpyridyl Complexes, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02085