Shermo：A general code for calculating molecular thermodynamic properties

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Latest version：2.6 (First release: 2024-Feb-11)

Developer

Dr.Tian Lu(Contact: sobereva[at]sina.com. Beijing Kein Research Center for Natural Sciences, China)

If you encountered any difficulty in using Shermo, or you have found bug, or you have any suggestion on improving Shermo, please feel free to contact me!

Note: There is a nice online version of Shermo maintained by Stevan Armaković:https://atomistica-online-shermo.anvil.app. After uploading a file, you will quickly obtain result from the webpage. Please contact corresponding developer if you have any relevant question.

Citation

If Shermo is utilized in your work,the following paper must be cited in your article:

Tian Lu, Qinxue Chen, Shermo: A general code for calculating molecular thermodynamic properties,Comput. Theor. Chem.,1200, 113249 (2021) DOI:10.1016/j.comptc.2021.113249

If you do not have permission to access the above paper, see preprint version DOI:10.26434/chemrxiv.12278801, but please cite the above one.

Download

Manual:Shermo_manual_2.6.pdf. Many examples and introduction of background knowledge of thermochemistry calculation can also be found in the manual.

Executable file:Shermo_2.6.zip(including executable files of Windows and Linux platforms with manual)

Source code (in Fortran):Shermo_2.6_src.zip

Quickly getting start

Learning basic usages of Shermo in minutes (Video tutorial):https://youtu.be/qGJRt4j-5mY

中国的用户可以看此文快速入门：使用Shermo结合 程序方便地计算分子的各种热力学数据

使用Shermo程序计算各种热力学数据的基本操作演示视频：https://www.bilibili.com/video/BV1EN411X7b3/

Introduction of Shermo

What is Shermo?

Shermo program is a free, general, very easy-to-use and flexible code for calculating molecular thermochemistry data based on ideal gas assumption. Although most quantum chemistry programs have their own codes used to calculate thermochemistry data after performing frequency analysis, their functionalities are very limited, and usually their outputs are inconvenient to read, especially for beginners. The aim of developing Shermo is making calculation of various basic and some advanced thermochemistry data as convenient as possible, and meantime providing deeper insight into their components.

Features of Shermo

• Output file of frequency analysis task of various quantum chemistry programs can be used as input file, including Gaussian, ORCA, GAMESS-US, NWChem, CP2K and xtb. Other programs can also utilize Shermo to compute thermochemistry data as long as they can generate the .shm file defined by Shermo.
• All common thermochemistry quantities can be calculated, including internal energy (U), enthalpy (H), entropy (S), constant volume heat capacity (C_V), constant pressure heat capacity (C_P) and partition function (q).
• Contributions of translation, rotation, vibration, electron to various thermochemistry properties are outputted in a very compact and clear format. Contribution of every vibrational mode can also be printed to understand their influences on the calculated properties.
• Temperature and pressure can be easily scanned.
• Conformation/configuration weights and weighted thermodynamic data can be obtained.
• Thermochemistry properties can be calculated based on the standard rigid-rotor harmonic oscillator (RRHO) model. While in order to much better deal with low frequencies, two kinds of quasi-RRHO treatments can also be used: (1) Raising lower frequencies to a specific value (2) Interpolation between harmonic oscillator and free-rotor approximations (for entropy part, and can also be for internal energy part, corresponding to Grimme’s and Minenkov’s models, respectively).
• Imaginary frequencies are allowed to be treated as real frequencies.
• Frequency scaling factors for ZPE, heating contribution to internal energy, entropy and heat capacity can be individually specified.
• Point group and rotational symmetry number can be automatically assigned.
• Variation of Gibbs free energy due to concentration change from current state to specific state can be taken into account.
• Shermo can not only run in interactive mode but also run in command-line mode, thus it can be easily incorporated into shell script for batch processing.
• Very easy to use. The program can be used without installation, and users do not need to prepare any running environment like Python.
  

Update History

2024-Feb-11:Version 2.6. g98.out file outputted by vibrational analysis task of xtb is supported to calculate thermodynamic data. See Section 2.4 of manual for detail.

2024-Feb-3:Version 2.5. Small imaginary frequencies are allowed to be treated as real frequencies when calculating thermodynamic data for situations with small imaginary frequencies, see Section A.4 of manual on discussion about this treatment. Correspondingly, a new parameter "imagreal" is added tosettings.ini, imaginary frequencies with norm smaller than this value (usually 100 cm^-1) will be treated as real frequencies.

2024-Jan-31:Updated version 2.4.2. Fixed a bug that point group cannot be specified directly with argument "-PGlabel" in command-line mode.
2024-Jan-16:Version 2.4.2. Fixed a bug for ilowfreq=3, namely the free rotor contribution was not correctly calculated by older versions (1/2 factor is missed). Thanks Leo Lugo for reporting.

2023-Dec-6:Version 2.4.1.A new parameter "intpvib" is added tosettings.ini. It makes user to customize the vibrational frequency threshold used in interpolation when ilowfreq=2 and 3. In older version, this parameter is fixed to 100 (cm^-1).

2023-Jul-8:Version 2.4.J. Comput. Chem.,44, 1807 (2023) suggests applying interpolation between harmonic oscillator and free rotor models to both entropy and internal energy to obtain better result and more consistent theory than only applying it to entropy. Now this scheme has been implemented and can be used by setting "ilowfreq" insettings.inito 3.

2023-May-4:Version 2.3.6. Fixed minor bugs of dealing with CP2K output file. In addition, rule has changed to: when dealing with CP2K output file, if imode=1 (use for periodic systems), point group will simply be set to C1 since determining it is meaningless in this case, while for imode=0 (used for isolated systems), point group will be determined as usual to proper account for rotation contribution.

2023-Jan-21:Version 2.3.5, now compatible with CP2K 2023.1.

2022-Oct-7:Updated Version 2.3.4, fixed a bug, which causes crashing when loading ORCA output file with "usesym" keyword.

2022-Apr-1:Updated Version 2.3.4, fixed a bug of loading modmass setting from settings.ini file.

2022-Mar-24:Updated Version 2.3.4, making it compatible with CP2K 9.1.

2022-Jan-24:Version 2.3.4. Bug fixed: When dealing with multiple systems recorded in a list file, point group is only determined for the first system rather than respectively determined for each system.

2022-Jan-9:Version 2.3.3. Bug fixed: When loading frequencies from ORCA output file, if a frequency ends with "0.00", e.g. 2580.00, then frequencies cannot be correctly loaded, leading to wrong vibrational contribution.

2021-Dec-28:Version 2.3.2. "PGlabel" parameter in settings.ini now supports four-letter point group label, such as D11h.

2021-Dec-23:Version 2.3.1. Fixed a bug: When explicitly considering electronic transition contribution by defining excitation energies in .shm file, the thermal corrections to U, H, G contributed by electronic transition are incorrect.

2021-Sep-4:Version 2.3. Variation of Gibbs free energy due to concentration change from present state to specific state can be printed and automatically added to reported Gibbs free energy. See corresponding description in Section 2.3 of manual for detail and example in Section 3.8.

In addition, Shermo now can be invoked by Molclus since version 1.9.9.6 (http://www.keinsci.com/research/molclus.html) for calculating thermodynamic data during configuration/coformation search.

2021-Jun-17:Version 2.2. New option "imode" has been added to settings.ini. When it is set to 1, then translation and rotation contributions to thermodynamic data will be ignored. This is suitable for crystal, slab and adsorbate systems.

2021-Apr-27:Version 2.1.2. Fixed a bug: Frequency analysis task of ORCA cannot be normally loaded if effective core potential is used.

2021-Apr-14:Version 2.1.1. Fixed a bug: The unit of the energy read from CP2K output file is wrong.

2021-Mar-18:Version 2.1. Source code of Shermo is now available for public download. A new section "Appendix 2: Structure and subroutines of Shermo" has been added at the end of manual to facilitate professional users to easily extend the functionality of Shermo. A video tutorial of Shermo has been presented.

2021-Feb-10:Version 2.0.8. Output file of vibrational analysis task of CP2K has been supported, see manual for detail. "PGlabel" parameter now can be specified via argument.

2021-Feb-8:Version 2.0.7. Point group now can be directly specified by "PGlabel" parameter in settings.ini. See manual for supported point group labels.

2021-Feb-4:Version 2.0.6. Fixed a bug: U, H, G are shown as NaN when temperature is set to 0.

2020-Sep-30:Version 2.0.5. Fixed a bug: Rotational symmetry number of molecules of Th point group cannot be assigned.

2020-Sep-20:Version 2.0.4.
Bug Fixed: (1) Rotation contribution is wrong for single atom system in rare cases. (2) In the printed information, the negative sign of -TS term is missing.
Section 3.8 has been added to manual to show how to use shell script to invoke Shermo to deal with a batch of files.

2020-Jul-23:Version 2.0.3. Fixed a bug: Rotation entropy in scan task is incorrect for linear molecule

2020-Jul-12:Version 2.0.2. Fixed a bug: Rotation symmetry number cannot be identified for molecule of Td point group

2020-May-20:Version 2.0.1. Fixed the bug of loading frequency scale factor for heat capacity

2020-May-14:Updated version 2.0. Now electronic energy can be directly specified via the "E" parameter, and in the conformation weighted calculation, electronic energies can be directly specified in the list file.

2020-May-12:Initial release of version 2.0

Published papers that utilized Shermo

Shermo has been utilized by more and more computational chemists in their daily research due to its unique value. The following publications have employed and cited Shermo (incomplete list):

1. Ran Ran, Hanwen Yan, Guoliang Zhang, et al., Elucidating the Promotional Effects of the Al Element on the Catalytic Performance of Al–Cs/SiO2 for Methyl Methacrylate Synthesis via One-Step Aldol Condensation, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c01488
2. Yubo Chen, Zhao Yang, Jie Li, et al., Research on the combustion characteristics of R1243zf and its binary mixtures with R134a and R13I1, Energy (2024) https://www.sciencedirect.com/science/article/pii/S0360544224027403
3. Yingying Wang, Jiayi Guo, Chenqi Bai, et al., H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum, Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0039602824001316
4. Tong Xiaogang, Liu Qiangqiang, Zeng Xianguang, Chen Yuting, Matching Parameters for Vapor Deposition Process of Parylene C, J. Phys., 2821, 012003 (2024) https://iopscience.iop.org/article/10.1088/1742-6596/2821/1/012003/pdf
   
5. Yongqi Pan, Shenyuan Zhao, Lijie Wang, et al., Large-scale production of cefazolin in a microreactor with a low impurity content and high yield, Chem. Eng. J., 497, 154887 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724063782
6. Simin Li, Hongyan He, Yanlei Wang, Predicting Heat Capacity of Molecular Fluids Using Interpretable Machine Learning Model, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c02495
7. DingWei Gan, XiangMin Lei, RenWu Zhou, et al., A plausible pathway to prebiotic peptides via amino acid amides on the primordial Earth, Earth Planet. Phys., 8, 1 (2024) https://doi.org/10.26464/epp2024050
8. Huan Zhang, Xinyu Mao, Shuangli Du, et al., Micromechanism of the effect of coal functional groups on the catalytic/esterification reaction of acetic acid, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224018555
9. Zi-han Xu, Yu-wei Ding, Hui-min Xie, et al., Alkyl effects on charge recombination in copper electrolyte-based dye-sensitized solar cells: Insights for targeted molecular design towards high performance, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524011545
10. Chenxiao Wang, Kui Liu, Yinghao Wu, et al., A-site doping of cobalt-free Ba1-xAxFeO3-δ (A=Ca, Sr) as cathode for proton-conducting ceramic cells, Int. J. Hyd. Energy, 83, 874 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924033536
11. Lin Li, Qing Pang, Binbin Chen, et al., A General Approach for the Synthesis of Cyanoisopropyl Bicyclo[1.1.1]pentane (BCP) Motifs by Energy Transfer Process, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c02674
12. Shen Li, Zhong-Xin Liu, Yin-Ning Zhou, Zheng-Hong Luo, Determining the Kinetic and Thermodynamic Parameters of Anionic Polymerization of Styrene Using Linear Free-Energy Relationship, Macromol. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/mren.202400021
13. Jing Wang, Lei Zhuang, Enze Gao, et al., Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02966
14. Li-Xiu Ran, Da-Wei Deng, Yun-Bo Li, et al., The Role of Cu Clusters on Two-Electron CO2 Reduction at SnS2 Surface: A First-Principles Study, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03960
15. Bin Cui, Yuting Zheng, Hui Sun, et al., Catalytic enantioselective intramolecular hydroamination of alkenes using chiral aprotic cyclic urea ligand on manganese (II), Nat. Commun., 15, 6647 (2024) https://www.nature.com/articles/s41467-024-50757-4
16. Jialiang Liang, Peng Zhen, Liping Liu, et al., Functional group-specific reduction of Cr(VI) by low molecular weight organic acids in frozen solution: Kinetics, mechanism and DFT calculation, Water Res., 265, 122221 (2024) https://www.sciencedirect.com/science/article/pii/S0043135424011205
17. Jianbo Fu, Hui Ren, Xiaohan Liu, et al., Molecular revelation of the thermal decomposition mechanism of glycidyl azide polymer in nitrate esters matrix, Combust. Flame, 268, 113648 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024003572
18. Xiaoyang Liu, Shivani Kozarekar, Alexander Shaw, et al., Understanding ceiling temperature as a predictive design parameter for circular polymers, Cell Rep. Phys. Sci., 5, 101910 (2024) https://www.cell.com/cell-reports-physical-science/fulltext/S2666-3864(24)00146-2
19. Ji-Feng Yang, Wan-Li You, Deng You, et al., Theoretical analysis of naproxen reaction with sulfate and hydroxyl radicals in the aqueous phase: investigating reactive sites and reaction kinetics, Chemosphere (2024) https://www.sciencedirect.com/science/article/pii/S0045653524018472
20. Shaaban A. Elroby, Sobhi M. Gomha, Abdelwahed R. Sayed, et al., The Synthesis of 1,3,4-Thiadiazoles, 1,3,4-Selenadiazoles and Pyrazolo[3,4-d]pyrimidine Derivatives: Utility of hydrazonoyl bromide and DFT study, Results Chem, 9, 101666 (2024) https://www.sciencedirect.com/science/article/pii/S221171562400362X
21. An Ning, Jiewen Shen, Bin Zhao, et al., Overlooked significance of iodic acid in new particle formation in the continental atmosphere, PNAS, 121, e2404595121 (2024) https://www.pnas.org/doi/abs/10.1073/pnas.2404595121
22. Zhe Ding, Li Guo, Chao Hua, et al., Investigation of the Thermodynamic Characteristics of Low-Temperature Hydrogenation of silicon Tetrachloride, Silicon (2024) https://link.springer.com/article/10.1007/s12633-024-03085-7
23. Mengyu Fu, Lixiang Sun, Qing’an Qiao, et al., Mechanism and thermal rate constant for the atmospheric oxidation of coumarin in the atmosphere, Comput. Theor. Chem., 1239, 114785 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003244
24. Hongxiang Zhang, Lihong Wei, Yuewen Sun, et al., Brønsted Acid Site Catalytic Role in Methane Dehydroaromatization over Mo/HZSM-5., ACS Catal., 14, 11591 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c02300
25. Simin Li, Jinliang Zhang, Ju Liu, et al., Fluid_Thermo Database for Molecular Liquids and Ionic Liquids and Cluster Analysis on the Liquid Thermal Conductivity, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00234
26. Qi Zhai, Kiyofumi Kurumisawa, Hegoi Manzano, et al., New insights in the adsorption behavior of triethanolamine on OPC by experimental and theoretical study, Cement Concrete Res., 184, 107610 (2024) https://www.sciencedirect.com/science/article/pii/S0008884624001911
27. Wei Wang, Shiwei Deng, Jinzhong Lin, Defang Ouyang, Modeling on in vivo disposition and cellular transportation of RNA lipid nanoparticles via quantum mechanics/physiologically-based pharmacokinetic approaches, Acta Parm. Sin. B (2024) https://www.sciencedirect.com/science/article/pii/S2211383524002429
28. David Dalmau, Juan V. Alegre-Requena, Integrating digital chemistry within the broader chemistry community, Trends in Chem. (2024) https://www.cell.com/trends/chemistry/abstract/S2589-5974(24)00117-5
29. Xiao Zhang, Qing Xia, Xin Gao, et al., Efficient Synthesis of Organosulfur Compounds via Electrochemical Biomass Conversion, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4674250/v1
30. Ruihong Wang, Yi Zhao, Wenjun Xue, et al., Novel antioxidant peptides from soybean protein by employ computational and experimental methods and their mechanisms of oxidative stress resistance, J. Mol. Struct., 1318, 139284 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018003
31. Zixuan Yang, Shuangfei Zhu, Le Zhang, et al., Impact of regioisomerism on unimolecular decomposition reactions of energetic materials: Quantum chemistry modeling of ICM-103 and NAPTO, Comput. Theor. Chem., 1239, 114722 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002615
32. Xijie Ban, Wei Yu, Chao Liu, et al., Thermal stability and pyrolysis mechanism of decamethyltetrasiloxane (MD2M) as a working fluid for organic Rankine cycle, Energy, 306, 132446 (2024) https://www.sciencedirect.com/science/article/pii/S0360544224022205
33. Yang Long, Jinbao Huang, Weifeng Xu, et al., Mechanistic and kinetic insights into the thermal degradation of decabromodiphenyl ethane, Environ Pollut., 359, 124539 (2024) https://www.sciencedirect.com/science/article/pii/S0269749124012533
34. Dacheng Wang, Huijin Mao, Zelian Zhao, et al., Reprogramming of the Aurantinin Polyketide Assembly Line to Synthesize Auritriacids by Excising an Atypical Enoyl-CoA Hydratase Domain, Adv. Sci. 2024, 2401708 (2024) https://doi.org/10.1002/advs.202401708
35. Shengxian Xian, Ye Xie, Qing Xu, et al., Mechanism insight into the conversion between COS and thiophene during CO2 gasification of carbon-based fuels, Sci. Rep., 14, 15989 (2024) https://www.nature.com/articles/s41598-024-67180-w
36. Xuyan Shen, Pan Feng, Yiwei Zhang, et al., Multi-step nucleation of C-S-H: DFT simulation on silicate oligomerization and Si(Qn) evolution dynamics, Const. Build. Mater., 439, 137372 (2024) https://www.sciencedirect.com/science/article/pii/S0950061824025145
37. Xiao-Mei Ma, Shen Li, Hui-Long Wei, Zheng-Hong Luo, Study on the Condensation of 2-((4-Aminophenyl)sulfonyl)ethyl Hydrogen Sulfate with Alendronic Acid: Mechanism, Kinetics, and Reactor Modeling, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c02015
38. Yutong Wang, Mingxuan Zhu, Guozhu Liu, et al., Initial pyrolysis of perhydroacenaphthene conformers: A multi-scale simulation and experimental analysis, J. Anal. Appl. Pyrolysis, 181, 106627 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024002821
39. Ren-Zhong Li, Yuan-Yi Li, Liang Lu, et al., Stabilizing the zwitterionic form of cysteine under the cooperation of cation (Li+)-anion (I−) and water, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424003968
40. Wang Fengxiao, Jia Jinzhang, Zhao Tenglong, Suppression performance and mechanism of ultrafine palygorskite powder on methane explosion in a pipeline network, Fuel, 373, 132217 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124013656
41. Weifeng Xu, Guiying Pan, Jinbao Huang, et al., Pyrolysis mechanistic study on sulfated polysaccharide from marine algal biomass with density functional theory method, Ind. Crops Prod., 219, 119103 (2024) https://www.sciencedirect.com/science/article/pii/S092666902401080X
42. Zhiyuan Zhang, Xiurui Cui, Xiaolei Qu, et al., Revealing Molecular Structures of Nitrogen-Containing Compounds in Dissolved Black Carbon Using Ultrahigh-Resolution Mass Spectrometry Combined with Thermodynamic Calculations, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c01829
43. Bailey Hanson, Madelyn Smith, Pengfei Li, Accuracy of Discrete-Continuum Solvation Model for Cations-A Benchmark Study, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/6670952801103d79c56be287
44. Jun Ma, Zhi Shen, Guoxuan Li, et al., Amide solvents for extraction and separation of 1-hexene from n-heptane: Effect of the amount of methyl groups, Fuel, 372, 132134 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124012821
45. Kun Zhang, Zhenwei Wu, Zheng Yang, et al., Mn single atoms coordinated with N and O and embedded in activated carbon for supercapacitor and oxygen evolution reaction applications, J. Energy Storage, 94, 112395 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24019819
46. Yu Jiang, Si-Chao Liu, Li-Ping Zhang, et al., Immobilization of Nickel- and Cobalt-Based Complexes in NH2-UiO-66 for Efficient CO2 Photoreduction, Chem. Eng. J., 494, 153100 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724045881
47. Wei Chen, Karolina A. Tarach, Kinga G´ora-Marek, Anmin Zheng, Confinement driving mechanism of surface methoxy species formation in mordenite zeolite: An interplay of different molecular factors, Appl. Catal. B, 357, 124306 (2024) https://www.sciencedirect.com/science/article/pii/S0926337324006209
48. Guo-Wei Guan, Su-Tao Zheng, Shuang Ni, et al., Cobalt-based Polymerized Porphyrinic Network for Visible-light-driven CO2 Reduction, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c04487
49. Xingang Qi, Xujun Li, Yong Huang, et al., Combining experiment and theory to study the mechanism of lignin supercritical water gasification, Renewable Energy (2024) https://www.sciencedirect.com/science/article/pii/S0960148124008541
50. Qingxia Duan, Yunpeng Wang, Xiaoli Zhang, et al., Visualization of Acrolein Upregulation during Ferroptosis by a Ratiometric Fluorescent Probe, Anal. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c01690
51. Nan Li, Xinbo Yang, Xiuyuan Li, et al., Enhancing the detonation performance of azobis-triazole energetic derivatives via inducing the N-oxide groups, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00183d/
52. Tiancheng Xiang, Hongyan Si, Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies, Theor. Chem. Acc., 143, 49 (2024) https://link.springer.com/article/10.1007/s00214-024-03126-9
53. Fangfang Li, Xunchao Zhang, Lihua Kang, Theory study on catalytic hydrogenation of CO2 to formic acid over Si, N-doped modified graphene quantum dots supported single atom Fe, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27425
54. Sheng Yuan, Ying Wan, Li Wang, et al., Molecular mechanism of elemental sulfur dissolution in H2S under stratal conditions, RSC Adv. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra01764a
55. Yawei Song, Sheng Su, Zheng Zhao, et al., Effects of inorganic sodium on the soot generation of coal particle: Insights with PLIF and DFT calculation, Fuel, 371, 132012 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124011608
56. Yue Qin, Qing Zhang, Wen-Yu Zou, et al., Two Polymorphs of a New AIEgen from Transition-metal-free Cross-coupling Reactions: A Combined Experimental and Crystal Structure Prediction Study, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012766
57. Yuxuan Zhang, Yushu Jiang, Guisheng Li, et al., Reaction mechanism and kinetics of kerogen dehydrogenation and cyclization investigated by density functional theory, Fuel, 371, 131972 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124011207
58. Xiaolong Wu, Yejuan Xue, Zezhuo Li, et al., Molecular design of highly Li-ion conductive cathode-electrolyte interface enabling excellent rate performance for lithium-ion batteries, Chem. Eng. J., 493, 152512 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724039998
59. Junxing Han, Chenhao Gong, Can He, et al., Functionalized melamine-based Dendron-OMS hybrids as highly-efficient catalysts for the nitroaldol (Henry) reaction, J. Catal. (2024) https://www.sciencedirect.com/science/article/pii/S0021951724002793
60. Jun Zhang, Liangliang Gao, Huiting Lin, et al., Discovery of Antibacterial Compounds against Xanthomonas citri subsp. citri from a Marine Fungus Aspergillus terreus SCSIO 41202 and the Mode of Action, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02769
61. Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Theoretical insight into NO formation and reduction at biochar N-sites: Influence of different oxygen-containing functional groups, J. Environ. Chem. Eng., 12, 113147 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724012776
62. Xinling Zhong, Weixin Kong, Zhiyuan Dong, et al., A novel ILs biphasic absorbent with low regeneration energy consumption for CO2 capture: Screening of phase separation regulators and mechanism study, Chem. Eng. J., 493, 152454 (2024) https://www.sciencedirect.com/science/article/pii/S138589472403941X
63. Binchen Wang, Shaohua Dou, Shang Wang, et al., Molecular mechanism of saturated aldehyde oxidation: A DFT insight into volatiles forming from decanal thermal oxidation, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624014018
64. Shujun Sun, Jun Zhang, Changdong Sheng, Hui Zhong, Theoretical and experimental studies of NO removal in alkaline H2O2 system, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017313
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