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结合量子化学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 to settings.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 to settings.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" in settings.ini to 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. Yuanye Zhuang, Shiyang Bai, Meng Ge, et al., The efficient metal- and halogen-free polymer catalyst for the intensification on CO2 cycloaddition, Appl. Catal. A (2024) https://www.sciencedirect.com/science/article/pii/S0926860X24004411
2. Ziyang Lu, Huijun Yang, Jianming Sun, et al., Conformational isomerism breaks the electrolyte solubility limit and stabilizes 4.9 V Ni-rich layered cathodes, Nat. Commun., 15, 9108 (2024) https://www.nature.com/articles/s41467-024-53570-1
3. Nan Wang, Yi Li, Xiujie Cheng, et al., Property of waste bottle-grade polyethylene terephthalate restored by Ti-based catalysts, AIChE J. (2024) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18629
4. Xin Ouyang, Senhua Chen, Qiling Chen, et al., Anti-inflammatory polyketides from Santalum album derived endophytic fungus Hypomontagnella sp. TX-09, Mycology (2024) https://doi.org/10.1080/21501203.2024.2397600
5. Shuhang Li, Xianglin Liao, Zhinan Zhang, et al., Insights into the thermal stabilization mechanism of zeolitic imidazolate framework-8 for poly(vinyl chloride), Thermochim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0040603124002193
6. Qilong Fang, Jun Fang, Yi Zhang, et al., Unraveling combustion chemistry of dimethyldiethoxysilane. II. A comprehensive study on the laminar flame propagation of ethoxysilane flame synthesis precursors, Combust. Flame, 270, 113795 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024005042
7. Qilong Fang, Jun Fang, Wei Li, et al., Unraveling combustion chemistry of dimethyldiethoxysilane. I. A comprehensive pyrolysis investigation with insight into ethanol formation mechanism in combustion of ethoxysilane flame synthesis precursors, Combust. Flame, 270, 113794 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024005030
8. Neil D. Tran, Alexander V. Mironenko, On the Redox Mechanism of Methanol Carbonylation on the Dispersed ReOx/SiO2 Catalyst, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/670b2bc851558a15efe679fa
9. Nand Lal Verma, Shilendra Kumar, Mohit Kumar, et al., Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug, Spectrochim. Acta A, 326, 125263 (2025) https://www.sciencedirect.com/science/article/pii/S138614252401429X
10. Jingcheng Sang, Yuuichi Orimoto, Yuriko Aoki, Photodegradation Pathways of Aliphatic Polyamide through Conical Intersection between Ground and Excited States, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c03615
11. Wang Chuanhao, Ge Chen, Li Shiyuan, Density functional theory on the mechanism of NO reduction by hydroxyl groups during oxy-fuel combustion, Chem. Eng. Sci., 302, 120796 (2025) https://www.sciencedirect.com/science/article/pii/S0009250924010960
12. Yun Dong, Yixian Yang, Yana Tao, et al., A Carbazole-based Fluorescent Probe with AIE Performance and a Large Stokes Shift for Peroxynitrite Detection and Imaging in Live Cells, J. Lumin. (2024) https://link.springer.com/article/10.1007/s10895-024-03961-w
13. Guo-Wei Guan, Su-Tao Zheng, Yu Jiang, Qing-Yuan Yang, CdS Supporting the Growth of Cd-TCPP(Pt) for High Photocatalytic Hydrogen Evolution Rates under Visible Light and Sunlight, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c01793
14. Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Experimental and DFT Analysis To Anchor the Role of SO2 in the Heterogeneous NO Reduction over a Char Surface: SOx-Mediated Oxygen Rearrangement, Energy Fuels (2024) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.4c03500
15. Hua Sheng, Zhiyong Zhang, Yang Wang, et al., Floatable Artificial Leaf to Couple Oxygen-Tolerant CO2 Conversion with Water-Purification, ResearchSquare (2024) https://www.researchsquare.com/article/rs-5034862/v1
16. Hongtao Chang, Yong Han, Wei Xu, et al., Electrically enhanced adsorption performance of functionalized aluminum-nitride nanotubes for removal of sulfate ions in water, J. Mol. Liq., 414, 126135 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224021949
17. Tianhua Cui, Huihua Gong, Li Ji, et al., Efficient Co-Upcycling of Glycerol and CO2 into Valuable Products Enabled by a Bifunctional Ru-Complex Catalyst, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc02436b/
18. Xujian Wang, Haodong Liu, Jingyao Wang, et al., Enzyme Tunnel Dynamics and Catalytic Mechanism of Norcoclaurine Synthase: Insights from a Combined LiGaMD and DFT Study, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c04243
19. Yangxia Han, Manchang Kou, Haixia Zhang, et al., Chiral fluorescent carbon dots for tyrosine enantiomers: Discrimination, mechanism and cell imaging, Sens. Actuat. B, 422, 136677 (2025) https://www.sciencedirect.com/science/article/pii/S0925400524014072
20. Dag Kristian Sannes, Sri Harsha Pulumati, Egill Skúlason, et al., CO2 hydrogenation to methanol over Pt functionalized Hf-UiO-67 versus Zr-UiO-67, Phil. Trans. R. Soc. A, 382, 20230269 (2024) https://doi.org/10.1098/rsta.2023.0269
21. Yuchen Zhou, Ingso Limbu, Mary J. Garson, Elizabeth H. Krenske, Conformational Sampling in Computational Studies of Natural Products: Why Is It Important? J. Nat. Prod. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.4c00852
22. Xiaofan Shi, Yaqi Zhao, Ying Zhou, et al., The GaCl3-Catalyzed Knoevenagel Condensation To Achieve Acceptor–Donor–Acceptor Small-Molecule Acceptors: A DFT Mechanistic Study, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01806d
23. Wei Yu, Chao Liu, Xijie Ban, et al., Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study, Energy, 310, 133253 (2024) https://www.sciencedirect.com/science/article/pii/S0360544224030299
24. Jianzhi Xu, Zhen-Chao Long, Zuo-Chang Chen, et al., Disentangling the Catalytic Mechanisms of C60-Buffered Cu/SiO2 Catalyst for DMO-to-EG Conversion, ACS Catal., 14, 14733 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c03943
25. Yingying Shu, Chaofan Wang, Zhengyong Huang, Jian Li, Enhanced Oxidation Stability of Natural Ester Transformer Oil by A Natural Antioxidant, 2024 IEEE International Conference on High Voltage Engineering and Applications (ICHVE) https://doi.org/10.1109/ICHVE61955.2024.10676099
26. Wenbo Yuan, Tianyu Huang, Jianping Zhou, et al., High-efficiency and long-lifetime deep-blue phosphorescent OLEDs using deuterated exciplex-forming host, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66ea283bcec5d6c142620648
27. Wenbo Yuan, Tianyu Huang, Jianping Zhou, et al., High-efficiency and long-lifetime deep-blue phosphorescent OLEDs using deuterated exciplex-forming host, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66ea283bcec5d6c142620648
28. Ran Tao, Bin Li, Yufeng Wu, et al., Experimental and density functional theory calculations on the pyrolysis characteristics and mechanism of polarizing film, the main organic component of waste liquid crystal display panels, J. Anal. Appl. Pyrol., 183, 106769 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024004248
29. Bin Zhang, Kun Yang, Danyang Liu, et al., Molecular Dynamics Simulation Model of Alkali Metal Reduction of Gaseous Halides and Reaction Mechanism Analysis, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02889
30. Jiangkun Hou, Shuanggen Wu, Weifeng Chen, et al., Dimerization of perfluoropropyl vinyl ether during the pyrolysis of hexafluoropropylene oxide dimer, J. Fluorine Chem. (2024) https://www.sciencedirect.com/science/article/pii/S002211392400112X
31. Xiaoxue Xu, Shujie Yuan, Jinhu Li, Shengli Guo, Effect of pre-oxidation and cooling process on characteristics and mechanism of the coal re-ignition, Energy (2024) https://www.sciencedirect.com/science/article/pii/S0360544224029529
32. Junpeng Yue, Hanpei Yang, Lei Zhou, et al., At least five: Benefit origins of potassium and sodium co-doping on carbon nitride for integrating pharmaceuticals degradation and hydrogen peroxide production, Appl. Catal. B, 361, 124599 (2025) https://www.sciencedirect.com/science/article/pii/S0926337324009135
33. Xuan Huang, Hong Tian, Shan Cheng, et al., Effect of Lignin on Nitrogen-Containing Products from Amino Acid Pyrolysis of Bio-Oil, J. Eng. Thermophys., 45, 2502 (2024) http://jeth.magtechjournal.com/CN/PDF/1976
34. Jing Li, An Ning, Ling Liu, Xiuhui Zhang, Atmospheric Bases-Enhanced Iodic Acid Nucleation: Altitude-Dependent Characteristics and Molecular Mechanisms, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c06053
35. Mamta Pal, Anushree Maurya, Raj Shukla, et al., A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations, Mol. Simulat. (2024) https://www.tandfonline.com/doi/full/10.1080/08927022.2024.2397463
36. Hao Dong, Tao Wang, Fengsheng Liu, et al., Unidirectional ice-templating for aerogel adsorbents: Excellent pore structure and high CO2 capture performance for direct air capture, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624033276
37. Jianwei Yang, Hengyu Xu, Jie Li, et al., Oxygen- and proton-transporting open framework ionomer for medium-temperature fuel cells, Science, 385, 1115 (2024) https://www.science.org/doi/abs/10.1126/science.adq2259
38. Yang-Je Cheng, Jyun-Yi Lin, Tzenge-Lien Shih, Chung-Hung Hsieh, Single-crystal X-ray analysis of the diketo form of asymmetric curcuminoids and coupled with NMR insights into its β-Keto-enol tautomerization at ambient temperature, J. Chin. Chem. Soc. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202400236
39. Ran Tao, Bin Li, Yufeng Wu, et al., Based on experiment and quantum chemical calculations: a study of the co-pyrolysis mechanism of polyesterimide enameled wires with polyvinyl chloride and the catalytic effect of endogenous metal Cu, Res. Environ. Sust. (2024) https://www.sciencedirect.com/science/article/pii/S2666916124000203
40. Ji Liu, Yuan-gu Xia, Meng-fan Liu, et al., Theoretical and experimental insights into the effects of CO2 on the heterogeneous NO reduction over char surface: Gasification and CO2-mediated oxygen rearrangement, J. Environ. Chem. Eng., 12, 113976 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724021079
41. Panpan Li, En Zheng, Guanlin Li, et al., Stereodivergent access to non-natural α-amino acids via enantio- and Z/E-selective catalysis, Science, 385, 972 (2024) https://www.science.org/doi/abs/10.1126/science.ado4936
42. X. Mary Josephine, R. Raj Muhamed, T. Gnanasambandan, et al., Synthesis, spectroscopic characterization, electronic elucidation, chemical reactivity, topological and molecular docking investigations of cefadroxil sulfoxide, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224019299
43. Zhixuan Huang, Wanying Li, Suyan Xu, et al., A novel sponge-like composite biosorbent fabricated by sodium alginate and polyethyleneimine for uranium(VI) extraction from seawater, Int. J. Biol. Macromol., 279, 135004 (2024) https://www.sciencedirect.com/science/article/pii/S0141813024058094
44. 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
45. 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
46. 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
47. 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
    
48. 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
49. 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
50. 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
51. 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
52. 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
53. 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
54. 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
55. 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
56. 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
57. 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
58. 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
59. 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
60. 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
61. 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
62. 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
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