Shermo:A general code for calculating molecular thermodynamic properties

Latest version:2.4.1 (Release date: 2023-Dec-6)


Dr. Tian Lu (Contact: sobereva[at] 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: After uploading a file, you will quickly obtain result from the webpage. Please contact corresponding developer if you have any relevant question.


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.


Manual: Shermo_manual_2.4.1.pdf. Many examples and introduction of background knowledge of thermochemistry calculation can also be found in the manual.

Executable file: (including executable files of Windows and Linux platforms with manual)

Source code (in Fortran):

Quickly getting start

Learning basic usages of Shermo in minutes (Video tutorial):



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

Update History

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 ( 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. Yu Chen, Qianru Zhang, Xinyu Zhang, et al., Structure and activity of new degraded products of limonoid from root bark of Dictamnus dasycarpus, and insights from broadened NMR spectra into self-aggregation of hydroxy acids, Arbian J. Chem. (2023)
  2. Guangzheng Ma, Zihan Zhang, Zeping Lu, et al., Hydrophobic deep eutectic solvents-lipase synergistically catalyze the synthesis of Vitamin E succinate via hydrogen bonds, J. Mol. Liq. (2023)
  3. Liwei Ye, Xiaoyang Liu, Kristen B. Beckett, et al., Catalyst metal-ligand design for rapid, selective, and solventless depolymerization of Nylon-6 plastics, Chem (2023)
  4. Yanzhou Ding, Yiwen Zhu, Xia Yu, et al., Mechanistic and kinetic aspects of florfenicol degradation by radical OH: Chloride moiety resistance, Chem. Eng. J., 479, 147696 (2024)
  5. Zhaoqiang Wang, Guixiang Ding, Juntao Zhang, et al., Critical role of hydrogen bond between microcrystalline cellulose and g-C3N4 enables highly efficient photocatalysis, Chem. Commun. (2023)
  6. Xuan Zhu, Yan Liu, Menglin Wang, et al., Boosting solar photothermal synergy for efficient overall water splitting based on Mg, Al codoped and Rh/Cr2O3/CoOOH coloaded SrTiO3, Chem. Eng. J., 479, 147636 (2024)
  7. Matthew P. Confer, David A. Dixon, Acid Gas Capture by Nitrogen Heterocycle Ring Expansion, J. Phys. Chem. A (2023)
  8. K. Deepakvijay, A. Prakasam, R. Arivazhagan, P.M. Anbarasan, Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule, Chem. Phys. Impact (2023)
  9. Guoxun Zhu, Yan Lin, Wenxian Zhou, et al., Study of the electronic effect and quantitative spectra predictions of o-methoxyaniline-terminated monoazonaphthols: a combined experimental and DFT study, RSC Adv., 13, 33736 (2023)
  10. Jacopo Lupi, Leandro Ayarde-Henr ́ıquez, Mark Kelly, Stephen Doole, Ab Initio and Kinetic Modelling of β-D-xylopyranose Under Fast Pyrolysis Conditions, Arxiv (2023)
  11. Zhenyingnan Zhang, Ang Li, Zhuohang Li, et al., A Kinetic Modeling and Engine Simulation Study on Ozone-Enhanced Ammonia Oxidation, SAE Technical Paper 2023-01-1639 (2023)
  12. Weijiang Cheng, Na Li, Jingcheng Liu, et al., Solid Electrolyte Interface Film-Forming and Surface-Stabilizing Bifunctional 1,2-Bis((trimethylsilyl)oxy) Benzene as Novel Electrolyte Additive for Silicon-Based Lithium-Ion Batteries, ACS Appl. Mater. Interfaces (2023)
  13. Yuhui Li, Xinlang Yang, Yuanqin Yu, et al., Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols, J. Phys. Chem. A (2023)
  14. Qichao Zhang, Fang Zhang, Zhihang Wei, et al., Organocatalytic synthesis of δ-sultone-fused benzofurans by the tandem reaction of β-arylethenesulfonyl fluorides, ChemRxiv (2023)
  15. Yaosong Huang, Hao Chen, A detailed reaction mechanism for hexamethyldisiloxane combustion via experiments and ReaxFF molecular dynamics simulations, Int. J. Chem. Kin. (2023)
  16. E. S. Ashlin, G. Edwin Sheela, P. R. Babila, Synthesis, Antifungal Activity, Molecular Docking Studies, RDG Analysis, and DFT Computations on Structural Vibrational and Electronic Spectra of 3,5-Diamino-1,2,4-Triazolinium Picrate, Polycycl. Aromat. Comp. (2023)
  17. ZanHui Fu, ChunFa Liao, Xu Wang, et al., Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt, Theor. Chem. Acc, 142, 115 (2023)
  18. Shuaijie Jiang, Yeteng Wang, Yuangang Xu, et al., Enhancing Stability in Polynitrogen Compounds: Mechanisms and Strategies, Cryst. Growth Des. (2023)
  19. Erwei Leng, Li Yang, Tiantian Wang, et al., Mechanistic study on levoglucosan condensation and decomposition in the condensed phase during cellulose pyrolysis, Fuel, 358, 130109 (2024)
  20. Junhong Liu, Haifeng Wu, Yuanxi Liu, Zhen-Gang Wang, Colorimetric Sensor Based on the Oxidase-Mimic Supramolecular Catalyst for Selective and Sensitive Biomolecular Detection, ACS Appl. Mater. Interfaces (2023)
  21. Mingxian Ning, Xunchao Zhang, Lihua Kang, Mingyuan Zhu, DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction, Comput. Theor. Chem., 1230, 114359 (2023)
  22. Wei Yu, Chao Liu, Luxi Tan, et al., Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study, Energy, 284, 129289 (2023)
  23. Jinyu Zeng, Duoduo Chen, Jing Zhu, et al., Phosphate recovery using activated sludge cyanophycin: Adsorption mechanism and utilization as nitrogen-phosphorus fertilizer, Chem. Eng. J., 476, 146607 (2023)
  24. Xude Yu, Hengyuan Liu, Sida Ling, et al., Microfluidic Printing of Vertically-Oriented Nanosheets/MOFs Hetero-Interface for Intensive Pseudocapacitive Storage, Small (2023)
  25. Guanlun Sun, Zhenyu Zhao, Shengjie Sun, et al., Vapor-liquid phase equilibria behavior prediction of binary mixtures using machine learning, Chem. Eng. Sci., 282, 119358 (2023)
  26. Zilin Gao, Wenbo Huang, Manli Liu, et al., Highly efficient construction of multi-substituted aminopyrazoles derivatives via iodine-mediated three-components reaction as potential anticancer agents, Green Chem. Lett. Rev., 16, 2264324 (2023)
  27. Qiang Gao, Yutong Shi, Huimin Wen, et al., Asepterpenedol A, a novel indole sesquiterpene with a rare 7/6/5/5/6/6-hexacyclic scaffold from a marine-derived fungus Chloridium sp. NBU3282, J. Mol. Struct. (2023)
  28. S. Pushpam, V. Sheelarani, S. Christopher Jeyaseelan, A. Milton Franklin Benial, Spectroscopic, Quantum Chemical and Molecular Docking Studies on N-(9H-Purin-6-yl) Benzamide: A Potent Antimalarial Agent, Polycycl. Aromat. Comp. (2023)
  29. Xin Liu, Fuqi Yuan, Yue Pan, et al., Direct synthesis of C2-C4 alcohols with methanol and CaC2 by tandem reactions, Chem. Eng. J. (2023)
  30. Ying Gao, Yuang Wang, Yue Jiang, et al., Insights into aromatic methyl groups in the hydrothermal aqueous phase to enhance the efficiency of sludge gasification for hydrogen production, Chem. Eng. Sci. (2023)
  31. Ran Tao, Bin Li, Yufeng Wu, et al., Pyrolysis mechanism and recycling strategy of end-of-life photovoltaic modules based on the experiment and the density functional theory, Polym. Degrad. Stab. (2023)
  32. Lian Duan, Tianyu Huang, Qi Wang, et al., Boosting the Efficiency and Stability of Blue TADF Emitters by Perdeuteration, Research Square (2023)
  33. Yinwu Li, Huayu Liang, Yubang Liu, et al., Unraveling the Role of Silyl and Silane in Si–Ni Catalysts for Hydrogenation, ACS Catal., 13, 13008 (2023)
  34. Youlu Pan, Jingli Min, Yanwen He, et al., The acylation with aldehydes via dual C-H activations by combining photocatalysis and palladium catalysis, Mol. Catal., 550, 113542 (2023)
  35. Suocheng Chi, Yingzhe Yu, Minhua Zhang, Theoretical Insights into Midchain Radicals and Branching Characteristics in Solution Copolymerization of Ethylene and Vinyl Acetate, J. Phys. Chem. B (2023)
  36. Mohamed Bensebaa, Mebarek Boukelkoul, Ömer Tamer, et al., Theoretical Investigation of Structural, Spectroscopic (IR, 1H and 13C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate, Polycycl. Aromat. Comp. (2023)
  37. Zehua Bai, Beibei Wang, Jingjing Bian, et al., Antibacterial and osteogenic activities of thiolated and aminated yttria-stabilized tetragonal zirconia polycrystal with tolerance to low temperature degradation, Ceram. Int. (2023)
  38. Xiangze Meng, Guangxuan Jin, Rui Yang, A quantum chemical and molecular dynamics simulation study on photo-oxidative aging of polyethylene: Mechanism and differences between crystalline and amorphous phases, Polym. Degrad. Stab., 217, 110536 (2023)
  39. Ran Liu, Wenfeng Shen, Theoretical Study on the Rate Constant of Spin-forbidden Reaction SO2+O(3P) (+M)→SO3 (+M), ChemistrySelect (2023)
  40. Junfeng Teng, Fang Zong, Zhe Zhang, et al., Measurement, Correlation, and Analysis of the Solubility of Triethylamine Hydrochloride in ten Pure Solvents, J. Mol. Liq. (2023)
  41. Shengxian Xian, Qing Xu, Haowei Li, Mechanism Insight into the Conversion between H2S and Thiophene during Coal Pyrolysis: A Theoretical Study, ACS Omega (2023)
  42. Kaicheng Du, Xingyao Li, Changwei Zheng, et al., Monoterpenoid indole alkaloid dimers from the Melodinus axillaris induce G2/M phase arrest and apoptosis via p38 MAPK activation in HCT116 cells, Bioorg. Chem., 140, 106841 (2023)
  43. Andie R Delaney, Asja A Kroeger, Michelle L Coote, Annie L. Colebatch, Oxidative Addition and β-hydride Elimination by a Macrocyclic Dinickel Complex: Observing Bimetallic Elementary Reactions, Chem. Eur. J. (2023)
  44. Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Simultaneously regulating absorption capacities and antioxidant activities of four stilbene derivatives utilizing substitution effect: A theoretical and experimental study against UVB radiation, Spectrochim. Acta A, 304, 123325 (2024)
  45. Yong Han, Yufeng Ni, Xiaoqiang Guo, Tifeng Jiao, Insights into the mechanism of electric field regulating hydrogen adsorption on Li-functionalized N-doped defective graphene: A first-principles perspective, Fuel., 357, 129655 (2023)
  46. Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Can Catenated Nitrogen Compounds with Amine-like Structures Become Candidates for High-Energy-Density Compounds? J. Org. Chem. (2023)
  47. Tian-Ming Lv, Jin-Ling Han, Qiu-Lin Yan, et al., Discovery of the Caged-Vibsane Norditerpenoids with Unprecedented Chemical Architectures and Exploration of Their Various Acid Tolerances, J. Org. Chem. (2023)
  48. Wenwen Fan, Yi Cheng, Mingxia Feng, et al., Lanthanide Metal–Organic Framework Isomers with Novel Water-Boosting Lanthanide Luminescence Behaviors, ACS Appl. Mater. Interfaces (2023)
  49. Jian Gao, Zhengning Xu, Runlong Cai, et al., Molecular identification of organic acid molecules from α-pinene ozonolysis, Atmosph. Environ. (2023)
  50. Xianpeng Zhang, Shuang Shen, Xinling Liu, et al., Zn2+-Induced aggregation of a water-soluble iridium complex enhances aggregation-induced emission for intracellular Zn2+ imaging, Sens. Actuat. B, 394, 134457 (2023)
  51. Guoao Li, Zhenxing Li, Liuzhou Gao, et al., Combined Molecular Dynamics and Coordinate Driving Method for Automatically Searching Complicated Reaction Pathways, Phys. Chem. Chem. Phys. (2023)
  52. Mingzu Liu, Xiuxiu Zhao, Zefeng Ma, et al., An alkylation route for developing novel liquid aviation fuels from α-pinene and mixed isobutane/isobutene, Chem. Eng. Sci. (2023)
  53. Saeedreza Emamian, Mousa Soleymani, Synthesis of tetrazoles through a domino reaction: A molecular electron density theory study of energetics, selectivities, and molecular mechanistic aspects, J. Mol. Graph. Model. (2023)
  54. Jie Guo, Hang Yin, Wentian Zhang, et al., Turn on the luminescence channel by the suppression of conical intersection process for the sulfur-containing hydrogen-bonded molecules, Dyes Pigments (2023)
  55. Jiabao Hu, Shunping Shi, Xia Li, et al., Reaction mechanism of ZrAln (n=1-4) clusters and water molecules: A density functional theory study, Mater. Today Commun. (2023)
  56. Yunze Zhao, Huifang Xing, Meng Rong, et al., Quantum calculation assisted efficient lithium extraction from unconventional oil and gas field brine by β-diketone synergic system, Desalination (2023)
  57. Tanlong Zhou, Shunli Wang, Wanqin Zhang, et al., Polyhydroxyalkanoates production from lactic acid fermentation broth of agricultural waste without extra purification: The effect of concentrations, Environ. Technol. Innovat. (2023)
  58. Yan Zhang, Hao Lin, Aixin Yu, et al., Migration mechanism of atrazine in the simulated lake icing process at different freezing temperatures based on density function theory, J. Environ. Sci. (2023)
  59. Shuai Zhang, Yongjin Wang, Hanchu Huang, Derong Cao, A Strategy for Controlling the Polymerizations of Thiyl Radical Propagation by RAFT Agents, Angew. Chem. (2023)
  60. Ya-Min Guo, Hao Wang, Jin-Rong Yang, et al., Synthesis of 2,3-Fused Quinazolinones via the Radical Cascade Pathway and Reaction Mechanistic Studies by DFT Calculations, J. Org. Chem. (2023)
  61. Zhujun Liu, Xinning Dai, Jun He, et al., Unraveling the thallium immobilization in CuO/PMS system, Chem. Eng. J., 472, 144869 (2023)
  62. Fan-Zhi Bu, Yue-Ming Yu, Min Zhang, et al., Directed Self-Assembly with Gallic Acid Provides First Phenolic Acid Cocrystals for the Antiviral Drug Acyclovir toward Increasing Pharmaceutical Features and Synergy: A Theoretical and Experimental Integration Research, Cryst. Growth Des. (2023)
  63. Melisa Alkan, Haley K. Banovetz, Mark S. Gordon, Levi M. Stanley, Computational and Mechanistic Studies of Pd-Catalyzed Alkene Carboacylation via Ester C–O Bond Activation, ACS Catal., 13, 9766 (2023)
  64. Saeedreza Emamian, Majid Salami, Diels-Alder Reaction of Oxazolidine-fused Butadienes Toward Alkenes: Shedding Light on the Energetics, Selectivities, and Molecular Mechanistic Aspects by a Density Functional Theory Study, ChemistrySelect (2023)
  65. Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Understanding prominent effects of the intramolecular hydrogen bond on the photophysical properties and antiradical abilities of six flavonoids, J. Mol. Liq., 386, 122534 (2023)
  66. Chang Liang, Xiaopei Zhang, Weifeng Liu, et al., Thermo-responsive ion imprinted polymer on the surface of magnetic carbon nanospheres for recognizing and capturing low-concentration lithium ion, Miner. Eng., 201, 108210 (2023)
  67. Wenyan Jia, Maoshuai Li, Mingchan Chen, et al., Mechanistic insight into epoxide methoxycarbonylation catalyzed by Co complexes, 547, 113303 (2023)
  68. Qiyang Lin, Shuai Wang, Xin Ma, et al., O-Isobutyl-N-hydroxyethyl Thionocarbamate: Molecular Behavior and Flotation Mechanism to Chalcopyrite, Ind. Eng. Chem. Res. (2023)
  69. Tian Lu, Qinxue Chen, A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory, ChemRxiv (2023)
  70. Feng Tang, Yong Chi, Zhong-xu Zhu, et al., Mechanisms and rate constant calculation for pyrolysis/gasification of C3 chain hydrocarbons, J. Chem. Eng. Chin. Univ. (2023)
  71. Shen Li, Chao Bian, Zhong-Xin Liu, et al., Identifying the essential roles of light and sonication in dual-stimuli regulated bulk atom transfer radical polymerization by multiscale simulation, AIChE J. (2023)
  72. Linshan Liu, Yang Liu, Zhuxia Zhang, Taishan Wang, Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y3N@C80 and Figure-of-Eight Nanoring, ACS Omega (2023)
  73. Han Chen, Yao Jie, Hong Yan, et al., Numerical simulation and validation of reaction mechanism for the Siemens process in silicon production, J. Cryst. Growth (2023)
  74. Xudong Zhou, Yujie Guo, Lei Shi, et al., Degradation pathways and mechanisms insight of indigo and shikonin with experiments and quantum chemical calculations, Dyes Pigments, 218, 111455 (2023)
  75. Jinbin Lai, Ting Tang, Xiaodong Du, et al., Oxidation of 1,3-diphenylguanidine (DPG) by goethite activated persulfate: Mechanisms, products identification and reaction sites prediction, Environ. Res. (2023)
  76. Lei Tang, Jingyu Ran, Xinyuan Bu, et al., Effect of Pd doping on CH4 oxidation mechanism over Pt clusters: A systematic DFT study, Mol. Catal., 546, 113208 (2023)
  77. Emmanuel Israel Edache, Adamu Uzairu, Paul Andrew Mamza, et al., Methimazole and propylthiouracil Design as a Drug for Anti-Graves' Disease: Structural Studies, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking, Molecular Dynamics Simulations, and Design as a Drug for Anti-Graves' Disease, J. Mol. Struct. (2023)
  78. Qiang Ren, Juming Liu, Zhilin Yang, Qi Yang, Boosting transformation of dissolved oxygen to superoxide radical: function of P25, Water Environ. Res. (2023)
  79. Jinyun Zheng, Xinxin Liu, Wenbin Li, et al., Green Synthesis of Novel Conjugated Poly (perylene diimide) as Cathode with Stable Sodium Storage, NanoResearch (2023)
  80. Yi-Feng Chen, Sheng Su, Ya-Wei Song, et al., Experimental and DFT study on the relationships between the evolution mechanism of PAHs and NOx precursors during coal pyrolysis, Combust. Flame, 254, 112846 (2023)
  81. Mengjin Zhou, Xiaomin Qiu, Yajuan Qu, et al., Separation mechanism and thermodynamic phase behavior of n-propanol/p-xylene azeotrope from petrochemical wastewater by green solvents, J. Mol. Liq. (2023)
  82. Na Shan, QingQing Wang, Tao Gao, Gas-phase reaction process of water activated by bare and Oxo-Ligated protactinium ions, Chem. Phys. Lett., 825, 140606 (2023)
  83. Chunwei Liu, Zuo Tong How, Yue Ju, et al., Experimental and theoretical insight into carbamazepine degradation by chlorine‐based advanced oxidation processes: Efficiency, energy consumption, mechanism and DBPs formation, J. Environ. Sci. (2023)
  84. Chang Liu, Leqian Song, Shuai Cao, et al., Green synthesis of 2-hydroxypropyl-β-cyclodextrin polymers crosslinked by citric acid for highly efficient removal of methylene blue, Polymer (2023)
  85. Nan Wu, An Ning, Ling Liu, et al., Methanesulfonic acid and iodous acid nucleation: a novel mechanism of marine aerosols, Phys. Chem. Chem. Phys. (2023)
  86. Wenping Li, Jiafu Shi, Yu Chen, et al., Nano-Sized Mesoporous Hydrogen-Bonded Organic Frameworks for in situ Enzyme Immobilization, Chem. Eng. J. (2023)
  87. Pengcheng Shi, Yingdan Zhu, Haibing Xu, et al., Insights into the carbonization mechanism of PAN-derived carbon precursor fibers and establishment of a kinetics-driven accelerated reaction template for atomistic simulation, Phys. Chem. Chem. Phys. (2023)
  88. Da Sheng, Lingjun Bu, Shumin Zhu, et al., Pre-oxidation coupled with charged covalent organic framework membranes for highly efficient removal of organic chloramines precursors in algae-containing water treatment, Chemosphere, 333, 138982 (2023)
  89. Tian Meng, Yilin Guo, Jingwei Chen, Jiaqiang E, Exploring detailed microcosmic mechanisms of sodium chloride deposition in supercritical water reactors from the aspect of solvation structure: A combination of MD and QM simulations, J. Mol. Liq., 383, 122118 (2023)
  90. Jianzhang Gao, Jiaqi Chen, Huitao Lv, et al., Electrocatalytic and green system coupling strategy for simultaneous recovery and purification of uranium from uranium-containing wastewater, J. Environ. Manage., 342, 118151 (2023)
  91. Pingping Sun, Devesh R Kripalani, Weijie Chi, Molecular Principles of the Excited-State Intramolecular Thiol Proton Transfers in 3-thiolflavone Derivatives, Chem. Asian J. (2023)
  92. Fangjing Mu, Hao Wang, Zhanhang He, et al., Theoretical Study on the Potential Existing Forms and Microwave Rotational Spectrum of Short-Chain Fatty Acids in Interstellar Space, Arxiv (2023)
  93. Zhiyou Wei, Hongguang Xu, Xiling Xu, et al., Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters, J. Chem. Phys., 158, 174311 (2023)
  94. Rui Wang, Ziqi Zhang, Jinquan Suo, et al., Metal-and Pyrolysis-Free Ionic Covalent Organic Framework Nanosheet for Efficient Oxygen Evolution Reaction, ChemRxiv (2023)
  95. Bin Wang, Chunying Rong, Ming Lei, et al., Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)–PNP–Pincer Complex, Inorg. Chem. (2023)
  96. Baoli Zhang, Haifeng Wu, Shan Li, et al., Enzyme-Mimetic Photo-decarboxylation Based on Geometry-Dependent Supramolecular Association, ACS Catal., 13, 6763 (2023)
  97. Yanyan Liao, Shunmin Zhang, Xuefeng Jiang, Construction of Thioamide Peptides from Chiral Amino Acids, Angew. Chem. (2023)
  98. Liwei Ye, Xiaoyang Liu, Kristen Beckett, et al., Catalyst Design to Address Nylon Plastics Recycling, ChemRxiv (2023)
  99. Ziyi Wang, Weigen Chen, Tianyi Sang, et al., Fullerenol-based Toxic Fluoride Gas Sensing: A Promising Way to Monitoring Li-ion Battery Status, Surf. Interf. (2023)
  100. Xiaodong Du, Haoliang Li, Jiahao Liang, et al., Hydrogen-Donor-Controlled Polybrominated Dibenzofuran (PBDF) Formation from Polybrominated Diphenyl Ether (PBDE) Photolysis in Solutions: Competition Mechanisms of Radical-Based Cyclization and Hydrogen Abstraction Reactions, Environ. Sci. Technol. (2023)
  101. Zhenpeng Zhang, Hailin Yin, Yanlei Shang, Sheng-Nian Luo, Accurate rate constants for barrierless dissociation of ethanol: VRC-VTST and SS-QRRK calculations with the cheaper DFT method, Chem. Phys. Lett. (2023)
  102. Ke Du, Yang Wang, Infinitenes as the Most Stable Form of Cycloarenes: The Interplay among π Delocalization, Strain, and π–π Stacking, J. Am. Chem. Soc. (2023)
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