Shermo:A general code for calculating molecular thermodynamic properties

Latest version:2.3.5 (Release date: 2023-Jan-21)


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!


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_2.3.5.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)

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-Jan-21: Updated 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. Chunjian Tan, Shaogang Wang, Huiru Yang, et al., Understanding the interaction of nucleotides with UVC light: an insight from quantum chemical calculation-based findings, Phys. Chem. Chem. Phys. (2023)
  2. Xin-bo Yang, Chen-hui Jia, Xiang-yan Miao, et al., Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks, RSC Adv., 13, 2600 (2023)
  3. Yuxuan Sun, Liu Wang, Yangyang Ni, et al., 3D printing of thermosets with diverse rheological and functional applicabilities, Nat. Commun., 14, 245 (2023)
  4. Ji Liu, Yuan-Gu Xia, Yang-Wen Wu, et al., Microscopic mechanism for the effect of potassium on heterogeneous NO–char(N) interaction: A theoretical account, Fuel Proc. Technol., 242, 107657 (2023)
  5. Zhongxu Zhu, Feng Tang, Yuqi Jin, et al., Computational study on the chain cracking mechanisms and rate constants of C2 chain hydrocarbons during pyrolysis/gasification, Journal of Fuel Chemistry and Technology (2023)
  6. Nyiang Kennet Nkungli, Aymard Didier Tamafo Fouegue, Stanley Numbonui Tasheh, et al., In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study, Mol. Diversity (2023)
  7. Yue Lu, Fangyi Liang, Fanzhi Qin, et al., Tourmaline guiding the electric field and dechlorination pathway of 2,3-dichlorophenol by Desulfitobacterium hafniense, J. Environ. Sci. (2023)
  8. Xu Li, Shanshan Dong, Ting Fan, et al., Role of Chiral Skeleton in Chiral Phosphoric Acids Catalyzed Asymmetric Transfer Hydrogenation: A DFT Study, Catalysts, 13, 98 (2023)
  9. Feng Tang, Zhongxu Zhu, Chunlai Xu, et al., Effects of steam and CO2 on gasification tar composition and evolution of aromatic compounds, Waste Manag., 157, 219 (2023)
  10. Jianfeng Zhu, Hongwu Wang, Abing Duan, Yanqiong Wang, Mechanistic insight into the degradation of ciprofloxacin in water by hydroxyl radicals, J. Hazard. Mater. (2022)
  11. Dual functions of cyclo[18]carbon in desensitizing and sensing two powerful energetic molecules DNTF and ICM103, Mater. Today Commun., 34, 105206 (2023)
  12. Tenglong Lv, Minggao Xu, Wei He, et al., An experimental and kinetic modeling study on pyrolysis of chlorobenzene, Combust. Flame, 248, 112548 (2023)
  13. Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation, J. Mol. Liq., 370, 121054 (2023)
  14. Jingjing Li, Jinzhao Wang, Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes exploits a PTSA-assisted NH-Pd mechanism: a DFT mechanistic study, Phys. Chem. Chem. Phys. (2022)
  15. Yang Yu, Hao Liu, Juan Chen, Transformation and capture mechanism of selenium in sludge gasification: Modeling and density functional theory study, Fuel (2022)
  16. Lipeng Su, Jiankun Zhuo, Hao Liu, et al., Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field, Fuel, 335, 126919 (2023)
  17. Zhongchao Zhou, Xu Zhang, Rui Xu, et al., Atomic/molecular layer deposition mechanism of alucone organic–inorganic hybrid materials, Mater. Today Commun., 34, 105061 (2023)
  18. Alessandro Papa, Silvia Pasquini, Francesca Galvani, et al., Development of potent and selective FAAH inhibitors with improved drug-like properties as potential tools to treat neuroinflammatory conditions, Eur. J. Med. Chem. (2022)
  19. An Ning, Ling Liu, Shaobing Zhang, et al., The critical role of dimethylamine in the rapid formation of iodic acid particles in marine areas, npj Clim. Atmos. Sci., 5, 92 (2022)
  20. Jiabin Huang, Can Huang, Qifeng Hou, et al., A theoretical study on dissociative photoionization and photoionization cross-sections of a typical ketohydroperoxide in n-butane low-temperature oxidation, Combust. Flame (2022)
  21. Rui Chen, Qiuyue Li, Kai Xu, et al., Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole, Chem. Phys. Lett. (2022)
  22. Qiu Zhao, Hui Zhao, Gang Wang, et al., Kinetic and mechanistic insights into the roles of protonated morpholine species and weak acidic environment in methylacrolein production catalyzed by morpholine/acid, Chem. Eng. J. (2022)
  23. Xiaoyun Liu, Guorui Liu, Shuting Liu, et al., Free radical mechanism of toxic organic compound formations from o-chlorophenol, J. Hazard. Mater., 443, 130367 (2023)
  24. Delong Ma, Song Ma, Yunfeng Li, et al., Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics, J. Comput. Chem. (2022)
  25. Chao Chen, Yves Gnanou, Xiaoshuang Feng, Borinane-based organoboron catalysts for alternating copolymerization of CO2 with cyclic ethers: improved productivity and facile recovery, Polym. Chem. (2022)
  26. Xiaofeng Yuan, Qianjin Guo, Shuhai Zhang, et al., Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methyloxetane plastic bonded explosives, J. Anal. Appl. Pyrol., 168, 105753 (2022)
  27. Xiaoxue Wu, Wei Shi, Yunfan Yang, et al., Multi-targeted fluorescent probes for detection of Zn(II) and Cu(II) ions based on ESIPT mechanism, 287, 122051 (2023)
  28. Yanwen Wang, Xiangxin Han, Zheng Gao, Xiumin Jiang, Thermal cracking of the large molecular alcohols in shale oil by experimental study and kinetic modeling, J. Anal. Appl. Pyrol., 168, 105749 (2022)
  29. Bahram Ghanbari, Fatemeh Ziaeifar, Ameneh Kazemi, Amir Hossein Mohammadzadeh, Comparative DFT-D3 assessment of fluorogenic supramolecular interaction of naphthalene moiety location on new dibenzodiaza-crown ether macrocycles with C60, J. Mol. Struct. (2022)
  30. Yu Zhu, Qiang Chen, Chaoyang Wang, et al., Side-chain engineering for high degradation performance of mandrel materials in ICF target fabrication, Phys. Chem. Chem. Phys. (2022)
  31. Liying Zheng, Jifeng Yang, Lihui Ou, et al., Theoretical investigation on the mechanisms for reactions of hydroxyl radicals with sulfamethoxazole in aqueous phase, Environ. Chem. (2022)
  32. Shuhui Zhang, Liwei Wang, Yan Zhang, et al., Effect of hydroxyl functional groups on SO2 adsorption by activated carbon, J. Environ. Chem. Eng. (2022)
  33. Shuang Liu, Liyan Shan, Guannan Li, B.Shane Underwood, et al., Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry, Mater. Design (2022)
  34. Zhe-Yuan Xu, De-Guang Liu, Cheng-Yu Yao, et al., Mechanistic Study on Palladium-Catalyzed Cycloaddition of Vinylethylene Carbonates with α,β-Unsaturated Imines, Organometallics (2022)
  35. Suwen Wang, Zhaohui Wu, Cui Xu, et al., Triple-Phase Interface Engineering over an In2O3 Electrode to Boost Carbon Dioxide Electroreduction, ACS Appl. Mater. Interfaces (2022)
  36. Hang Yang, Zhi-Jiang Yang, Qi-Fan Yang, et al., Simple and high-precision DFT-QSPR prediction of enthalpy of combustion for sesquiterpenoid high-energy–density fuels, Fuel, 332, 126157 (2023)
  37. Ning Li, Rui Yang, Ye Tian, et al., Synthesis of durable hydrophobic fluorinated polyurethanes with exceptional cavitation erosion resistance, Tribol. Int. (2022)
  38. Weijun Weng, Jia Guo, The effect of enantioselective chiral covalent organic frameworks and cysteine sacrificial donors on photocatalytic hydrogen evolution, Nat. Commun., 13, 5768 (2022)
  39. Jingsi Qiu, Yue Liu, Quantum chemistry calculation and experimental research on the component proportion of black disperse dye, Textile Research Journal (2022)
  40. Wenjin Cao, Zhubin Hu, Xiaogai Peng, et al., Annihilating Actinic Photochemistry of the Pyruvate Anion by One and Two Water Molecules, J. Am. Chem. Soc. (2022)
  41. Shulei Liu, Ming Qin, Songsong Liu, et al., Theoretical perspective for the relationship between molecular structures and circularly polarised thermally activated delayed fluorescence properties, Mol. Phys. (2022)
  42. Na Shan, QingQing Wang, RunYu Zhou, Study on the activation mechanism of protactinium and NH3 by density functional theory, Chem. Phys. Lett. (2022)
  43. Wei Wu, HengYuan Zhao, Jingchao Chen, et al., Umpolung Reactivity of Imine Ester: Visible-Light Mediated Transfer Hydrogenation of α-Aryl Imino Esters by Phenylsilane and Water, Chem. Eur. J. (2022)
  44. Xiaomin Song, Meishan Wang, Chuanlu Yang, et al., The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study, Comput. Theor. Chem. (2022)
  45. Yao Ma, Haoliang Li, Chunsheng Xie, et al., Treatment of PBDEs from Soil-Washing Effluent by Granular-Activated Carbon: Adsorption Behavior, Influencing Factors and Density Functional Theory Calculation, Processes, 10, 1815 (2022)
  46. Zhibin Qu, Fei Sun, Xinxin Pi, et al., Revealing the activity origin of oxygen-doped amorphous carbon material for SO2 catalytic oxidation: A descriptor considering dynamic electron transfer during O2 activation, Carbon (2022)
  47. Guifa Zhai, Senhua Chen, Hongjie Shen, et al., Bioactive Monoterpenes and Polyketides from the Ascidian-Derived Fungus Diaporthe sp. SYSU-MS4722, Mar. Drugs, 20, 553 (2022)
  48. Wen-Bo Sui, Ya-Qin Sun, Xiao-Li Wang, Zhi-Long Xiu, Synergistic Extraction of 1,3-Propanediol from Fermentation Broths Using Multialcohol Extractants, ACS Sustainable Chem. Eng. (2022)
  49. Yao Ma, Jinfan Chen, Xiaodong Du, et al., Efficient removal of polybrominated diphenyl ethers from soil washing effluent by dummy molecular imprinted adsorbents: Selectivity and mechanisms, J. Environ. Sci. (2022)
  50. Long Li,Yanying Zheng, A molecular switch via chemisorption of the Au6 cluster by cyclo [18] carbon: utilization of an external electric field, ChemRxiv (2022)
  51. Feng Gao, Jing Li, Tanveer Ahmad, et al., Asymmetric synthesis of bedaquiline based on bimetallic activation and non-covalent interaction promotion strategies, Sci. China Chem. (2022)
  52. Siyuan Fang, Yun Hang Hu, Temperature, pressure, and adsorption‐dependent redox potentials-I. Processes of CO2 reduction to value‐added compounds, Energy Sci. Eng. (2022)
  53. Yuhui Yi, Jie Wang, Yingli Niu, et al., Exploring the evolution patterns of melem from thermal synthesis of melamine to graphitic carbon nitride, RSC Adv. (2022)
  54. Dongliang Wang, Jiangpeng Xie, Huairong Zhou, et al., Multiscale energy reduction of amine-based absorbent SO2 capture technology: absorbent screening and process improvement, Sep. Purif. Technol. (2022)
  55. Wan-Yi Shi, Ming Bai, Xin Zhang, et al., Diverse guaiane-type sesquiterpenoids from the root of Daphne genkwa based on molecular networking, Arabian J. Chem. (2022)
  56. Suocheng Chi, Yingzhe Yu, Minhua Zhang, An investigation on chain transfer to monomers and initiators, termination of radical chains and primary radicals in EVA copolymerization process based on DFT calculation and microkinetic simulation, Polymer (2022)
  57. Huajie Xu, Zihan Xu, Lu Liu, et al., Method and automatic program for accurate thermodynamic data of reaction mechanisms for combustion modeling, Fuel, 329, 125431 (2022)
  58. Fan Xiao, Li Yang, Ben He, et al., Experimental and theoretical study on the evolution of functional groups in cellulose char during oxidative pyrolysis, Fuel, 329, 125400 (2022)
  59. Wenxia Niu, Peng Li, The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics, ChemistrySelect (2022)
  60. Xin Li, Sheng-Li Yang, Hao-Ke He, et al., Aromatic diglycosides from Sophora tonkinensis and a multi-step conformer filtering procedure for TDDFT calculation of flexible glycoside, J. Asian Nat. Prod. Res. (2022)
  61. Leonardo S. Barbosa, Edvan Moreira, Leonardo Villegas‑Lelovsky, et al., A DFT Comparative Study of Cyclo[18] Nanorings: Carbon, BN and BCN, J. Clust. Sci. (2022)
  62. Jiankang Liang, Dongdong Zhang, Yi Cao, et al., Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis, J. Mol. Graph. Model. (2022)
  63. Long Wang, Yongfeng Liu, Guijun Bi, Jinou Song, Characteristics of diesel combustion under CO2/O2 atmosphere by quantum chemistry calculations, Chem. Ind. Eng. Prog. (2022)
  64. Minhua Zhang, Suocheng Chi, Yingzhe Yu, DFT Investigation of Polyethylene-co-vinyl Acetate: Kinetics of Initiation and Propagation, Copolymer Composition, and Unit Sequence Distribution, Ind. Eng. Chem. Res. (2022)
  65. Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides, ACS Omega (2022)
  66. Jiyun Zhu, Yujie Yu, Rui Huang, et al., A quantum chemistry study of the deoxidation of lignite during hydrothermal dewatering treatment, Energy Sources A (2022)
  67. Guoxun Zhu, Zhenping Chen, Huacan Song, et al., A theoretical study on the on–off phosphorescence of novel Pt(ii)/Pt(iv)–bisphenylpyridinylmethane complexes, RSC Adv. (2022)
  68. Rui Cao, Ruishi Zhou, Yongqi Liu, et al., Research on the pyrolysis characteristics and mechanisms of waste printed circuit boards at fast and slow heating rates, Waste Manage., 149, 134 (2022)
  69. Qiong Wu, Zhonghui Teng, Weihua Zhu, Desensitizing high energy materials HMX and CL-20 by the smallest all carbon compound cyclo[18]carbon: a DFT study, J. Mater. Sci. (2022)
  70. Yue Wang, Guijian Zhang, Xin Shi, et al., New insights in the hydrolysis mechanism of carbon disulfide (CS2): a density functional study, Struct. Chem. (2022)
  71. Junwei Zhou, Hongrui Chen, Jianfa Chen, et al., Mechanisms and Kinetics Studies of Butylated Hydroxytoluene Degradation to Isobutene, J. Phys. Chem. A (2022)
  72. Peng Gao, Min Zheng, Kang Li, et al., Characteristics of nitrogen oxide emissions from combustion synthesis of a CuO oxygen carrier, Fuel Proc. Technol., 233, 107295 (2022)
  73. An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level nucleation mechanism of iodic acid and methanesulfonic acid, Atmos. Chem. Phys., 22, 6103 (2022)
  74. Daming Zeng, Yinhao Ma, Wei-Ping Deng, et al., Divergent sulfur(VI) fluoride exchange linkage of sulfonimidoyl fluorides and alkynes, Nature Synthesis (2022)
  75. Kaizhong Li, Hui Liu, Shuimei Li, et al., The determinants of effective defluorination by the LiAl-LDHs, J. Environ. Sci. (2022)
  76. Xun Zou, Li Guo, Haohui Li, Ming Zhai, Density functional theory study on N element migration during the secondary cracking of rice husk tar, J. Energy Inst. (2022)
  77. Jiguang Li, Zhiwei Ma, Da Lei, et al., Precisely modulated electrostatic attraction to the recognition site for on-site ultrafast visualization of trace hydrazine, Cell. Rep. Phys. Sci. (2022)
  78. Xunchao Zhang, Junqing Li, Lihua Kang, et al., Theoretical study on the synthesis of vinyl acetate from acetylene and acetic acid over nonmetallic catalysts with different carbon-nitrogen ratios, Mol. Catal., 524, 112299 (2022)
  79. Yi-Feng Chen, Sheng Su, Tao Liu, et al., Microscopic mechanism and kinetics of NO heterogeneous reduction on char surface: A density functional theory study, Energy, 250, 123861 (2022)
  80. Feng Tang, Yuqi Jin, Yong Chi, et al., Experimental and theoretical studies on the conversion of biomass pyrolysis tar under the effect of steam, Biomass. Convers. Bior. (2022)
  81. Jing Ma, Mingxuan Zhu, Yutong Wang, et al., Insight into the dual action mechanism of 3V-PPh3 polymers as carriers and ligands in Rh/3V-PPh3 heterogeneous catalytic hydroformylation of ethylene to propionaldehyde, Phys. Chem. Chem. Phys. (2022)
  82. Hongqing Feng, Ning Gao, Zhirong Nan, Chaohe Yang, Effects of molecular structure and active sites of 2,5-DMF and 2-MF on reaction characteristics during auto-ignition, Comput. Theor. Chem. (2022)
  83. Yuzhi Song, Ming Qin, Songsong Liu, et al., Theoretical perspective of relationship between molecular structure and luminescence properties for circularly polarized thermally activated delayed fluorescence, Spectrochim. Acta A (2022)
  84. Yawei Song, Yifeng Chen, Sheng Su, et al., Effects of inorganic sodium on the combustion characteristics of Zhundong coal with fast-heating rate, Fuel, 319, 123801 (2022)
  85. Hao-Ke He, Xin Li, Sheng-Li Yang, et al., A full set of 8,4′-oxy-8′-phenylneolignan stereoisomers from Sophora tonkinensis and their absolute configurations by TDDFT, Phytochem. (2022)
  86. Ziyi Wang , Ruimin Song, Weigen Chen, et al., Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl, Int. J. Mol. Sci., 23, 1958 (2022)
  87. Jingyi Lin, He Zhao, Hongbin Cao, et al., Photoinduced release of odorous volatile organic compounds from aqueous pollutants: The role of reactive oxygen species in increasing risk during cross-media transformation, Sci. Total Environ., 822, 153397 (2022)
  88. Lu Liu, Yue-Ming Yu, Yue-Ming Yu, et al., The First Cocrystallization of Milrinone with Nutraceuticals: The Adjusting Effects of Hydrophilicity/Hydrophobicity in Cavities on the In Vitro/In Vivo Properties of the Cocrystals, Cryst. Growth Des. (2022)
  89. Tian Lu, concvar: A program solving time-dependent concentration variation for complex reactions, ChemRxiv (2022)
  90. Gang Cheng, Bo Tan, Zhaolun Zhang, et al., Characteristics of coal-oxygen chemisorption at the low-temperature oxidation stage: DFT and experimental study, Fuel, 315, 123120 (2022)
  91. Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Effect of K-decoration on the generation and reduction of N2O onto a biochar surface, Fuel, 316, 123148 (2022)
  92. Juan Luo, Chongwei Cui, Shichang Sun, et al., Leveraging CO2 to directionally control the H2/CO ratio in continuous microwave pyrolysis/gasification of waste plastics: Quantitative analysis of CO2 and density functional theory calculations of regulation mechanism, Chem. Eng. J. (2022)
  93. Gou-Tao Huang, Ming-Hsiu Hsieh, Jen-Shiang K. Yu, Formation of Breslow Intermediates under Aprotic Conditions: A Computational Study, J. Org. Chem. (2022)
  94. Yue Wang, Guijian Zhang, Xin Shi, et al., New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study, ResearchSquare (2022)
  95. Enze Zhang, Jiefeng Liu, Xianhao Fan, et al., Reduction Mechanism of Alcohols Contents Caused by Acids During Oil-Paper Insulation Aging, IEEE Transactions on Dielectrics and Electrical Insulation, 28, 1867 (2021)
  96. Xu-Kun Wang, Yue-Mei Jia, Yi-Xian Li, Chu-Yi Yu, Total Synthesis of Pseudouridimycin, Org. Lett. (2022)
  97. Dongliang Wang, Jiangpeng Xie, Guixian Li, et al., Multiobjective Evaluation of Amine-Based Absorbents for SO2 Capture Process Using the pKa Mathematical Model, ACS Omega (2022)
  98. Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Mechanism of Fuel Gas Denitration on the KOH-Activated Biochar Surface, J. Phys. Chem. A (2022)
  99. Zhibin Qu, Fei Sun, Jihui Gao, Guangbo Zhao, Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges, J. Coll. Interf. Sci. (2022)
  100. Lei Zhang, Ying Liu, Yongzhu Zhou, A Computational Study on Cycloaddition Reactions between Isatin Azomethine Imine and in situ Generated Azaoxyallyl Cation, ChemistrySelect (2022)
  101. Xiaoshan Li, Man Yan, Theodore S. Dibble, Liqi Zhang, Reaction mechanism and kinetics of the important but neglected reaction of Hg with NO2 at low temperature, 432, 134373 (2022)
  102. Yang Yu, Ruihua Zhao, Xiaoyu Li, et al., Mechanism of CaO and Fe2O3 capture gaseous arsenic species in the flue gas: DFT combined thermodynamic study, Fuel, 312, 122838 (2022)
  103. Yanliang Zhao, Honglei Wang, Naiwei Wu, et al., The mechanism of sugar produced from simple glycolaldehyde derivative at ambient conditions, Int. J. Quantum Chem. (2021)
  104. Tianyun Jin, Pinglin Li, Cili Wang, et al., Jellynolide A, pokepola esters, and sponalisolides from the aquaculture sponge Spongia officinalis L, Phytochem., 194, 113006 (2022) (Shermo was not properly cited!)
  105. Nengzhi Jin, Qi-Bin Zhang, Rong Liu, Pan-Pan Zhou, DFT Study On Reaction Mechanism of Di-tert-butyl Phenol to Di-tert-butyl Hydroxybenzoic Acid, ResearchSquare (2021)
  106. Yue Ding, Yong Shi, Wei Xiong, et al., Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO, ACS Appl. Mater. Interfaces (2021)
  107. Lifeng Jia, Yufang Liu, The effects of electron-withdrawing and electron-donating groups on the photophysical properties and ESIPT of salicylideneaniline, Spectrochim. Acta A, 242, 118719 (2020)
  108. Zhi-You Wei, Li-Jiang Yang, Hong-Guang Xu, Hydration processes of barium chloride: Size-selected anion photoelectron spectroscopy and theoretical calculations of BaCl2-water clusters, J. Chem. Phys., 153, 134301 (2020)
  109. Kaifeng Wang, Qiao Wu, Yuxia Liu, et al., Theoretical Insights into Ester-Directed Reactions between Propiolates with 1,2-Benzisoxazoles by Au(I) Catalyst: [4 + 2]-Annulation versus Michael-Type Products, Organometallics, 39, 4061 (2020)
  110. Emmanuel I. Ubana, Hitler Louis, Obieze C. Enudi, et al., DFT Study of the Structural, Electronic, Bonding Nature, NBO Analysis, and Thermodynamic Properties of Halogenated (F, Cl, Br) and Heteroatom (O, N, S) doped Cyclopropane, ResearchSquare (2021)
  111. Jia Wei, Yuanzuo Li, Peng Song, et al., Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives, J. Phys. Chem. A (2021)
  112. Jiandong Guo, Wu Yang, Dongju Zhang, et al., Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes, J. Org. Chem. (2021)
  113. Xueying Liu, Yanyan Liu, Xueliang Wang, et al., Study on the Molecular Structure and Chemical Properties of the Polyoxypregnane Derivatives 11α-O-2-methylbutyryl-12β-O-tigloyl Tenacigenin B and 11α,12β-O-ditigloyl Tenacigenin B by Combining Experimental and Theoretical Methods, J. Mol. Struct. (2021)
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