Shermo:A general code for calculating molecular thermodynamic properties

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


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_2.6.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

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.
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 ( 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. Suja. R , A. Rathika, V.S. Jeba Reeda, A.Arun Kumar, P. Divya, Synthesis, Spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis(8-hydroxy quinoline) salicylate salicylic acid, J. Mol. Struct. (2024)
  2. Tian-Ming Lv, Rui Guo, Bo-Han Ya, et al., Structurally diverse 1,2-diarylpropanes from the fruit of Crataegus pinnatifida and the investigation on their mirror-image ECD spectra with the same absolute configurations, Phytochem. (2024)
  3. Tianyu Yang, Xiaoyan Qian, Jinyu Dai, et al., Combustion performance of aluminum modified boron nanoparticles coated with silane coupling agent, Combust. Flame, 264, 113442 (2024)
  4. Leandro Ayarde-Henríquez, Jacopo Lupi, Stephen Dooley, Hemicellulose Pyrolysis: Mechanism and Kinetics of Functionalized Xylopyranose, Phys. Chem. Chem. Phys. (2024)
  5. I. Antony Danish, J. Jebasingh Kores, D. Abiya Chelliah, et al., In silico analyses of solvent effects, toxicity, NBO, homo-lumo and hole-electron transfer of 7-hydroxy-2-nitrofluoranthene, J. Ind. Chem. Soc. (2024)
  6. Mengjiao Gao, Jiuning He, Lilan Tian, et al., Comparative Study on the H-Abstraction Reactions of Isopropyl Acetate and Propyl Acetate by HO2 and OH Radicals, J. Phys. Chem. A (2024)
  7. Xianbo Liu, Hongjie Bai, Zhengshang Wang, et al., Density functional theory study of the reaction mechanism of aluminum nitride synthesis by sol–gel method, Polyhedron, 255, 116965 (2024)
  8. Xin Chen, Xiao-wu Liu, Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon, Comput. Theor. Chem., 1236, 114583 (2024)
  9. Gou-Tao Huang, Jen-Shiang K. Yu, Catalytic Role of the Enol Ether Intermediate in the Intramolecular Stetter Reaction: A Computational Perspective, Phys. Chem. Chem. Phys. (2024)
  10. Mingzhe Sun, Jianliang Xu, Qiushi Hou, et al., Study on gas phase reaction mechanism of HCN and H2/H2O based on density functional theory, J. Fuel Chem. Technol. (2024)
  11. Qing Xu, Shengxian Xian, Yingchen Su, et al., The promoting and inhibitory mechanism of interaction between waste tires and Spirulina on their co-pyrolysis, Fuel, 368, 131606 (2024)
  12. Ying Wang, Chaoyu Wang, Dongbo Wang, et al., Understanding the Relationship between Molecular Assembly and Polymorph Selection of 4,4′,5,5′-Tetranitro-1H,1′H-[2,2′-biimidazole]-1,1′-diamine in Solution, Cryst. Growth Des. (2024)
  13. Abdel‑baset H. Mekky, Thermodynamics analysis of acetaminophen and its metabolites using density functional theory, Journal of Umm Al-Qura University for Applied Sciences (2024)
  14. Ruotong Cui, Wenlong Xu, Feng Liu, et al., Rapid pyrolysis mechanism and product distribution of coal model compounds containing typical C–O bonds, J. Energy Inst., 114, 101608 (2024)
  15. Yuqiang Li, Shoulong Lin, Gang Wu, Theoretical and kinetic study of the hydrogen abstraction reactions of ethyl propionate, Fuel, 367, 131492 (2024)
  16. Fulong Ma, Qian Jia, Ziwei Deng, et al., Boosting Luminescence Efficiency of Near-Infrared-II Aggregation-Induced Emission Luminogens via a Mash-Up Strategy of π-Extension and Deuteration for Dual-Model Image-Guided Surgery, ACS Nano (2024)
  17. Yanshi Zheng, Jinyan Yang, Mei Li, et al., Mechanistic insight into the degradation of sulfadiazine by electro-Fenton system: Role of different reactive species, J. Hazard. Mater., 469, 134063 (2024)
  18. Maria R. Xavier, Marcia M. Marinho, Murilo S.S. Juliao, et al., Structural, topological, vibrational, and electronic analysis, and ADMET study of Methyl-2-(4-isobutylphenyl)propanoate, J. Mol. Struct. (2024)
  19. Xiuxia Zhang, Bofan Lang, Dayong Song, Yanze Li, Enhancing CO2 adsorption capacity of hydroxypyridine-based ionic liquids using fluorinated graphene as carrier Material: A density functional theory study, Appl. Surf. Sci., 659, 159917 (2024)
  20. Guo-Wei Guan, Yi-Tao Li, Li-Ping Zhang, et al., Boosting visible-light-driven hydrogen evolution through Pt site anchored 2D/2D heterostructure catalyst: Cd-TCPP(Pt)@CdS, Green Chem. Eng. (2024)
  21. Yuan Tian, Hanwen Yan, Jie Li, et al., DFT Insights into the Effect of Metal Substitution on the Catalytic Activity of Molybdenum-Based Heteropoly Acid in the Oxidation of Methacrolein to Methacrylic Acid, Ind. Eng. Chem. Res. (2024)
  22. Z. P. Zhang, S. H. Wang, Y. L. Shang, et al., Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods, J. Phys. Chem. A (2024)
  23. Kaifeng Wang, Xiaoguang Bao, Computational Insights into the Photoinduced Dimeric Gold-Catalyzed Divergent Dechloroalkylation of gem-Dichloroalkanes with Alkenes, J. Am. Chem. Soc. (2024)
  24. Kerong Wang, Jingni Guo, Feng Xie, et al., Theoretical study for the reaction of fission products Cs and I elements with steam in the HTR-PM primary loop, New J. Chem. (2024)
  25. Botao Song, Bing Gao, Yan Zhao, et al., The Investigation of Initial Decomposition Paths of Methyltrichlorosilane on (0001) and (0001) Surfaces of 4H-SiC: A DFT Study, Surf. Sci. (2024)
  26. Long Wang, Jingbo Wang, Jianyi Ma, Xiangyuan Li, The coking mechanism of conjugated radicals and its inhibition by additives: ReaxFF simulations and quantum chemical calculations, Carbon (2024)
  27. Ran Tao, Bin Li, Yufeng Wu, et al., Co-pyrolysis mechanism of polyester enameled wire and PVC: A joint experimental and theoretical investigation, J. Cleaner Prod. (2024)
  28. Chu Chu, Long Long Ma, Hyder Alawi, et al., Mechanistic exploration of polytetrafluoroethylene thermal plasma gasification through multiscale simulation coupled with experimental validation, Nat. Commun., 15, 1654 (2024)
  29. Wenlong Zhang, Yaning He, Photo-Induced Reversible Deformation of Liquid Metal/Azo Polymer Hybrid Nanospheres for Application as Transformable Nanomachine, ACS Appl. Nano Mater. (2024)
  30. Shen Li, Xin Fu, Yin-Ning Zhou, et al., Quantum chemical calculation driven insights into deep eutectic solvent-accelerated photoinduced reversible complexation-mediated polymerization, AIChE J. (2024)
  31. Siqi Zhao, Xiang Wang, Xuewei Xiong, et al., 3He@C60 as a Concise Probe in Complex Systems: Diels-Alder Reac-tions of Fullerene with Different Bis Anthracene Compounds, ChemistrySelect (2024)
  32. Jin Mao, Qingyu Zhang, Wencai Peng, et al., A density functional theory study on adsorption of SiHCl3-BCl3 by model molecules of g-C3N4, Mater. Today Commun. (2024)
  33. Yingpeng Gu, Yue Sun, Quaternary phosphonium strong based anion exchangers for the selective adsorption of nitrate, Chem. Eng. J. (2024)
  34. Tianhao Dong, Xuan Jiang, Shan Xing, et al., An approach for collaboratively separation and detection of uranium based on novel plastic scintillating resin, Sep. Purif. Technol., 340, 126748 (2024)
  35. Taowen Lai, Zhongyi Chang, Theoretical insight into the chemo-absorption mechanism of amino acid ionic liquids on CO2, J. Mol. Liq. (2024)
  36. Shen Li, Yin-Ning Zhou, Zhong-Xin Liu, Zheng-Hong Luo, Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study, Chin. J. Chem. Eng. (2024)
  37. Fuhao Hao, Rener Chen, Zuoguo Yang, et al., Practical and Scalable Synthesis of 1,3-Adamantanediol, Org. Process Res. Dev. (2024)
  38. Hengtong Xia, Kaixiang Jiang, Xiaoyu Chen, et al., Research on the inhibitory properties and mechanism of carboxymethyl cellulose-modified sulfur quantum dots towards calcium sulfate and calcium carbonate, Int. J. Biol. Macromol. (2024)
  39. Siying Cai, Wuzhu Zhang, Boyuan Yang, et al., Alkali-thermal humification treatment for simultaneous plant-growth-promoting compounds production and antibiotic removal from lincomycin fermentation residues, Chem. Eng. J. (2024)
  40. Kaijun Chen, Yongfeng Zhang, Yunxiang Lei, et al., Twofold rigidity activates ultralong organic high-temperature phosphorescence, Nat. Commun., 15, 1269 (2024)
  41. Yukang Sun, Peng Su, Hong Zhang, et al., A density functional theory study on the gas-phase formation of InGaN by metalorganic chemical vapor deposition, J. Crystal Growth, 631, 127613 (2024)
  42. Xiaogai Peng, Wenjin Cao, Zhubin Hu, et al., Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding, J. Chem. Phys. 160, 054308 (2024)
  43. Yu Tian, Shigeyoshi Sakaki, Theoretical Study on Bismuth(III) Catalysts for Synthesis of Phenylsulfonyl Fluoride: Reasons of Their Catalysis, ACS Catal., 14, 2758 (2024)
  44. Binchen Wang, Shaohua Dou, Shang Wang, et al., Mechanism of thermal oxidation into volatile compounds from (E)-4-decenal: A density functional theory study, Food Chem. X (2024)
  45. Huifang Xing, Qiyu Meng, Meng Rong, et al., Substituent effects on the coordination of benzo-21-crown-7 and dibenzo-21-crown-7 with cesium: Insights from computational chemistry and nuclear magnetic resonance spectroscopy, J. Mol. Liq., 397, 124169 (2024)
  46. Fan-Zhi Bu, Su-Su Meng, Ling-Yang Wang, et al., An integrated experimental and theoretical research on ternary salt-cocrystal of anti-heart failure medicine milrinone with different substituted benzoic acids, J. Mol. Struct. (2024)
  47. Yongjin Wang, Jiaman Du, Hanchu Huang, Reversible Thiyl Radical Addition−Fragmentation Chain Transfer Polymerization, Angew. Chem. (2024)
  48. Shengxian Xian, Qing Xu, Haowei Li, et al., Investigation on microwave pyrolysis mechanism and synergism of seaweed and rice husk with comprehensive experimental and theoretical study, Fuel, 364, 131060 (2024)
  49. Tianyu Huang, Qi Wang, Hai Zhang, et al., Enhancing the efficiency and stability of blue thermally activated delayed fluorescence emitters by perdeuteration, Nat. Photon. (2024)
  50. Linquan Gong, Yong Pan, Ling Cui, Xin Zhang, Atomic insights into the thermal degradation of polyethylene terephthalate combining STA-FTIR and DFT methods, Fuel, 364, 131067 (2024)
  51. Qiong Su, Fang Ren, Mengmeng Lu, et al., Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption, Molecules, 29, 574 (2024)
  52. Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Formation of Sulfur Species from Thiophene Decomposition and the Impact of Alkali Metal Ions: A Density Functional Theory Study, Energy Fuels (2024)
  53. Yong Han, Ziyang Liu, Qingrui Zhang, et al., Electrically enhanced adsorption efficiency of aluminum nitride nanotube for sulfate ion removal from water, Sci. Total Environ., 916, 170199 (2024)
  54. Yan Zhao, Xiang Li, JinKai Huang, et al., Mechanism of heterogeneous reduction of NO by graphite-supported single-atom Fe catalyst: DFT study, Journal of Fuel Chemistry and Technology. (2024)
  55. Song Yulong, Shen Miao, Yang Jing, et al., Preparation of homogeneous LiF-BeF2-ZrF4 molten salt with low oxygen content, J. Fluorine Chem. (2024)
  56. Nianming Jiao, Junjie Cui, Long Liu, et al., Pyridinium trifluoroacetate ionic liquids as proficient catalysts for synthesis of 3,5,5-trimethyl-2-pyrazoline, ChemistrySelect (2024)
  57. Qiong Wu, Hui Yang, Zhonghui Teng, et al., Structure and properties of new composites composed of the all compound molecule cyclocarbon and the polynitrogen molecule pentazole: A density functional theory study, Mater. Today Commun. (2024)
  58. Peng Su, Yukang Sun, Hong Zhang, et al., Nucleation mechanism of gas-phase InGaN nanoparticles, J. Cryst. Growth, 629, 127570 (2024)
  59. Yao Shengnan, Bai Shaochuan, Jin Xinghui, et al., DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5-d]pyridazine based energetic materials, Int. J. Quantum Chem., 124, e27328 (2024)
  60. Hao Liu, Xin Jin, Shunxing Mu, et al., Deciphering the adaptive conformational evolution of dihydrophenazine derivatives in the confined space of a semi-rigid macrocyclic host, Opt. Mater., 148, 114784 (2024)
  61. Bo Han, Shuai Li, Di Chang, et al., Efficient phenyl phosphate ester extractant synthesis and solvent extraction performance evaluation for transition metals, Sep. Purif. Technol., 336, 126251 (2024)
  62. Guoqing Liu, Xin Xin, Hongbin Zhuang, et al., Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study, Mol. Phys. (2024)
  63. Yongpeng Wang, Juanjuan Wang, Ruirui Liu, et al., Highly selective near-infrared fluorescent turn-on probe with a large Stokes shift for the detection of hydrogen sulfide and imaging in live cells, Microchem. J., 199, 109950 (2024)
  64. Maria-Nefeli Antonopoulou, Glen R. Jones, Asja A. Kroeger, et al., Acid-triggered radical polymerization of vinyl monomers, Nat. Syn. (2024)
  65. Kaixuan Feng, Ruixiang Lin, Tingyu Chen, et al., Theoretical and experimental study on the N2O reduction by H2 over char decorated with transition metal at low temperatures, J. Environ. Chem. Eng. (2024)
  66. Kaicheng Du, Yanan Liang, Zihao Song, et al., Monoterpenoid indole alkaloids from Melodinus axillaris W.T.Wang exhibit anti-inflammatory activities by inhibiting the NF-κB signaling pathways, J. Ethnopharmacol. (2024)
  67. Wen Li, Wen Liu, Wendi Jia, et al., Dual-proton Conductor for Fuel Cells with Flexible Operational Temperature, Adv. Mater. (2024)
  68. Jianhong Liu, Yujie Yu, Jiyun Zhu, et al., Mechanistic study on the influence of hydrogen bonds on the removal paths of lignite ether bonds and phenolic hydroxyl groups in hydrothermal dewatering, Int. J. Coal Prep. Util. (2023)
  69. Rui Zhang, Dong-Dong Wang, Lian-Yu Tang, et al., Salvirrane A-F, six undescribed nordrimane sesquiterpene derivatives from Salvia castanea Diels f. tomentosa Stib and their cytotoxic activities, Phytochem., 218, 113958 (2024)
  70. Yong-Li Dong, Yu Jiang, Shuang Ni, et al., Ligand Defect-Induced Active Sites in Ni-MOF-74 for Efficient Photocatalytic CO2 Reduction to CO, Small (2023)
  71. Yufeng Wu, Ran Tao, Bin Li, et al., New insights into brominated epoxy resin type WPCBs pyrolysis mechanisms: Integrated experimental and DFT simulation studies, Sci. Total Environ., 912, 169610 (2024)
  72. Xin Su, Yijia Zhou, Lijia Liu, et al., Phytate-modified MOFs grown on carbon nanotubes for efficient adsorption of uranium(Ⅵ) from seawater, Sep. Purif. Technol. (2023)
  73. Sri Harsha Pulumati, Dag Kristian Sannes, Christia R. Jabbour, et al., Mechanistic Insights in the Catalytic Hydrogenation of CO2 over Pt Nanoparticles in UiO-67 Metal–Organic Frameworks, ACS Catal. (2023)
  74. Ding Luo, Jia-Wen Zou, Jing-Hao Wang, et al., Undescribed matrine-type alkaloids from Sophora alopecuroides with anti-inflammatory activity, Phytochemistry (2023)
  75. Jie Ren, Aiqing Fang, Shungang Jiao, et al., Lignans from the leaves of Styrax japonicus and their anti-inflammatory activity, Fitoterapia (2023)
  76. Manli Fu, Yuan Chen, Weihao Jin, et al., A donor-acceptor (D-A) conjugated polymer for fast storage of anions, Angew Chem. Int. Ed. (2023)
  77. 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)
  78. 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)
  79. 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)
  80. 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)
  81. 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)
  82. 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)
  83. Matthew P. Confer, David A. Dixon, Acid Gas Capture by Nitrogen Heterocycle Ring Expansion, J. Phys. Chem. A (2023)
  84. 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)
  85. 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)
  86. 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)
  87. 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)
  88. 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)
  89. Yuhui Li, Xinlang Yang, Yuanqin Yu, et al., Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols, J. Phys. Chem. A (2023)
  90. 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)
  91. Yaosong Huang, Hao Chen, A detailed reaction mechanism for hexamethyldisiloxane combustion via experiments and ReaxFF molecular dynamics simulations, Int. J. Chem. Kin. (2023)
  92. 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)
  93. 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)
  94. Shuaijie Jiang, Yeteng Wang, Yuangang Xu, et al., Enhancing Stability in Polynitrogen Compounds: Mechanisms and Strategies, Cryst. Growth Des. (2023)
  95. 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)
  96. 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)
  97. 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)
  98. 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)
  99. 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)
  100. Xude Yu, Hengyuan Liu, Sida Ling, et al., Microfluidic Printing of Vertically-Oriented Nanosheets/MOFs Hetero-Interface for Intensive Pseudocapacitive Storage, Small (2023)
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