Shermo：A general code for calculating molecular thermodynamic properties

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Latest version：2.6.1 (First release: 2025-Oct-20)

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_2.6.1.pdf. Many examples and introduction of background knowledge of thermochemistry calculation can also be found in the manual.

Executable file: Shermo_2.6.1.zip (including executable files of Windows and Linux platforms with manual)

Source code (in Fortran): Shermo_2.6.1_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

2025-Oct-20: Version 2.6.1. When number of frequencies exceeds 999, due to bug of xtb, the g98.out file exported by xtb cannot correctly record all vibration indices, making frequencies unable to be properly loaded by Shermo. This new version fixed this problem.

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. Huating Jiang, Chunrui Liu, Maohong Fan, et al., Hydroxyl functionalization regulates the electrocatalytic CO2 reduction mechanism on imidazole cation active sites, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726040088
2. Zefeng Hua, Zhixie Wang, Yiwen Xie, et al., Vibronic and cation spectra of 2-fluoroanisole conformer: an experimental and theoretical study, J. Quant. Spectrosc. Ra. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0022407326001627
3. Shu-Jun Zhang, Yi-Qiang Zhang, Lei-Xin Zhuang, et al., New Diketopiperazine Alkaloids From the Tuber of Pinellia Ternata (Thunb.) Breit, Chem. Biodiver., 23, e71206 (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/cbdv.71206
4. Jiaxuan Chen, Zian Yan, Jiabei Liu, et al., Mechanistic Understanding of Peroxymonosulfate Activation on Covalent Triazine Framework-Supported 3d Transition-Metal Single-Atom Catalysts: A DFT Study, Mater. Today Commun. (2026) https://www.sciencedirect.com/science/article/pii/S235249282600591X
5. Le Chen, Jinghong Chen, Zhenxing Tan, et al., Tannic Acid-Mediated Silver Prussian Blue Nanocomposites: Synergistic Peroxymonosulfate Activation Mechanism and p-Chlorophenol Degradation Performance, Coll. Surf. A (2026) https://www.sciencedirect.com/science/article/abs/pii/S0927775726011192
6. Ying Huo, Yachao Chang, Lili Ye, Ming Jia, Kinetics and general reaction rules for hydrogen atom abstraction reactions from C4–C7 oxygenated fuels by hydroxyl radicals, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d5cp04478b/
7. Ce WANG, Lihong WEI, Qinghao ZHANG, et al., Influence of the distance between Brønsted acid sites and Mo sites in Mo/HZSM-5 on the mechanism of methane dehydroaromatization performance, J. Fuel. Chem. Technol., 54, 20250221 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1872581325606311
   
8. Fen Liu, Wei Xiang, Chen Wang, et al., Harnessing pollutant complexation for self-accelerated remediation: Glyphosate oxidation and toxicity mitigation in a Fe(II)/O2 system, J. Hazard. Mater., 509, 142081 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0304389426010599
9. Xin Chen, Zi-rou Zhang, Rui-rui Zhang, et al., Structure and properties of B2N2C14 isomers containing C2 bridge: a DFT study, Fuller Nanotub. Car. N. (2026) https://www.tandfonline.com/doi/full/10.1080/1536383X.2026.2653613
10. Qing Xu, Zongliang Zhang, Shengxian Xian, et al., Study on synergistic effects of microwave co-pyrolysis of rice husk and corn cob, Low-Carbon Chemistry and Chemical Engineering (2026) https://www.dthxyhg.com/en/article/doi/10.12434/j.issn.2097-2547.20250369/
11. Junjie Liu, Shixiang Duan, Yang Huang, et al., Thiol-Retaining N-Terminal Cysteine Chemistry for Dual Modification and Bicyclic Peptide Construction, LangTaoSha Preprint Server (2026) https://langtaosha.org.cn/lts/en/preprint/view/167
12. Chengkan Gao, Haifeng Yang, Xiangyang Lin, et al., Rapidly Defluorinated Difluoramino-Rich Binder Synthesized via Selectfluor: Enhancing Combustion Efficiency of Metal Fuels for High-Energy Propellants, ACS Appl. Mater. Interfaces (2026) https://pubs.acs.org/doi/abs/10.1021/acsami.6c02426
13. Qian Zhang, Duoyuan Zhang, Yufeng Li, et al., Weak-Interaction-Enabled Highly Diastereoselective Synthesis of trans-Indanes through a Palladium-Catalyzed [3 + 2] Annulation between 2-Bromoarylmethyl Ketones and Norbornenes, Org. Lett. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.6c01087
14. Leandro Ayarde Henríquez, Jacopo Lupi, Bernardo Ballotta, From Electron Density to Kinetics: Circumventing Transition-State Calculations in Hemicellulose Pyrolysis, Engage (2026) https://www.cambridge.org/engage/coe/article-details/69ce980ed1922e37d52048c8
    
15. Kai-Cheng Du, Guo-Chang Li, Yu-Hang Li, et al., Meloaxilines A–E, five unprecedented monoterpenoid indole alkaloids from Melodinus axillaris, suppress colorectal cancer by targeting the iron metabolism pathway, Bioorg. Chem., 176, 109845 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0045206826003810
16. Shuang-fei Zhu, Shu-fen Zheng, Yuan-jing Wang, et al., Nitrogen connectivity-dependent decomposition mechanisms of bistetrazole derivatives: Insight from DFT and coupled cluster calculations, Energ. Mater. Front. (2026) https://www.sciencedirect.com/science/article/pii/S2666647226000588
17. Jing Hu, Shuai Yang, Kaixuan Chen, et al., Amino/18-crown-6 ether-functionalized multi-responsive microgel as a regenerable selective adsorbent for Pb2+ enabled by pH-switchable host-guest interaction, Sep. Purif. Technol. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1383586626011603
18. Shuai Li, Hongyun Hu, Peixiong Tan, et al., Mechanistic insights into the migration and transformation of As2O3 by HCl during simulated MSW incineration flue gas cooling, Fuel, 424, 139375 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236126011294
19. Sidrat, Md Arman, Md Saiful Danish, et al., Understanding 1,8-Diaminonaphthalene: A Multi-Faceted Approach to Bioactivity and Molecular Interactions, In Silico Res. Biomed. (2026) https://www.sciencedirect.com/science/article/pii/S3050787126001368
20. Kai Zhang, Yudan Tang, Zhengyong Huang, Jian Li, Reaction Pathways and Cyclic Chain Model of Free Radicals in the Early Stage of Natural Ester Autoxidation: A DFT and Experimental Study, High Voltage (2026) https://doi.org/10.1049/hve2.70141
    
21. Yan Wang, Chun-Yao Liu, Mo Xie, et al., Topology-Controlled Water Invasion in Hydrophobic Acrylic Polymer Networks for Intraocular Lens Materials: A Theory-Guided Design and Experimental Validation, Macromolecules (2026) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.6c00297
22. Shaojie Wang, Zuyi Zhang, Yongbo Wang, et al., Reverse AIEE/ACQ Engineering in a Carbon Dot–Quantum Dot Ratiometric Nanosensor: Machine-Learning-Driven Quantitative and Recognition Detection of Biogenic Amines for Food Freshness Monitoring, Anal. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6c00873
23. Qing Wang, Tiyuan Shan, Xinyi Ma, et al., First-principles calculation of the thermally activated chemical reaction process in kaolinite, Appl. Clay Sci., 288, 108216 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0169131726000980
24. Yufei Shi, Shaoze Xiao, Xuefei Zhou, et al., Spatial Ice Confinement Enabled Chemical Reaction Acceleration for Water Purification, Environ. Sci. Technol. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.est.6c02314
25. Jing Li, An Ning, Ling Liu, et al., Mechanistic insights into marine boundary layer nucleation: synergistic interactions of typical sulfur, iodine, and nitrogen precursors, Eur. Geosci. Union, 26, 4423 (2026) https://acp.copernicus.org/articles/26/4423/2026/
26. Jichu Hu, Ruhao Liu, Yu Dou, et al., Mechanistic and electronic structure investigation of K+-catalyzed supercritical water gasification of coal: A combined experimental and DFT study, Fuel, 422, 139117 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236126008707
27. Junfu Lai, Xiaoya Wang, Qianzai Zhou, et al., Concise Synthesis of a High-Energy and Insensitive Fused [5,5,5,6]-Tetracyclic Furazan Energetic Material via Synchronous Cyclization, Cryst. Growth Des. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.6c00213
28. Sneha Sil, Mark A. Maskeri, Karl A. Scheidt, graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theory, J. Cheminfo. (2026) https://link.springer.com/article/10.1186/s13321-026-01182-w
29. Yunqing Zhou, Yinzhi Wang, Zhenzhen Wu, et al., Hierarchical pyrolysis pathways of methyl methacrylate as a molecular model of PMMA, Combust. Flame, 287, 114933 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0010218026001690
30. Weilin Wu, Jiakang Zhang, Mingjun Ma, et al., Trace-water-mediated formamidinium cation anchoring to regulate crystallization of tin-lead perovskite for efficient and stable photovoltaics, Chem (2026) https://www.cell.com/chem/abstract/S2451-9294(26)00030-6
31. Yuchen Wang, Xinyi Du, Zaka Ullah, et al., Directional migration and efficient separation of charge carriers in photo-assisted batteries enabled by optical and magnetic regulation, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726031347
32. Jian Huang, Cao Liu, Yuanqin Zhang, et al., High-throughput screening of efficient crosslinking agent used in the carbon materials preparation from aromatics-enriched oil via a synergistic strategy of DFT and machine learning, Fuel, 423, 139299 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236126010537
33. Xuanshu Zhong, Yunhao Bai, Guo Qiao, et al., Nonaromatic polymer-deep eutectic solvent complexes with ultralong room-temperature and high-temperature phosphorescence, Nat. Commun. (2026) https://doi.org/10.1038/s41467-026-71041-7
34. Haoxuan Tan, Jianhao Jiao, Yun Zu, et al., Fabricating highly-dispersed W-O-Si structure via silanols modulation over WOx/SiO2 catalyst enables efficient olefin metathesis, Fuel, 423, 139245 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236126009993
35. Mingxia Wang, Wanting Zhang, Lifang Chen, Zhiwen Qi, Thermodynamic, kinetic, and mechanic studies on esterification reaction of methacrylic acid with methanol based on acidic ion exchange resin, Chem. Eng. Res. Design (2026) https://www.sciencedirect.com/science/article/abs/pii/S026387622600198X
36. Jie Zhang, Hengyan Liu, Fengxiao Hou, et al., CO2 methanation by hydrogen on tetrahedral Fe4 cluster: a DFT analysis of the reaction network, Chem. Phys. Lett. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009261426001338
37. Songfeng Li, Xueling Zhang, Kang Chen, et al., Study on the regulation mechanism of localized electric field on charge separation and electron injection behavior in porphyrin dye-sensitized solar cells, Phys. Scr., 101, 125402 (2026) https://iopscience.iop.org/article/10.1088/1402-4896/ae52bd/meta
    
38. Jiali Peng, Dongju Zhang, Mechanistic Study on Copper-Catalyzed C(sp3)–H Alkylation of Amino Acid Schiff Bases for Synthesis of Highly Congested Unnatural α-Amino Acids, J. Org. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c02980
39. Sining Zhou, Lei Qiao, Yujian Yan, et al., Synergistic ozone micro-nano bubble-activated peroxymonosulfate oxidation for efficient treatment of high-strength neonicotinoid insecticide manufacturing wastewater, Chem. Eng. J., 535, 175484 (2026) https://www.sciencedirect.com/science/article/abs/pii/S138589472602944X
40. Yi-Cheng Wang, Yan Liu, Chenyu Xu, et al., Wavelength-Tailoring Copper Oxidation States for Tunable Photoelectrochemical Syngas Generation, ACS Nano (2026) https://pubs.acs.org/doi/abs/10.1021/acsnano.5c21792
41. Li-Yang Fan, Xue-Tao Li, Wen-Xin Nie, et al., Machine learning-enabled prediction of reactivity in metallaphotoredox SH2-mediated C(sp3)–C(sp3) coupling, Chin. Chem. Lett. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1001841726002962
42. Wei Wang, Duo Ma, Qiuxiang Yao, et al., Pyrolysis conversion pathways of phenolic compounds in low-temperature coal tar: experimental validation and DFT study, Fuel, 422, 139194 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236126009488
43. Xikai Wang, Xueqian Zhang, Jiasong Yan, Menglong Feng, A DFT study on the isomerization of C4 olefins over FAU zeolite, Mol. Catal., 595, 115883 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2468823126001835
44. Panpan Zhu, Yahui Tao, Huihui Wu, Feng Zhao, Elucidating the Hue Shift and Metal Coordination Mechanism of Traditional Sappanwood Mordant Dyeing on Silk via UPLC–MS/MS and DFT, Dyes Pigments (2026) https://www.sciencedirect.com/science/article/abs/pii/S0143720826001610
45. Mingming Du, Jing Gu, Haoran Yuan, Yu-nan Chen, Insights into the mechanism of nitrogen-to-Ammonia conversion during supercritical water gasification of pig manure slurry: Kinetic analysis and density functional theory study, Sust. Mater. Technol., 48, e01965 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2214993726001168
46. Fakun Qu, Na Li, Lei Ni, et al., Reaction mechanism and thermal hazard of lithium difluorophosphate (LiPO2F2) synthesis process, J. Loss Prev. Process Ind., 102, 105997 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0950423026000860
47. Shuo Liu, Qian-Qian Huang, Wan-Zhu Zhao, et al., Piericidin Derivatives from the Marine-Derived Streptomyces sp. DH-012 and Their Antimicrobial Activity, Tetrahedron, 135255 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0040402026001250
48. Yingyi Liao, Yonghao Cai, Xiaoling Wang, et al., Computational investigation of the structures and spectroscopic properties of curcumin and its metabolites, J. Iran. Chem. Soc., 23, 69 (2026) https://link.springer.com/article/10.1007/s13738-026-03373-6
49. Haoran Wang, Qianlong Yao, Junxuan Kang, et al., From mechanism to design: The mechanism of π bond effect and molecular flexibility synergistically regulating the reaction of coal oxidation, J. Cleaner Prod. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0959652626005445
50. Zihan Shi, Xu Hu, Yu Shen, et al., Comparative DFT study on the catalytic decomposition of HAN···HN dimer and HN on defective Ir surfaces, Appl. Surf. Sci. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0169433226007488
51. Quanben Jin, Wei Wu, Wen Wu, et al., Durable silk fiber-based colorimetric sensor via laccase-catalyzed grafting of butterfly pea anthocyanins: Performance, characterization, and theoretical mechanism, Int. J. Biol. Macromol. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0141813026012808
52. Weidong Li, Hanwen Ge, Sen Ma, Lei Liu, et al., 4-hydroxybenzoic acid-assisted formic acid preserves lignin structure during efficient hemicellulose removal in bamboo biorefinery, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726026070
53. Yuanqin Yu, Chongyan Shi, Qingying Yang, et al., Site-Specific Assignments of C–H and C–D Vibrations in Gaseous 1-Butanol by High-Resolution Cavity-Enhanced Raman Spectroscopy, J. Phys. Chem. A (2026) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c08365
54. Hengyu Zhong, Zhongyao Zhang, Yanjiao Xu, et al., Composition, Molecular Weight, and Structure of Modified Methylaluminoxane (MMAO): Implications for Selective Ethylene Tetramerization with Cr/PNP Catalysts, Macromolecules (2026) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.6c00577
55. Shuai Zheng, Jianjian Hu, Jiaxin Qin, et al., Unraveling the molecular mechanism and pathway regulation in nitrolysis-driven HMX formation via the Bachmann process: a combined DFT and experimental study, Chem. Eng. Sci., 328, 123758 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009250926004707
56. Chenxi Li, Ruoxi Liu, Junfeng Qian, et al., Tuning palladium valence states for divergent reactivity: computational study of β-fluoride elimination vs. high-valent reductive elimination, J. Catal. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0021951726001351
57. Siyao Li, Yuhui Li, Xinlang Yang, et al., Probing Sulfur-Centered Intra-and Intermolecular interactions in Mercaptoethanol from Gas to Liquid Phase: A Raman Spectroscopic and Theoretical Study, Phys. Chem. Chem. Phys. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/cp/d6cp00389c/
58. Chaoran Zhang, Zhixiang Li, Yan Cheng, et al., Influence of polyvinyl chloride contaminant on chemical recycling of polyethylene via thermal and catalytic pyrolysis, AIChE J. (2026) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.70332
59. Yi Pan, Xin Chen, Zeyu Zhang, et al., Stabilizing perovskite solar cells via facet-selective molecular engineering, Joule (2026) https://www.cell.com/joule/abstract/S2542-4351(25)00496-9
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