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. Xingcheng Pan, Zongcheng Yan, Lactonization–Dimerization Competition in the Perchloric Acid-Catalyzed Conversion of Oleic Acid to γ-Lactone: Process Optimization and DFT Calculations, Ind. Eng. Chem. Res. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c03647
2. Xiao-Wen Sun, Wei Zhao, Yougang Yao, et al., Nucleobase pairing in expanded oligourea macrocycle driven by phosphate coordination, Chin. Chem. Lett. (2026) https://www.sciencedirect.com/science/article/abs/pii/S100184172600015X
3. Yun-Peng Wu, Qian-Yuan Wu, Zi-Bo Jing, et al., Trace carbonyls in water reuse: structure-dependent multi-barrier penetration and enhanced deep mineralization via dual-radical oxidation synergism, Water Res. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0043135426000047
4. Shilong Shi, Yaoshuang Wan, Guofeng Qu, et al., The α-radiolysis behavior and mechanism of tri-isoamyl phosphate (TiAP): New insights from 4He2+ beam irradiation experiments and theoretical calculations, Prog. Nucl. Energy, 193, 106233 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0149197025006316
5. Xiaohui Zhu, Hao Lu, Xue Liu, et al., One dimensional covalent organic frameworks with topology-driven directional electron transfer for efficient hexavalent chromium reduction, Sep. Purif. Technol. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1383586626000419
6. Haitao Wan, Wei Yu, Wenhua Dai, et al., Investigation of the sulfonation process of tanshinone IIA under trace water conditions, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726001567
7. Jinxian Yang, Wenjuan Jiang, Haokun Jiang, et al., Electronic Distribution Tuning of Passivators Enables High-Efficiency and Stable Perovskite Solar Cells, Chin. J. Chem. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.70431
8. Bingzheng Wu, Shirong Wang, Xin Xu, Sai Duan, Separated Energy Domains in the Sequential Hydration of a Benzonitrile Radical Cation, Precis. Chem. (2026)
   https://pubs.acs.org/doi/full/10.1021/prechem.5c00294
9. Xiaolei Wang, Yunping Tong, Changyin Zhu, et al., Efficient reduction of Cr(VI) under alkaline condition by alcohol radicals: Performance, radical generation, and mechanisms, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894725133639
10. Yi Bao, Sen Zhang, Yunfei Xu, et al., Theoretical study on the unimolecular decomposition of gas phase 3,4-diaminofurazan, Fuel, 413, 138091 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236125038177
11. Tan Liu, Yi Ding, Congrui Zhang, Xingjian Kang, The Decomposition Mechanism of C4F7N–Ag Gas Mixture Under High Temperature Arc, Appl. Sci., 16, 356 (2026) https://doi.org/10.3390/app16010356
12. Rong Zou, Wenwu Liu, Binhang Zhao, et al., Regulating the Front-Line Orbital Energy Level Enables a High-Rate Performance for Lithium–Sulfur-Containing Polymer Batteries, Chem. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5c02414
13. Jyoti Singh, Atul Kumar, Richa Tyagi, et al., PYTHON-BASED CALCULATION OF FOUR KEY THERMODYNAMIC PARAMETERS FOR EIGHT ALKANES, Int. J. Appl. Math., 38, 2731 (2025) https://ijamjournal.org/ijam/publication/index.php/ijam/article/download/1290/1177
    
14. O.A. Nurkenov, S.D. Fazylov, A.K. Syzdykov, et al., Molecular Modelling of Cyclodextrin Inclusion Complexes of 2-((Morpholinoimino)Methyl)Benzoic Acid and its Heterocyclic Derivative, Eurasian Chemico-Technological Journal, 27, 269 (2025) https://doi.org/10.18321/ectj1674
15. Jiaan Gao, Yifu Zhang, Xiaonan Wang, et al., Tunable dual ESIPT pathways directed by external electric fields: A TDDFT exploration of HBOB/HBON systems, J. Lumin., 291, 121728 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0022231325006672
16. Shuhan Lu, Jiao He, He Jiang, et al., PtRu synergistic effect facilitates hydrogenation of liquid organic hydrogen carrier in aqueous phase under ambient pressure, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725130209
17. Wenjia Wu, Shungang Wan, Mingxu Chen, et al., Cooperative coupling of diethyl disulfide synthesis and hydrogen generation over Ni-doped WO3/ZnIn2S4 S-scheme heterojunctions with dual-channel charge transfer, Chem. Eng. J., 323, 123245 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009250925020664
18. Jie Ju, Yingjie Wu, Yufeng Meng, et al., Multiscale numerical simulation of nano-TiO2 particle formation and evolution in an industrial flame reactor, Chem. Eng. Sci., 323, 123244 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009250925020652
19. Ran Liu, Chao Liu, Xiaosong Luo, et al., Mechanism of CO2-regulated pyrolysis behavior and thermal stability enhancement of zeotropic R1243zf mixture for organic rankine cycle, Energy, 342, 139754 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0360544225053976
20. Zejun Wu, Yongjie Li, Jingxiao Wang, et al., A REMD-Integrated Thermodynamic Cycle Approach for Accurate Prediction of Solubility in Binary Solvent Systems, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c01200
21. Emmanuel Israel Edache, Aqel Albutti, Fabian Audu Ugbe, Unveiling the structural and retrosynthetic mechanism of some 2-aziridinyl- and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate compounds as treatment of malaria parasite, Plasmodium falciparum: MD simulation, binding free energy calculation, and thermodynamic studies, In Silico Res. Biomed. (2025) https://www.sciencedirect.com/science/article/pii/S305078712500160X
22. Yunhe Jin, Wenquan Zhang, Shi Huang, et al., Guided synthesis of ketone-based energetic plasticizers for theoretical prediction and verification, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725127794
23. Huangsheng Feng, Senhua Chen, Heng Guo, et al., Bioactive Alkaloids With Anti-Neuroinflammatory Activity From Mangrove Sediment-Derived Fungus Pseudallescheria sp. SYSU-M4, Chem. Biodivers. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/cbdv.202502750
24. Kaishan Yu, Siyu Xie, Yunxuan Zhang, et al., Sulfur Versus Nitrogen Coordination in Copper Redox Mediators Influences the Photovoltaic Performance of Dye-Sensitized Solar Cells, Eur. J. Inorg. Chem. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202500478
25. Zi-Zhan Liang, Yixuan Wang, et al., Enhanced piezo-photocatalytic water splitting activity via engineering robust dipole moments in covalent organic frameworks, Nat. Commun. (2025) https://doi.org/10.1038/s41467-025-67467-0
26. Jie Liu, Xiaoyu Deng, Chaojie Cui, Weizhong Qian, Design and synthesis of long-conjugated poly(carbon suboxide) for fluorescent multi-stimuli sensing, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725126600
27. Ying Qu, Zhiming Fan, Yanan Li, et al., Synthesis and scale inhibition performance of glucose-modified polyaspartic acid as an efficient scale inhibitor, Arab. J. Chem. (2025) https://arabjchem.org/synthesis-and-scale-inhibition-performance-of-glucose-modified-polyaspartic-acid-as-an-efficient-scale-inhibitor/
28. Jiaman Du, Yongjin Wang, Jiayang He, Hanchu Huang, A Versatile Strategy for Embedding Functional Sequences into Polymer Backbones via Controlled Macrocyclic Radical Ring-Opening Polymerization, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/691480f365a54c2d4ad0f20d
29. Yuzheng Gao, Zhijie Liu, Youping Li, et al., Unveiling the conversion mechanisms of NO and N2O in ammonia blending combustion under high pressure, oxygen enrichment, and H2O addition conditions, J. Energy Inst., 124, 102405 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1743967125004337
30. Ting Xu, Zhongxing Zhang, Zijing Wang, et al., Benzofuran-Based Covalent Organic Framework with Regular Fiber-Rod Structure for Efficient Photocatalytic H2o2 Production Under Visible Light Up to 800 Nm, SSRN (2025) https://papers.ssrn.com/sol3/papers.cfm?abstract_id=5404400
31. Zhaoyi Wu, Haoxuan He, Ziqiao Guo, et al., Fluorination Modification of Butene Carbonate in High-Voltage Lithium–Metal Batteries: Insights from Quantum Chemical Calculation and Molecular Dynamics Simulation, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c05499
32. Jie Jin, Ya-Nan Yang, Zheng-Hong Luo, Kinetic Study of Self-Condensing Vinyl Polymerization via ATRP: A Stochastic Model Coupled with Ab Initio Calculations, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.5c02375
33. James Deng, Asja A. Kroeger, Jiao Yu J. Wang, et al., Effect of Lewis Acids on Photoenolization/Diels–Alder Reactions, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c02767
34. Sijia Li, Yang Long, Jinbao Huang, et al., Theoretical and experimental research on degradation mechanism of acrylonitrile-butadiene-styrene copolymer (ABS), SSRN (2025) https://ssrn.com/abstract=5246482
35. Yuqiang Li, Jiaxin Sun, Shoulong Lin, Yong Chen, Unveiling pyrolysis mechanism of furfural: a theoretical and kinetic study, Biores. Technol., 442, 133747 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0960852425017146
36. Xiangyu Dong, Yu Lyu, Xuyang Zhang, et al., Impact of NO on soot oxidation under gasoline direct injection engines exhaust condition, Combust. Flame, 284, 114688 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0010218025007230
37. Zhigen Cun, Chenye Wang, Peng Xing, et al., Selective lithium extraction from spent LiNixCoyMnzO2 LIBs using environmentally friendly oxalic acid: the facilitating effect of self-activation roasting, J. Environ. Manag., 396, 128128 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301479725041040
38. Wei Ding, Xiaofeng Yuan, Ming Lu, Yuangang Xu, Balancing energy and stability: Synthesis, structure and performance of 3-nitro-1-(trinitromethyl)-1H-pyrazole-4-carboxylic acid and its energetic salts, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025035720
    
39. Y.X. Zhang, Q. Hong, X.J. Lin, et al., Revealing the electronic structure characteristics of ternary composite sorbent for thermochemical ammonia sorption heat storage, Chem. Eng. J., 322, 123109 (2026) https://www.sciencedirect.com/science/article/abs/pii/S000925092501930X
40. Avishek Ghatak, Snehasis Banerjee, Understanding the formation mechanism and structural aspects of anti-cancer drug platinum uracil blue by quantum chemical studies, RSC Adv., 15, 46914 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra08093b
    
41. Yan Tang, Jiaojiao Fang, Guixia Liu, et al., Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5c02519
42. Zhongxun Tian, Bin Li, Yue Shi, et al., Dehalogenation mechanism of organic polymers in composite solid waste catalyzed by endogenous transition metals, Polym. Degrad. Stab. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141391025006469
43. Weifan Wang, Qinghua Li, Ye Yuan, et al., Multiscale modeling of temperature-induced structural effects on facilitated CO2 transport, AIChE (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.70166
    
44. Xingyu Wang, Xiao Zhang, Peiyao Chen, Investigation of kinetic inhibition effectiveness and mechanisms of HCFO-1233xf as a new fire extinguishing agent, Combust. Flame, 284, 114663 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0010218025006984
45. Jingyu Ma, Yulin Mao, Ting Zhao, et al., Dearomative Spirocyclized Pillar[5]arenes: Multidimensional Stimuli-Responsive Chiroptical Switches Operable in both Solution and Solid States, CCS Chem., 2024, e202506868(2025) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.025.202506868
46. Yuqian Peng, Shanyu Han, Xiaobin Cao, et al., Theoretical evaluation of kinetic triple oxygen isotope fractionation during sulfite oxidation by atmospheric oxygen, Geochim. Cosmoch. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S001670372500643X
47. Runyu Zhou, Tao Gao, Hydrogen-driven symmetry breaking and reconstruction in α-U to 𝛼−UH3, Phys. Rev. B, 112, 184114 (2025) https://journals.aps.org/prb/abstract/10.1103/2fl9-dnpz
48. Qiantong Huang, Mengfan Niu, Keqiang Lai, et al., Study on the thermal oxidation mechanism of oleic acid based on density functional theory, J. Mol. Model., 31, 330 (2025) https://link.springer.com/article/10.1007/s00894-025-06559-6
49. Fanshuai Gao, Lijia Liu, Huayu Liu, et al., Synthesis of N,S-rich amorphous coordination polymers and the efficient CH3Hg+adsorption performance in water, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725119001
50. Yu Chen, Jiwei Wu, Zihao Li, et al., Discovery of Isopropanolamine Derivatives as Potential Antifungal Agrochemicals, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c02701
51. Chenyu Zhang, Xiaodong Du, Jiahao Liang, et al., Partition-Transformation Coupling Effect on Photolytic Detoxification of Polybrominated Diphenyl Ethers (PBDEs) Bonding with Polystyrene Microplastics: The Critical Role of Hydrogen Donor and Aryl on Mitigation of Polybrominated Dibenzofurans (PBDFs) Formation, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c02015
    
52. Shuai Zheng, Chencan Du, Jianjian Hu, et al., Atomic-level mechanism of RDX synthesis via direct urotropine nitration: DFT study and spectroscopic validation, Chem. Eng. Sci., 321, 123003 (2026) https://www.sciencedirect.com/science/article/abs/pii/S000925092501824X
53. Si-yu Zhong, Yu-nong Liu, Ya-jun Ding, Shi-ying Li, et al., Process hazard evaluation and exothermic mechanism study of nitrocellulose denitration, Thermochim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0040603125002588
54. Riya Sebastian, S. Gomathi, K. Karpagavalli, R. Suja, Mohammed Aljohani, et al., Quantum Computational, Spectroscopic, Topological, Molecular Docking, and Dynamics Studies of 2-Amino-3-Hydroxypyridine (2A3HP): A Potential Antimicrobial Agent, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202503136
55. Yourang Jiang, Xueyong Tang, Ailin Wang, et al., Shikonin-copper coordination nanoparticles for enhanced antibacterial and antibiofilm activity against Staphylococcus aureus, Sci. Rep., 15, 39617 (2025) https://www.nature.com/articles/s41598-025-23269-4
56. Hongyu Wen, Zhisheng Lai, Jinhui Wang, et al., Enabling the Identification of Dopamine Receptor Ligands from Complex Matrices Using a Cyclic Tetrapeptide, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c04692
57. Yingjie Huang, Yushun Zhou, Yulu Wang, et al., Environment-Responsive Self-Assembly and Coupled-Network Effect in Dynamic Replicating Nucleopeptide Networks, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202518297
58. Riina Kuwata, Takefumi Imanishi, Shota Hasegawa, et al., A Persistent Ni(0)–Pentalene Complex with High Fluxionality: Does Stronger Anti-aromaticity Promote Metal–Ligand Interactions? ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/690c1bc1113cc7cfff6e3c8b
59. Yongkang Cui, Xinyue Chen, Yilun Zhou, et al., Tuning carbon chain length and methyl group of triamine for high-efficiency CO2 biphasic solvents with enhanced oxidative stability, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625046283
60. Haoyu Cao, Zhipeng Liang, Yiyong Wang, et al., Macro-Micro-Mixed Galvanic Corrosion Behaviors of Pb Segregated Culture Relic Bronze, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c04147
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