Shermo：A general code for calculating molecular thermodynamic properties

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

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

Executable file: Shermo_2.6.zip (including executable files of Windows and Linux platforms with manual)

Source code (in Fortran): Shermo_2.6_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

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. Minhua Zhang, Yuzhe Sun, Lingtao Wang, et al., The microscopic mechanisms and essential factors governing regioselectivity in Rh-catalyzed hydroformylation of allyl acetate via DFT and microkinetic modeling, J. Catal.,450, 116307 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021951725003720
2. Haoxuan He, Rui Liu, Zhaoyi Wu, et al., Insight into the Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01888
3. Fabio Fusi, Simona Saponara, Gabriele Carullo, et al., The insulin-releasing agent quercetin-3-oleate stimulates CaV1.2 channels similarly to quercetin, though with a reduced vasorelaxant activity, Eur. J. Pharmacol. (2025) https://www.sciencedirect.com/science/article/pii/S0014299925006569
4. Zheng Hong Gao, Cunbao Deng, Yansheng Wang, Advanced chain-reaction modeling of coal autoxidation: Functional group mobility via quantum chemistry, Fuel, 403, 136158 (2026) https://www.sciencedirect.com/science/article/pii/S0016236125018836
5. Yixin Shen, ShangRu Chen, YouYing Chen, et al., Influence of anions on black carbon generation and formation mechanism of magnetic black carbon during coal combustion, Chemosphere, 385, 144546 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0045653525004904
6. Zhe Shi, Hua Wu, Shirong Zhang, et al., Feasibility of halogen-encapsulated B16N16 nanoclusters as anode materials for lithium-ion batteries by DFT, Comput. Theor. Chem., 1251, 115344 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002804
7. Weilong Kong, Heng Zhang, Yuxin Zhou, et al., Ultralow-Temperature Carboxylate Electrolyte for High-Voltage Lithium Metal Batteries, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c08517
8. Zhenyu Wang, Yongqi Pan, Ruobing Xin, et al., Highly Selective Photoreduction of Carbon Dioxide to Formaldehyde through Conjugation Effect Regulation in Nickel Clusters, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c01431
9. Jiabin Shen, Lin Li, Qing Pang, et al., Three-Component Strategy for the Synthesis of Alkyl Nitrile BCP Derivatives, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c01224
10. Shu-Fan Lv, Xiao-Qiang Li, Yi-Ran Du, et al., Construction of Metal–N2O2 Sites on Poly(ionic liquid) for Highly Efficient Electrocatalytic CO2 Reduction, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c06177
11. Guiyang Li, Jinxia Wang, Hongwei Xie, et al., Effect mechanism of H2O on the electrodes process: aluminum electrochemical dissolution to deposit aluminum foil collector in EmimCl-AlCl3 ionic liquid, J. Electroanal. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1572665725003595
12. Hu Fang, Zuowei Sun, Shaokun Tao, et al., RhI supramolecular assembly framework enables recyclable and thermal-stable catalysts for alkene functionalization, J. Catal. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021951725003501
13. Xiang-Ai Yuan, Xinru Zhang, Xian He, et al., Computational mechanistic insights into feeding sequence-controlled rhodium active catalysts for regio- and stereoselective hydrosilylation of terminal alkyne, Mol. Catal., 584, 115291 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125004808
14. Yang Long, Jinbao Huang, Liming Tai, et al., Investigation on the decomposition mechanism of tetrabromobisphenol A: Reaction with reactive free radicals and ozone molecules, J. Environ. Chem. Eng., 13, 117610 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725023061
15. Yunlong Zhu, Hongyuan Xi, Song Zhou, et al., Water-lean absorbent for onboard carbon capture system: Capture performance, reaction mechanism and energy optimization, Chem. Eng. J., 518, 164826 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725056621
16. Yongkang Lyu, He Xu, Hongxiu Yuan, et al., Intermolecular interaction mechanisms between dinitrophenol and water: a molecular dynamics and DFT study, Eur. Phys. J. Plus, 140, 531 (2025) https://link.springer.com/article/10.1140/epjp/s13360-025-06478-8
17. Santu Luo, Dingxin Liu, Wang Xi, et al., Mechanistic insights into air discharge mode transition: Revealing the indispensible roles of N2(𝑣) and N2O5, Phys. Rev. E, 111, 065205 (2025) https://journals.aps.org/pre/abstract/10.1103/PhysRevE.111.065205
18. Ranran Shi, Jianyong Mao, Jijun Ge, et al., Unraveling the Mechanism of Trimerization Reaction of Hexamethylene Diisocyanate: DFT Calculation and Experiments, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c01301
19. Xiaonan Wang, Min Yang, Xiaotong Guan, et al., Tactfully control over the ESIPT process and AIE behavior in the multifunctional fluorescent probe HPB by solvent concentration, J. Photochem. Photobiol. A, 469, 116567 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025003077
20. Bülent Dede, Güvenç Görgülü, Design, antibacterial activity, computational analysis and molecular modelling study of a novel diimine-dioxime ligand and its Cu(II) complex, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225011183
21. Fangfang Li, Xunchao Zhang, Lihua Kang, Theory Study on Catalytic Hydrogenation Transformation of CO2 to Formic Acid Over B, N, Si Doped Modified Holey Graphyne Supported Single Atom Fe, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202405503
22. Xiao Huang, Xing-jian Zhang, Feng-wei Gao, Zhong-min Su, Supramolecular Nanostructures of Boron–Nitrogen-Embedded Cycloparaphenylene Triradicals: Tuning Charge Transfer and Nonlinear Optical Properties, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01409
23. Fangjian Feng, Ziran Ju, Guobao Huang, et al., Chejuenolide D, an Anti-inflammatory 17-Membered Macrocyclic Polyketide from an iChip-Domesticated Marine Bacterium Hahella sp. NBU794, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6606796/v1
24. Basanta Singha, Partha Pratim Gogoi, Penlisola Longkumer, et al., A holistic computational exploration of AZD7762 as a potent selective modulator of LXRα, LXRβ and FXR: An underexplored pathway in cancer therapeutics, Comput. Biol. Med., 194, 110433 (2025) https://www.sciencedirect.com/science/article/abs/pii/S001048252500784X
25. Xianjun Yin, Kefan Zhang, Cui Xu, et al., Atomically Engineered Acridine Derivatives Serve as Metal-Free and Self-Sensitized Catalysts for Solar-Driven CO2 to Formic Acid with High-Efficiency and Near-Perfect Selectivity, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202508620
26. Weizhen Fan, Anfei Wang, Jian Cai, et al., Electrolyte salts for large-scale application of sodium-ion batteries: NaPF6 and emerging alternatives, J. Power Sources, 650, 237519 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0378775325013552
27. Zhonghua Hao, Wenna Ai, Neil Qiang Su, Unveiling the Delicate Balance of Polarity and Strain Effect in Determining the Site-Selective Intramolecular Hydrogen Atom Transfers, J. Phys. Chem. A (2025)https://pubs.acs.org/doi/10.1021/acs.jpca.5c00340
28. Xingzhu Tang, Chaofan Sun, Xin Tian, et al., Unveiling antioxidant and tyrosinase inhibitory activities of ESIPT-based flavonoids: DFT/TD-DFT calculations and molecular docking, J. Photochem. Photobiol. B, 268, 113190 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1011134425000934
29. Jihong Jiang, Yanchun Miao, Qianping Ran, et al., Highly activated pozzolanic materials to develop sustainable concrete: a new perspective from photoexcited nano-TiO2, Cement Concrete Comp., 162, 106149 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0958946525002318
30. Zhuwen Shao, Wenchun Jiang, Jingbin Zeng, et al., pH-dependent degradation mechanisms of tetracyclines by non-radical 1O2: A theoretical perspective based on DFT, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625023871
31. Kangwei Xu, Zhekai Xie, Xu Kang, Ruibo Wu, Probing intermediate folding patterns determined the carbon skeleton construction mechanism of cyathane diterpene, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01137j/
32. Fuquan Xie, Beibei Xu, Peng Chen, et al., Developing Dual-State Emission Berberine Derivatives as Theranostic Agents by Reducing Nonradiative Transition Pathways, J. Med. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5c00191
33. Yang-rui Cui, Jian-shuo Cheng, Yuan-gang Xu, Ming Lu, Nitropyrazole energetic compounds functionalized with dinitroethyl, trinitromethyl, or oxadiazolyl group: Synthesis, structure and energetic performance, Energ. Mater. Front. (2025) https://www.sciencedirect.com/science/article/pii/S2666647225000326
34. Fei Xue, Jun Zhang, Zhongcheng Ma, Zhonggang Wang, Polarity-Enhanced Covalent Organic Frameworks for Sacrificial-Agent-Free Synthesis of Hydrogen Peroxide under Visible Light Catalysis, ChemSusChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cssc.202500624
35. Yajie Meng, Jiawei Xu, Jian Hao, et al., Ligand-field-controlled catalysis: Enzymatic hydrolysis of N, N-dimethylformamide, Int. J. Biol. Macromol., 315, 144538 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025050901
36. Tingyu Lei, Bo Peng, Xingchen Liu, et al., Quantum mechanical nanoreactor simulations reveal PVC pyrolysis pathways, AIChE (2025) https://aiche.onlinelibrary.wiley.com/doi/full/10.1002/aic.18913
37. Chenkai Mu, Tianyu Li, Chengbo Zhan, et al., Harnessing Solvation Chemistry of Pentavalent Vanadium for Wide-temperature Range Vanadium Flow Batteries, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202508456
38. Hei Wun Kan, Xiao-Tian Li, Tong Zhu, et al., Invariant-Potential-Driven Molecular Dynamics Unravels Formose Reaction Kinetics, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/68230d67e561f77ed48be570
39. Dan Huang, Zhen Zhu, Derong Cao, Hanchu Huang, Aza-Michael Addition–Fragmentation Ring-Opening Polymerization, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c03181
40. Bo Hu, Wei Wei, Fengxia Liu, et al., A novel dual-functionalized ionic liquid biphasic absorbent with direct rich-phase regeneration and energy-saving properties was designed through experiments combined with quantum chemical calculations, Chem. Eng. J., 515, 163944 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725047795
41. Qi Zhang, Yan Ma, Yuqi Shao, et al., A Theoretical Study of Bimolecular Reaction Between SCI and Organic Acid in the Atmosphere, Preprints (2025) https://www.preprints.org/frontend/manuscript/19dc2d4bda3534e0db13e46b9325c3bc/download_pub
42. Zhenyu Lu, Determination of Burning Speed of Methane/Hydrogen/Air, Propane/Hydrogen/Air, Normal Decane/Air and Propylene/Carbon Dioxide/Air Mixtures, Dissertation of Northeastern University (2025) https://www.proquest.com/openview/6ee96f90b3409d04a37288d519b27e2c/1?cbl=18750&diss=y&pq-origsite=gscholar
43. Houliang Sun, Zaka Ullah, Ledi Chen, et al., Photo-Assisted Liquid Organic Cathode with Ultralow Resistance and High Diffusion Coefficient for Membrane-Free Aqueous Zinc-Ion Battery, Adv. Energy Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/aenm.202501115
44. Yongliang Ma, Yajun Zhou, Xinyu Jiang, et al., Multi-pathway inhibition of heterocyclic amines in braised chicken by carnosic acid: Combined experimental and DFT calculations, Food Chem., 487, 144752 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625020035
45. Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Evans–Polanyi-like Formulations for Rapidly Predicting Key Depolymerization Barriers in Xylopyranoses: Toward the Faster Development of Kinetic Models for Hemicellulose Pyrolysis, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpca.5c00675
46. Fengting Hao, Zhaochun Liu, Pengcheng Huang, et al., Shape-selective zeolite catalysis for the tandem reaction of aromatic alcohol dehydration isomerization to internal alkene, J. Catal. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021951725002866
47. Jinling Li, Zhiyan Zhou, Fangjian Feng, et al., Three New α-Pyrone Derivatives with Antiepileptic Activity from the Marine Actinomycete Nocardiopsis sp. NBUDK19, Marine Biotechnol., 27, 85 (2025) https://link.springer.com/article/10.1007/s10126-025-10462-9
48. Zhao-qun Gao, Shuo-zhen Hu, Qing-gang Zhou, et al., Enhancement of formic acid electro-oxidation efficiency via spontaneous polarization electric field by ferroelectric tourmaline on platinum surface, Chem. Eng. J., 515, 163609 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725044432
49. Shi Cheng, Tian Chen, Jiaxi Xu, Mechanistic Insights on the Annulation of Difluorocarbene and Enaminones, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00598
50. Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Towards the faster development of kinetic models for hemicellulose pyrolysis: An Evans-Polanyi-type approach, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6818cdeee561f77ed4241811
51. Enhui Jiang, Daisong Chen, Zhuoliang Ying, et al., Zero- to One-Dimensional Transformation in a Highly Porous Metal–Organic Framework to Enhance Physicochemical Properties, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/full/10.1021/jacs.5c03967
52. Zengsheng Yin, Yuxuan He, Guo Wei, et al., Exo-selective Intramolecular (4+3) Cycloadditions to trans-Fused Perhydroazulenes: An Asymmetric Formal Synthesis of (−)-Pseudolaric acid B, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6811054a50018ac7c5b0879f
53. Huanhuan Wang, Chuangchuang Cao, Shu Zheng, Ran Sui, Theoretical Investigation on the Reaction Mechanism of Two Branched Aldehydes with Hydrogen Atoms: 2- and 3-Methyl-1-Butanal, Combust. Sci. Technol. (2025) https://www.tandfonline.com/doi/abs/10.1080/00102202.2025.2500503
54. Peng Xiaogai, Hu Zhubin, Sun Haitao, et al., Theoretical Study on Dihydrogen Bond Interaction Dominated Dodecaborate-Solvent Molecular Clusters, Acta Chim. Sinica (2025) https://doi.org/10.6023/A25020041
55. Minghao Jin, Huan Liu, Zhi He, Hong Yao, Intensified Enrichment and Leaching Strategy of Phosphorus in Sewage Sludge via Species-Targeted Conversion, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c13182
56. Jiaqiang Wang, Dexin Liu, Jie Yuan, et al., Experiment and mechanism of CO2 capture by low-energy functional ionic liquid phase change absorbent: phase change breaks low viscosity-high load limit, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725035727
57. Mamta Pal, Raj Shukla, Anushree Maurya, et al., In silico insights into dual COX inhibition by fluoro-substituted indole derivative using DFT, molecular docking, and MD simulation studies, J. Chin. Chem. Soc. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.70020
58. Peng Jiang, Yu-Meng Luo, Xin-Yuan Li, et al., Discovery of undescribed schinortriterpenoids from Schisandra chinensis by molecular networking and their neuroprotective effects, Phytochem., 237, 114524 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0031942225001475
59. Kaixuan Feng, Ruixiang Lin, Yuyan Hu, et al., Mechanism of N2O reduction by H2 on alkali metal-activated char at low temperatures, Appl. Surf. Sci., 702, 163387 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225011018
60. Guo-Wei Guan, Su-Tao Zheng, Li-Ping Zhang, et al., Incorporating atomic-level center into porphyrin-based COF for photocatalytic H2 evolution, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725039610
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