Shermo：A general code for calculating molecular thermodynamic properties

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Latest version：2.6.2 (First release: 2026-May-19)

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_2.6.2.pdf. Many examples and introduction of background knowledge of thermochemistry calculation can also be found in the manual.

Executable file: Shermo_2.6.2.zip (including executable files of Windows and Linux platforms with manual)

Source code (in Fortran): Shermo_2.6.2_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

2026-May-19: Version 2.6.2. Fixed a bug: When "opt=calcall" is used in conjunction with "freq" in Gaussian, Shermo will incorrectly load frequencies printed by both subtasks, and thus number of loaded frequencies is doubled.

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. Jiyuan Xu, Yuxin Gao, Yanfeng Jiang, et al., An eco-friendly starch-based film with long-term antibacterial activity modified by polydimethylsiloxane based antimicrobial peptide mimetics for food preservation, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726057566
2. Xuefeng Liu, Xianhui Chen, Haitao Wang, Lin Yang, Shock tube oxidation and kinetic modeling of sulfur mustard under varying oxygen equivalence ratios, Combust. Flame, 291, 115118 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0010218026003548
3. Shiyu He, Guolin Cao, Jinfeng Nie, et al., Essential role of self-interaction correction in single-atom catalysis: From electronic structure to activity predictions, Phys. Rev. B, 113, 235413 (2026) https://journals.aps.org/prb/abstract/10.1103/rw72-9bm7
4. Yarui Wei, Zhenhe Su, Xiaomeng Liu, et al., Fungal fusaric acid triggers a conserved siderophore-based defense strategy in Bacillus velezensis, J. Integr. Agric. (2026) https://www.sciencedirect.com/science/article/pii/S209531192600256X
5. Chengyin Fu, Nicolas Rospars, Qi Zhang, et al., Initiator-Driven In Situ Formation of Gradient Polymer Electrolytes for High-Performance Lithium Metal Batteries, ACS Appl. Mater. Interfaces (2026) https://pubs.acs.org/doi/abs/10.1021/acsami.6c06067
6. Wenxue Chen, Jie Xiao, Zhen Wang, et al., Bifunctional iridium vanadium alloy synergistic carbon-based electrocatalyst for efficient pH-universal overall water splitting, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726056196
7. Changqing Yang, Li He, Jiajie Xu, et al., Lotus-Root-Inspired Moisture-Electric Generators for Wide-Range Humidity-Temperature Energy Harvesting and Self-Powered Motion Sensing, Adv. Funct. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.76309
8. Jiahao Zhu, Peiyan Li, Zixiang Li, et al., A theoretical study on the cyanation strategy for modulating borate performance in the design of electrolytes for high-voltage lithium-ion and lithium metal batteries, J. Mater. Chem. A (2026) https://pubs.rsc.org/en/content/articlelanding/2026/ta/d6ta00024j/
9. Yuan Tian, Jiaoyan Zhao, Junyang Liu, et al., Experimental and theoretical insights into selective oxidation of methacrolein to methacrylic acid on phosphomolybdic heteropolyacid, Chem. Eng. Sci. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0009250926011085
10. Yan Zhu, Jiayue Wang, Xiaming Kong, et al., Investigations on the oxidation/hydrolysis/alcoholysis mechanism of 1,2-bis(2,4,6-tribromophenoxy)ethane using density functional theory method, J. Ind. Chem. Soc., 103, 102751 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0019452226003547
11. Yue Wang, Zhengwen Li, Ming Zhang, Berta Cillero-Pastor, Systematic identification of dominant quercetin conformers with radical-scavenging properties, Comput. Theor. Chem., 1263, 115914 (2026) https://www.sciencedirect.com/science/article/pii/S2210271X26002586
    
12. Zhiyuan Zhang, Xiurui Cui, Shujun Yin, et al., Aromatic Nitrogen-Mediated Enhanced Mineralization of Dissolved Black Carbon through Microbial Dissimilatory Iron Reduction, Environ. Sci. Technol. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c18731
13. Hongxian Li, Minghui Tang, Qi Liu, et al., Biochar-promoted dual-functional material for efficient CO2 capture and in-situ methanation, Chem. Eng. J. (2026) https://www.sciencedirect.com/science/article/abs/pii/S1385894726055440
14. Wen-Zheng Fu, Zhu Zhuo, Zi-Ang Nan, et al., Sol-gel interconvertible 62-component dodecahedra assembled via amide-π–assisted anion-coordination nanoarchitectonics, Sci. Adv. (2026) https://www.science.org/doi/full/10.1126/sciadv.aec5613
15. Yuan Gao, Xinyue Liu, Sihong Wang, Wei Hu, Structure Elucidation of cis- and trans-1,2,4-Oxadiazol Derivatives, Chin. J. Mag. Res. (2026) http://magres.apm.ac.cn/CN/abstract/abstract2830.shtml
16. Xuefeng Liu, Lin Yang, Xin Gao, et al., Pyrolysis and kinetic modeling of 2-chloroethyl ethyl sulfide: Validation and comparative analysis of sulfur mustard pyrolysis pathways, Fuel, 427, 140035 (2027) https://www.sciencedirect.com/science/article/abs/pii/S0016236126017898
17. An Ning, Lizhuo Mao, Bin Zhao, Marine upper-tropospheric rapid particle formation dominated by methanesulfonic acid, PNAS, 123, e2606521123 (2026) https://www.pnas.org/doi/abs/10.1073/pnas.2606521123
18. Shuxuan Tang, Haitao Liu, Zhuang Zhuang, et al., Investigations on the Multicentered Active Sites of Ziegler–Natta Polypropylene Catalysts through Multi-Models of the MgCl2 Support, ACS Omega (2026) https://pubs.acs.org/doi/full/10.1021/acsomega.6c01874
19. Lu Shi, Jing Liu, Xiaomin Kang, Zhiliang Liu, Controlling Lewis Acid Effect in the Pores of Metal–Organic Framework Host for Promoting Lithium-Ion Conduction, Inorg. Chem. (2026) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6c01033
20. Yingpeng Gu, Yue Sun, Development of novel polyacrylate-based adsorbents for precise fluoride removal: role of polar skeleton and chelating groups, J. Coll. Interf. Sci., 722, 140799 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0021979726009768
21. Weiran Wu, Zhenhua Cao, Aoze Huai, et al., Potential-controlled electrocatalytic glycerol reforming over nickel-based conductive metal–organic framework for switchable formate and oxalate production, Appl. Surf. Sci., 743, 167314 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0169433226015187
22. Haiyu Chen, Yanming Wang, Suen Hou, et al., Unveiling Acidity–Dependent Delignification in Choline Chloride–Derived DESs: Efficiency, Mechanism, and Lignin Structural Evolution, ACS Sustainable Chem. Eng. (2026) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.6c03309
23. He Li, Xiansong Shi, Wen-Hua Li, et al., Covalent Organic Frameworks with Deep Eutectic Linkages for Low-Concentration Carbon Capture, J. Am. Chem. Soc. (2026) https://pubs.acs.org/doi/abs/10.1021/jacs.6c03472
24. Qiaoqiao Shao, Wenjin Cao, Harald Knorke, et al., Unwrapping the Dodecaborane Core: Structure, Electronic Properties, and Chemical Reactivity Across the Complete [B12In]− Series (n = 11–1), J. Am. Chem. Soc. (2026) https://pubs.acs.org/doi/full/10.1021/jacs.6c04725
25. Xian Yang, Hang Yin, Lizhen Song, et al., Unraveling the solvent effect on the photoisomerization of NIR Photoswitch Peri-Anthracenethioindigo, Dyes Pigments, 253, 113874 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0143720826003268
26. Tianyan Chen, Shenglong An, Zhiyun Zhang, Xin Jin, From Dynamic Chirality to Stable Enantiomers: Conformational Locking via Synergistic Methylation and Macrocyclization, ChemPlusChem, 91, e70180 (2026) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.70180
    
27. Xin Li, Kaimin Huang, Haoran Xin, et al., Integrated bipolar membrane electrolyzer and electrodialyzer for efficient hydrogen peroxide production, Sep. Purif. Technol., 401, 138538 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1383586626018046
28. Xianjun Yin, Jingjie Hu, Heng Wu, et al., Metal-Free Photocatalytic CO2 Reduction to Formate Driven by Visible Light via a Consecutive Photoinduced Electron Transfer Mechanism, Angew. Chem. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.1083625
29. Han Zhang, Jiahao Li, Shan Ji, et al., Pyrazine induced synergetic amelioration of Li2Sx shuttling and improvement of lithium-sulfur battery performance, J. Energy Storage, 169, 122716 (2026) https://www.sciencedirect.com/science/article/abs/pii/S2352152X26023807
30. Hong Zhang, Bo Peng, Simin Yuan, et al., Geometric structure and electronic properties of phloroglucinol and its isomers, Lett. Drug Des. Discover. (2026) https://www.sciencedirect.com/science/article/pii/S1570180826001405
    
31. Zhe Shi, Hua Wu, Shirong Zhang, et al., Which of the 12 X16Y16 Nanocages Could be High-Voltage Anodes for Li/Na-ion Batteries? A DFT Screening, J. Elect. Mater. (2026) https://link.springer.com/article/10.1007/s11664-026-12911-0
32. Lin-lin Zhou, Xiao Huang, Hao-ran Qiu, et al., Precise construction of nitrogen-containing nanohoop isomers: metal-induced modulation of nonlinear optical properties, Spectrochim. Acta A, 361, 128083 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1386142526006542
33. Shaoxu Shi, Jinquan Wang, Kaikai Wu, et al., A computational investigation of SO2–NH3 interactions during coal-biomass co-firing, Fuel, 427, 139926 (2027) https://www.sciencedirect.com/science/article/abs/pii/S0016236126016807
34. Zhaoyu Ma, Jilong Fan, Chenguang Zhu, et al., Deep Dehydrated Layered Vermiculite Membrane for Selective Lithium Separation, Angew. Chem. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.9661914
35. Hui Zhang, Yingshuang Zhang, Dezhi Cao, et al., Coupling Microwave Treatment and NaClO Oxidation for Excellent Compatibility of Crumb Rubber and Asphalt: Methods and Mechanism, Ind. Eng. Chem. Res. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.6c00536
36. Yongfeng Liu, Yuanchao Shao, Chenxi Li, et al., Asymptotic Analysis on Diesel Surrogate Fuel Combustion Mechanism Under CO2/O2 Atmosphere Based on Quantum Chemical, Int. J. Chem. Kin. (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.70086
37. Wenlong Huang, Shanqin Chen, Yulong Jin, et al., Scandium-Catalyzed Sequence-Regulated Terpolymerization of Ethylene and Anisylpropylenes toward Self-Healing Elastomers: A Combined Experimental and DFT Study, Macromolecules (2026) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.6c00220
38. Jibiao Xie, Jundie Chen, Alexander A. Konnov, Understanding the formation of nitrogen-containing products in pyrrole pyrolysis, Combust. Flame, 289, 115037 (2026) https://www.sciencedirect.com/science/article/pii/S0010218026002737
39. Ashakiran Maibam, Bhagatram Meena, Mahroosa Qurashi, et al., Engineering Charge Separation in the S-TiO2/BiSbS3/ZnS Heterostructure for Efficient Photoelectrochemical Water Splitting with Visible Light, ACS Appl. Energy Mater. (2026) https://pubs.acs.org/doi/full/10.1021/acsaem.6c00135
40. Qixuan Du, Fang Li, Yang Li, et al., Investigating the Impact of Hydrogen Transfer on Thermal Decomposition Behavior and Products of Tetrazole Energetic Compounds, Case Studies in Thermal Engineering (2026) https://www.sciencedirect.com/science/article/pii/S2214157X26005095
41. Chenhui Wang, WanYing Huang, Liang Pu, et al., Intermolecular Interactions of Linear Alkane (N ≤ 18) Dimers: A High Accuracy Theoretical Study, ACS Omega (2026) https://pubs.acs.org/doi/full/10.1021/acsomega.5c11053
42. Feng Xie, Xuehua Shen, Han Lin, et al., Substitution-position control for low-energy CO2 capture: Mechanistic insights into chemisorption speciation in methyl-substituted piperazine derivatives, Sep. Purif. Technol., 399, 138317 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1383586626015832
    
43. DaYong Liu, JiangTao Han, MingXia Tang, et al., Experimental and theoretical studies on the vibrational spectra and active sites of novel multisubstituted spirocycle isoindolinone-chromene hybrid derivatives, Results Chem., 18, 102744 (2025) https://doi.org/10.1016/j.rechem.2025.102744
44. Zhenguo Zhang, Qi Zhang, Wen Li, et al., Thin membranes with Cu-ion crosslinking for high temperature polymer electrolyte membrane fuel cells, Nat. Energy (2026) https://www.nature.com/articles/s41560-026-02049-y
45. Yuhao Yan, Rongchen Shen, Bin Qi, et al., Electron-Deficient Single-Molecule-Junction Sites in COFs Enable H2O2 Photosynthesis via Precision Charge Delivery and Oxygen Adsorption, Adv. Mater. (2026) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.73233
46. Jia-Jia Ma, Meng-Ru Jia, Ling-Ya Peng, et al., Intersystem Crossing Enables Photoredox Oxidation of Alkanes by a Cu(II) Complex: Insights from MS-CASPT2 and DFT Calculations, ACS Catal. (2026) https://pubs.acs.org/doi/abs/10.1021/acscatal.6c00655
47. Daniela Anacleto de Melo, Lisandra Paulino dos Santos, Beatriz Fernandes, et al., Inclusion complexes of cannabinoids with cyclodextrins: Theoretical methods to evaluate and discuss drug repurposing, ChemRxiv (2026) https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15002545/v1
48. Xiaofan Shi, Qiong Peng, Taiming Bai, et al., Mechanisms of cobalt-catalyzed asymmetric hydrogenation of multi-substituted α,β-unsaturated carboxylic acids, J. Catal. (2026) https://www.sciencedirect.com/science/article/abs/pii/S002195172600254X
49. Yafei Li, Motoaki Kawase, Density Functional Theory Study on Gas Reactions of Trimethylaluminum and Hydrogen for Aluminum Layer Growth, Cryst. Growth Des. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00307
50. Leyuan Ji, Yingge Wang, Xiaopeng Li, et al., Decoding Tetrachlorantraniliprole Fate in Agricultural Soils: Mechanistic Insight into Major Imide-Type Metabolites and Their Enhanced Aquatic Risk, J. Hazard. Mater. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0304389426011921
51. Chenyu Ge, Changwei Hu, The De-Shielding Effect of Water-Cyclohexane Biphasic Cosolvent on Hemicellulose Fractionation of Biomass, Int. J. Quantum Chem., 126, e70194 (2026) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70194
52. Mengting Li, Yongrui Wang, Yibin Luo, Xingtian Shu, et al., An efficient and green approach for synthesis of dodecanone oxime from the zeolite-catalyzed indirect transoximation reaction, Chem. Eng. J.: Green Sust. (2026) https://www.sciencedirect.com/science/article/pii/S3051003126000467
53. Jinxia Li, Kai Li, Shuanglin Qu, Unraveling the Mechanism of Pd-Catalyzed Hydrocyanation of Methylenecyclopropane or Cyclopropene with Me₂C(OH)CN: A DFT Study, New J. Chem. (2026) https://pubs.rsc.org/en/content/articlehtml/2026/nj/d6nj00814c
54. Yaoxiao Zhao, Chenhui Wei, Kun Yuan, et al., Synergistic effects of intrinsic aromaticity and Li-driven charge transfer on the enhanced second-order nonlinear optical response of [12]cycloparaphenylene, Chem. Phys. (2026) https://www.sciencedirect.com/science/article/abs/pii/S0301010426001606
55. Kaili Lyu, Nuo Chen, Yaxing Dong, Wencai Peng, A DFT study on the selective adsorption of CO from water-gas shift reaction tail gas by 3d transition metal porphyrins, New J. Chem. (2026) https://pubs.rsc.org/en/content/articlelanding/2026/nj/d6nj00743k/
    
56. Zhao-Lin Zenga, Yan Donga, Hui Luo, et al., Catalytic Nitrilation of Methyl Salicylate with NH3 over TiO2: Mechanistic Insights into Surface Microstructure and Reduction, SSRN (2026) https://papers.ssrn.com/sol3/papers.cfm?abstract_id=6136621
57. Dongfeng Huang, Haili Hou, Computational Studies on the Intramolecular Cyclization on 1-Aza-2-azoniaallene Salts: C–N Bond Formation via the Nitrogen Rebound Mechanism, J. Org. Chem. (2026) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c03083
58. Xinran Wang, Jin Hu, Yifan Zhang, et al., Exopolysaccharide-rosmarinic acid complex as a phosphate replacer: dual improvement of oxidative stability and gel properties in myofibrillar proteins, Food Chem. X (2026) https://www.sciencedirect.com/science/article/pii/S2590157526004335
59. Jiaqiang Wang, Dexin Liu, Erkun Dong, et al., Low-energy ionic liquid biphasic solvents for CO2 capture: New insights on anion regulated solvated shell and delayed phase change, J. Clean. Prod., 560, 148339 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0959652626008802
    
60. 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
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