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. Xiao-Mei Ma, Shen Li, Hui-Long Wei, Zheng-Hong Luo, Study on the Condensation of 2-((4-Aminophenyl)sulfonyl)ethyl Hydrogen Sulfate with Alendronic Acid: Mechanism, Kinetics, and Reactor Modeling, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c02015
2. Yutong Wang, Mingxuan Zhu, Guozhu Liu, et al., Initial pyrolysis of perhydroacenaphthene conformers: A multi-scale simulation and experimental analysis, J. Anal. Appl. Pyrolysis, 181, 106627 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024002821
3. Ren-Zhong Li, Yuan-Yi Li, Liang Lu, et al., Stabilizing the zwitterionic form of cysteine under the cooperation of cation (Li+)-anion (I−) and water, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424003968
4. Wang Fengxiao, Jia Jinzhang, Zhao Tenglong, Suppression performance and mechanism of ultrafine palygorskite powder on methane explosion in a pipeline network, Fuel, 373, 132217 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124013656
5. Weifeng Xu, Guiying Pan, Jinbao Huang, et al., Pyrolysis mechanistic study on sulfated polysaccharide from marine algal biomass with density functional theory method, Ind. Crops Prod., 219, 119103 (2024) https://www.sciencedirect.com/science/article/pii/S092666902401080X
6. Zhiyuan Zhang, Xiurui Cui, Xiaolei Qu, et al., Revealing Molecular Structures of Nitrogen-Containing Compounds in Dissolved Black Carbon Using Ultrahigh-Resolution Mass Spectrometry Combined with Thermodynamic Calculations, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c01829
7. Bailey Hanson, Madelyn Smith, Pengfei Li, Accuracy of Discrete-Continuum Solvation Model for Cations-A Benchmark Study, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/6670952801103d79c56be287
8. Jun Ma, Zhi Shen, Guoxuan Li, et al., Amide solvents for extraction and separation of 1-hexene from n-heptane: Effect of the amount of methyl groups, Fuel, 372, 132134 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124012821
9. Kun Zhang, Zhenwei Wu, Zheng Yang, et al., Mn single atoms coordinated with N and O and embedded in activated carbon for supercapacitor and oxygen evolution reaction applications, J. Energy Storage, 94, 112395 (2024) https://www.sciencedirect.com/science/article/pii/S2352152X24019819
10. Yu Jiang, Si-Chao Liu, Li-Ping Zhang, et al., Immobilization of Nickel- and Cobalt-Based Complexes in NH2-UiO-66 for Efficient CO2 Photoreduction, Chem. Eng. J., 494, 153100 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724045881
11. Wei Chen, Karolina A. Tarach, Kinga G´ora-Marek, Anmin Zheng, Confinement driving mechanism of surface methoxy species formation in mordenite zeolite: An interplay of different molecular factors, Appl. Catal. B, 357, 124306 (2024) https://www.sciencedirect.com/science/article/pii/S0926337324006209
12. Guo-Wei Guan, Su-Tao Zheng, Shuang Ni, et al., Cobalt-based Polymerized Porphyrinic Network for Visible-light-driven CO2 Reduction, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c04487
13. Xingang Qi, Xujun Li, Yong Huang, et al., Combining experiment and theory to study the mechanism of lignin supercritical water gasification, Renewable Energy (2024) https://www.sciencedirect.com/science/article/pii/S0960148124008541
14. Qingxia Duan, Yunpeng Wang, Xiaoli Zhang, et al., Visualization of Acrolein Upregulation during Ferroptosis by a Ratiometric Fluorescent Probe, Anal. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c01690
15. Nan Li, Xinbo Yang, Xiuyuan Li, et al., Enhancing the detonation performance of azobis-triazole energetic derivatives via inducing the N-oxide groups, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00183d/
16. Tiancheng Xiang, Hongyan Si, Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies, Theor. Chem. Acc., 143, 49 (2024) https://link.springer.com/article/10.1007/s00214-024-03126-9
17. Fangfang Li, Xunchao Zhang, Lihua Kang, Theory study on catalytic hydrogenation of CO2 to formic acid over Si, N-doped modified graphene quantum dots supported single atom Fe, Int. J. Quantum Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27425
18. Sheng Yuan, Ying Wan, Li Wang, et al., Molecular mechanism of elemental sulfur dissolution in H2S under stratal conditions, RSC Adv. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra01764a
19. Yawei Song, Sheng Su, Zheng Zhao, et al., Effects of inorganic sodium on the soot generation of coal particle: Insights with PLIF and DFT calculation, Fuel, 371, 132012 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124011608
20. Yue Qin, Qing Zhang, Wen-Yu Zou, et al., Two Polymorphs of a New AIEgen from Transition-metal-free Cross-coupling Reactions: A Combined Experimental and Crystal Structure Prediction Study, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024012766
21. Yuxuan Zhang, Yushu Jiang, Guisheng Li, et al., Reaction mechanism and kinetics of kerogen dehydrogenation and cyclization investigated by density functional theory, Fuel, 371, 131972 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124011207
22. Xiaolong Wu, Yejuan Xue, Zezhuo Li, et al., Molecular design of highly Li-ion conductive cathode-electrolyte interface enabling excellent rate performance for lithium-ion batteries, Chem. Eng. J., 493, 152512 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724039998
23. Junxing Han, Chenhao Gong, Can He, et al., Functionalized melamine-based Dendron-OMS hybrids as highly-efficient catalysts for the nitroaldol (Henry) reaction, J. Catal. (2024) https://www.sciencedirect.com/science/article/pii/S0021951724002793
24. Jun Zhang, Liangliang Gao, Huiting Lin, et al., Discovery of Antibacterial Compounds against Xanthomonas citri subsp. citri from a Marine Fungus Aspergillus terreus SCSIO 41202 and the Mode of Action, J. Agric. Food Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c02769
25. Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Theoretical insight into NO formation and reduction at biochar N-sites: Influence of different oxygen-containing functional groups, J. Environ. Chem. Eng., 12, 113147 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724012776
26. Xinling Zhong, Weixin Kong, Zhiyuan Dong, et al., A novel ILs biphasic absorbent with low regeneration energy consumption for CO2 capture: Screening of phase separation regulators and mechanism study, Chem. Eng. J., 493, 152454 (2024) https://www.sciencedirect.com/science/article/pii/S138589472403941X
27. Binchen Wang, Shaohua Dou, Shang Wang, et al., Molecular mechanism of saturated aldehyde oxidation: A DFT insight into volatiles forming from decanal thermal oxidation, Food Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0308814624014018
28. Shujun Sun, Jun Zhang, Changdong Sheng, Hui Zhong, Theoretical and experimental studies of NO removal in alkaline H2O2 system, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624017313
29. Zhou Lu, Lorenzo Luciani, Shan Li, et al., A Broadened Class of Donor-Acceptor Stacked Macrometallacyclic Adducts of Different Coinage Metals, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202401576
30. De-Guang Liu, Jia-Wang Wang, Xi Lu, Yao Fu, Entropy Effects in Temperature-Regulated Nickel-Catalyzed Regiodivergent Alkene Hydroalkylation, Org. Chem. Front. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/qo/d4qo00486h/
31. Tian Lu, Theoretical Prediction and Comprehensive Characterization of an all-Nitrogenatomic Ring, Cyclo[18]Nitrogen (N18), ChemPhysChem (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400377
32. Yajie Zhang, Feng Han, Lei Wang, et al., Influence of the adsorption effect of graphene quantum dot on the photophysical properties and multiple antioxidant processes of gallic acid, Chem. Phys. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S0009261424002628
33. Xiaokun Chen, Senhua Chen, Heng Guo, et al., Bioactive Alkaloids from the Mangrove-Derived Fungus Nigrospora oryzae SYSU-MS0024, Mar. Drugs, 22, 214 (2024) https://doi.org/10.3390/md22050214
34. Yahui Xu, Binxu Lan, Yin Cheng, et al., Self-adhesive polyzwitterionic hydrogel electrolytes for long-life flexible zinc-ion batteries, J. Mater. Chem. A (2024) https://pubs.rsc.org/en/content/articlelanding/2024/ta/d4ta01125b/
35. Hao Lin, Zhang Yan, Yucan Liu, et al., Degradation of quinolone antibiotics by freeze activated periodate: effect of the number of fluorine substituents and DFT calculations, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724011102
36. Shiwei Yu, Houliang Sun, Zaka Ullah, et al., Photo-Assisted Bifunctional Cathodes with Lower Energy Gap and Broadened Light Absorbing Region for Lithium-Ion Batteries – Extended Conjugation Through Customization, Adv. Funct. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202403295
37. Yongsheng Tian, Xingheng Sun, Wei Jin, et al., Controllable synthesis of naphthalene-derived isotropic pitch with linear molecular structure via Blanc chloromethylation–dechlorination reaction, J. Anal. Appl. Pyrolysis, 180, 106526 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024001815
38. Hongyan Mu, Min Yang, Siqi Wang, et al., Concerning for the solvent-polarity-dependent conformational equilibrium and ESIPT mechanism in Pz3HC system: A novel insight, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S138614252400578X
39. Yongsheng Tian, Xingheng Sun, Wei Jin, et al., Controllable synthesis of naphthalene-derived isotropic pitch with linear molecular structure via Blanc chloromethylation–dechlorination reaction, J. Anal. Appl. Pyrolysis, 180, 106526 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024001815
40. Jiaming Mao, Yuhui Ci, Jia Liu, et al., Experimental and theoretical investigation of an ionic liquid-based biphasic solvent for post-combustion CO2 Capture: Breaking through the “Trade-off” effect of viscosity and loading, Chem. Eng. J., 491, 151991 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724034788
41. Tong Hao, Lihong Wei, Jinyuan Jiang, et al., Microscopic Mechanism for Further NO Heterogeneous Reduction by Potassium-Doped Biochar: A DFT Study, J. Phys. Chem. A, 128, 3370 (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c08398
42. Yongxin Ma, Minghao Huang, Yejuan Xue, et al., A Fully Methylated Cyclic Ether Solvent Enables Graphite Anode Cycling at Low Temperatures, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c03149
43. Luzhen Xie, Songbo Xiong, Lujie Ying, et al., High switching characteristics and sensing-performance improvement of two-dimensional MN4 (M = Be, Mg, Ga) monolayer based nanodevices, Comput. Theor. Chem., 1236, 114610 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X2400149X
44. Xing Gao, Tao Shi, Lei Zu, et al., Highly Stable Polyaniline-Based Cathode Material Enabled by Phosphorene for Zinc-Ion Batteries with Superior Specific Capacity and Cycle Life, ACS Appl. Mater. Interfaces (2024) https://pubs.acs.org/doi/abs/10.1021/acsami.4c03880
45. Jingjing Yao, Shidong Zhang, Zhi Chen Yan, et al., Effect of protonation and deprotonation on oxygen-containing groups functionalized graphene for boron adsorption removal, Desalination, 583, 117692 (2024) https://www.sciencedirect.com/science/article/pii/S001191642400403X
46. Lei Shi, Ni Zhang, Zuqian Xue, Gen Luo, Mechanistic Insights into Rare-Earth-Catalyzed Alternating Copolymerization through C–H Polyaddition of Functionalized Organic Compounds to Unconjugated Dienes, Inorg. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c00097
47. Yue Xin, Xinrui Yang, Chenxi Wan, et al., Confinement effects of mandrel degradation in ICF target fabrication, J. Chem. Phys., 160, 164702 (2024) https://pubs.aip.org/aip/jcp/article/160/16/164702/3284343
48. Yajun Zhou, Yongliang Ma, Zhiyuan Ma, et al., Theoretical exploration of the phenolic compounds’ inhibition mechanism of heterocyclic aromatic amines in roasted beef patties by density functional theory, Food Res. Int., 186, 114394 (2024) https://www.sciencedirect.com/science/article/pii/S0963996924004642
49. Yang Zhou, Xuemin Cui, Yanting Yang, Zhi-Zhong Xie, A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC: Understanding the Influential Factors on Catalyst Conversion, Stability, and Reactivity, Organometallics (2024) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00027
50. Suqiu Jiang, Hanchu Huang, Oxygen-initiated radical ring-opening polymerization of macrocyclic allylic sulfides under ambient conditions, Polymer, 303, 127106 (2024) https://www.sciencedirect.com/science/article/pii/S0032386124004427
51. Wei Yu, Xijie Ban, Chao Liu, et al., Experimental and theoretical study on the thermal stability and pyrolysis mechanism of octamethyltrisiloxane (MDM) with lubricating oil, J. Anal. Appl. Pyrol., 179, 106521 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024001761
52. Yulin Mao, Jingyu Ma, Jiecheng Ji, et al., Crown aldoxime ethers: their synthesis, structure, acid-catalyzed/photo-induced isomerization and adjustable guest binding, Chin. Chem. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S1001841724004467
53. Shu-Meng Hao, Jianxun Zhu, Shuang He, et al., Water-in-polymer electrolyte with a wide electrochemical window and recyclability, Nature Sust. (2024) https://www.nature.com/articles/s41893-024-01327-5
54. Yiming Zhao, Yongchun Zhang, Qi Liu, et al., The co-promoting mechanism of EMEA/DEEA/PZ ternary water-lean solvent on CO2 capture- a study based on 13C-qNMR and DFT calculations, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624012073
55. Zhuwen Shao, Wenchun Jiang, Yingzheng Meng, et al., Degradation performance and mechanisms of tetracycline by 3D anode-driven electrocatalysis synergized anchored Co3O4 nanoneedles activated peroxymonosulfate, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624011717
56. Suja. R , A. Rathika, V.S. Jeba Reeda, A.Arun Kumar, P. Divya, Synthesis, Spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis(8-hydroxy quinoline) salicylate salicylic acid, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024007518
57. Tian-Ming Lv, Rui Guo, Bo-Han Ya, et al., Structurally diverse 1,2-diarylpropanes from the fruit of Crataegus pinnatifida and the investigation on their mirror-image ECD spectra with the same absolute configurations, Phytochem. (2024) https://www.sciencedirect.com/science/article/pii/S0031942224001043
58. Tianyu Yang, Xiaoyan Qian, Jinyu Dai, et al., Combustion performance of aluminum modified boron nanoparticles coated with silane coupling agent, Combust. Flame, 264, 113442 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024001512
59. Leandro Ayarde-Henríquez, Jacopo Lupi, Stephen Dooley, Hemicellulose Pyrolysis: Mechanism and Kinetics of Functionalized Xylopyranose, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D3CP06094B
60. I. Antony Danish, J. Jebasingh Kores, D. Abiya Chelliah, et al., In silico analyses of solvent effects, toxicity, NBO, homo-lumo and hole-electron transfer of 7-hydroxy-2-nitrofluoranthene, J. Ind. Chem. Soc. (2024) https://www.sciencedirect.com/science/article/pii/S001945222400027X
61. Mengjiao Gao, Jiuning He, Lilan Tian, et al., Comparative Study on the H-Abstraction Reactions of Isopropyl Acetate and Propyl Acetate by HO2 and OH Radicals, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c00794
62. Xianbo Liu, Hongjie Bai, Zhengshang Wang, et al., Density functional theory study of the reaction mechanism of aluminum nitride synthesis by sol–gel method, Polyhedron, 255, 116965 (2024) https://www.sciencedirect.com/science/article/pii/S0277538724001414
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