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. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. Xin Chen, Xiao-wu Liu, Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon, Comput. Theor. Chem., 1236, 114583 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24001221
9. Gou-Tao Huang, Jen-Shiang K. Yu, Catalytic Role of the Enol Ether Intermediate in the Intramolecular Stetter Reaction: A Computational Perspective, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp06051a/
10. Mingzhe Sun, Jianliang Xu, Qiushi Hou, et al., Study on gas phase reaction mechanism of HCN and H2/H2O based on density functional theory, J. Fuel Chem. Technol. (2024) http://rlhxxb.sxicc.ac.cn/cn/article/doi/10.19906/j.cnki.JFCT.2024004
11. Qing Xu, Shengxian Xian, Yingchen Su, et al., The promoting and inhibitory mechanism of interaction between waste tires and Spirulina on their co-pyrolysis, Fuel, 368, 131606 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124007543
12. Ying Wang, Chaoyu Wang, Dongbo Wang, et al., Understanding the Relationship between Molecular Assembly and Polymorph Selection of 4,4′,5,5′-Tetranitro-1H,1′H-[2,2′-biimidazole]-1,1′-diamine in Solution, Cryst. Growth Des. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c00149
13. Abdel‑baset H. Mekky, Thermodynamics analysis of acetaminophen and its metabolites using density functional theory, Journal of Umm Al-Qura University for Applied Sciences (2024) https://link.springer.com/article/10.1007/s43994-024-00128-y
14. Ruotong Cui, Wenlong Xu, Feng Liu, et al., Rapid pyrolysis mechanism and product distribution of coal model compounds containing typical C–O bonds, J. Energy Inst., 114, 101608 (2024) https://www.sciencedirect.com/science/article/pii/S1743967124000862
15. Yuqiang Li, Shoulong Lin, Gang Wu, Theoretical and kinetic study of the hydrogen abstraction reactions of ethyl propionate, Fuel, 367, 131492 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124006409
16. Fulong Ma, Qian Jia, Ziwei Deng, et al., Boosting Luminescence Efficiency of Near-Infrared-II Aggregation-Induced Emission Luminogens via a Mash-Up Strategy of π-Extension and Deuteration for Dual-Model Image-Guided Surgery, ACS Nano (2024) https://pubs.acs.org/doi/abs/10.1021/acsnano.3c11078
17. Yanshi Zheng, Jinyan Yang, Mei Li, et al., Mechanistic insight into the degradation of sulfadiazine by electro-Fenton system: Role of different reactive species, J. Hazard. Mater., 469, 134063 (2024) https://www.sciencedirect.com/science/article/pii/S0304389424006423
18. Maria R. Xavier, Marcia M. Marinho, Murilo S.S. Juliao, et al., Structural, topological, vibrational, and electronic analysis, and ADMET study of Methyl-2-(4-isobutylphenyl)propanoate, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024005416
19. Xiuxia Zhang, Bofan Lang, Dayong Song, Yanze Li, Enhancing CO2 adsorption capacity of hydroxypyridine-based ionic liquids using fluorinated graphene as carrier Material: A density functional theory study, Appl. Surf. Sci., 659, 159917 (2024) https://www.sciencedirect.com/science/article/pii/S0169433224006305
20. Guo-Wei Guan, Yi-Tao Li, Li-Ping Zhang, et al., Boosting visible-light-driven hydrogen evolution through Pt site anchored 2D/2D heterostructure catalyst: Cd-TCPP(Pt)@CdS, Green Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2666952824000165
21. Yuan Tian, Hanwen Yan, Jie Li, et al., DFT Insights into the Effect of Metal Substitution on the Catalytic Activity of Molybdenum-Based Heteropoly Acid in the Oxidation of Methacrolein to Methacrylic Acid, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.3c04269
22. Z. P. Zhang, S. H. Wang, Y. L. Shang, et al., Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c08373
23. Kaifeng Wang, Xiaoguang Bao, Computational Insights into the Photoinduced Dimeric Gold-Catalyzed Divergent Dechloroalkylation of gem-Dichloroalkanes with Alkenes, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.3c14352
24. Kerong Wang, Jingni Guo, Feng Xie, et al., Theoretical study for the reaction of fission products Cs and I elements with steam in the HTR-PM primary loop, New J. Chem. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/nj/d3nj05552c/
25. Botao Song, Bing Gao, Yan Zhao, et al., The Investigation of Initial Decomposition Paths of Methyltrichlorosilane on (0001) and (0001) Surfaces of 4H-SiC: A DFT Study, Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0039602824000219
26. Long Wang, Jingbo Wang, Jianyi Ma, Xiangyuan Li, The coking mechanism of conjugated radicals and its inhibition by additives: ReaxFF simulations and quantum chemical calculations, Carbon (2024) https://www.sciencedirect.com/science/article/pii/S0008622324002215
27. Ran Tao, Bin Li, Yufeng Wu, et al., Co-pyrolysis mechanism of polyester enameled wire and PVC: A joint experimental and theoretical investigation, J. Cleaner Prod. (2024) https://www.sciencedirect.com/science/article/pii/S0959652624008059
28. Chu Chu, Long Long Ma, Hyder Alawi, et al., Mechanistic exploration of polytetrafluoroethylene thermal plasma gasification through multiscale simulation coupled with experimental validation, Nat. Commun., 15, 1654 (2024) https://www.nature.com/articles/s41467-024-45077-6
29. Wenlong Zhang, Yaning He, Photo-Induced Reversible Deformation of Liquid Metal/Azo Polymer Hybrid Nanospheres for Application as Transformable Nanomachine, ACS Appl. Nano Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsanm.3c05967
30. Shen Li, Xin Fu, Yin-Ning Zhou, et al., Quantum chemical calculation driven insights into deep eutectic solvent-accelerated photoinduced reversible complexation-mediated polymerization, AIChE J. (2024) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18372
31. Siqi Zhao, Xiang Wang, Xuewei Xiong, et al., 3He@C60 as a Concise Probe in Complex Systems: Diels-Alder Reac-tions of Fullerene with Different Bis Anthracene Compounds, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202303667
32. Jin Mao, Qingyu Zhang, Wencai Peng, et al., A density functional theory study on adsorption of SiHCl3-BCl3 by model molecules of g-C3N4, Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S2352492824003477
33. Yingpeng Gu, Yue Sun, Quaternary phosphonium strong based anion exchangers for the selective adsorption of nitrate, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724011355
34. Tianhao Dong, Xuan Jiang, Shan Xing, et al., An approach for collaboratively separation and detection of uranium based on novel plastic scintillating resin, Sep. Purif. Technol., 340, 126748 (2024) https://www.sciencedirect.com/science/article/pii/S1383586624004878
35. Taowen Lai, Zhongyi Chang, Theoretical insight into the chemo-absorption mechanism of amino acid ionic liquids on CO2, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224002988
36. Shen Li, Yin-Ning Zhou, Zhong-Xin Liu, Zheng-Hong Luo, Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study, Chin. J. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S1004954124000405
37. Fuhao Hao, Rener Chen, Zuoguo Yang, et al., Practical and Scalable Synthesis of 1,3-Adamantanediol, Org. Process Res. Dev. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.oprd.3c00427
38. Hengtong Xia, Kaixiang Jiang, Xiaoyu Chen, et al., Research on the inhibitory properties and mechanism of carboxymethyl cellulose-modified sulfur quantum dots towards calcium sulfate and calcium carbonate, Int. J. Biol. Macromol. (2024) https://www.sciencedirect.com/science/article/pii/S0141813024009097
39. Siying Cai, Wuzhu Zhang, Boyuan Yang, et al., Alkali-thermal humification treatment for simultaneous plant-growth-promoting compounds production and antibiotic removal from lincomycin fermentation residues, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724009343
40. Kaijun Chen, Yongfeng Zhang, Yunxiang Lei, et al., Twofold rigidity activates ultralong organic high-temperature phosphorescence, Nat. Commun., 15, 1269 (2024) https://www.nature.com/articles/s41467-024-45678-1
41. Yukang Sun, Peng Su, Hong Zhang, et al., A density functional theory study on the gas-phase formation of InGaN by metalorganic chemical vapor deposition, J. Crystal Growth, 631, 127613 (2024) https://www.sciencedirect.com/science/article/pii/S0022024824000484
42. Xiaogai Peng, Wenjin Cao, Zhubin Hu, et al., Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding, J. Chem. Phys. 160, 054308 (2024) https://pubs.aip.org/aip/jcp/article/160/5/054308/3262360
43. Yu Tian, Shigeyoshi Sakaki, Theoretical Study on Bismuth(III) Catalysts for Synthesis of Phenylsulfonyl Fluoride: Reasons of Their Catalysis, ACS Catal., 14, 2758 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c04874
44. Binchen Wang, Shaohua Dou, Shang Wang, et al., Mechanism of thermal oxidation into volatile compounds from (E)-4-decenal: A density functional theory study, Food Chem. X (2024) https://www.sciencedirect.com/science/article/pii/S2590157524000610
45. Huifang Xing, Qiyu Meng, Meng Rong, et al., Substituent effects on the coordination of benzo-21-crown-7 and dibenzo-21-crown-7 with cesium: Insights from computational chemistry and nuclear magnetic resonance spectroscopy, J. Mol. Liq., 397, 124169 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224002241
46. Fan-Zhi Bu, Su-Su Meng, Ling-Yang Wang, et al., An integrated experimental and theoretical research on ternary salt-cocrystal of anti-heart failure medicine milrinone with different substituted benzoic acids, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024002084
47. Yongjin Wang, Jiaman Du, Hanchu Huang, Reversible Thiyl Radical Addition−Fragmentation Chain Transfer Polymerization, Angew. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202318898
48. Shengxian Xian, Qing Xu, Haowei Li, et al., Investigation on microwave pyrolysis mechanism and synergism of seaweed and rice husk with comprehensive experimental and theoretical study, Fuel, 364, 131060 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124002060
49. Tianyu Huang, Qi Wang, Hai Zhang, et al., Enhancing the efficiency and stability of blue thermally activated delayed fluorescence emitters by perdeuteration, Nat. Photon. (2024) https://www.nature.com/articles/s41566-024-01379-1
50. Linquan Gong, Yong Pan, Ling Cui, Xin Zhang, Atomic insights into the thermal degradation of polyethylene terephthalate combining STA-FTIR and DFT methods, Fuel, 364, 131067 (2024) https://www.sciencedirect.com/science/article/pii/S0016236124002138
51. Qiong Su, Fang Ren, Mengmeng Lu, et al., Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption, Molecules, 29, 574 (2024) https://doi.org/10.3390/molecules29030574
52. Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Formation of Sulfur Species from Thiophene Decomposition and the Impact of Alkali Metal Ions: A Density Functional Theory Study, Energy Fuels (2024) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.3c04094
53. Yong Han, Ziyang Liu, Qingrui Zhang, et al., Electrically enhanced adsorption efficiency of aluminum nitride nanotube for sulfate ion removal from water, Sci. Total Environ., 916, 170199 (2024) https://www.sciencedirect.com/science/article/pii/S0048969724003346
54. Yan Zhao, Xiang Li, JinKai Huang, et al., Mechanism of heterogeneous reduction of NO by graphite-supported single-atom Fe catalyst: DFT study, Journal of Fuel Chemistry and Technology. (2024) http://rlhxxb.sxicc.ac.cn/cn/article/doi/10.1016/S1872-5813(23)60407-4?viewType=HTML
55. Song Yulong, Shen Miao, Yang Jing, et al., Preparation of homogeneous LiF-BeF2-ZrF4 molten salt with low oxygen content, J. Fluorine Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0022113924000150
56. Nianming Jiao, Junjie Cui, Long Liu, et al., Pyridinium trifluoroacetate ionic liquids as proficient catalysts for synthesis of 3,5,5-trimethyl-2-pyrazoline, ChemistrySelect (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202303342
57. Qiong Wu, Hui Yang, Zhonghui Teng, et al., Structure and properties of new composites composed of the all compound molecule cyclocarbon and the polynitrogen molecule pentazole: A density functional theory study, Mater. Today Commun. (2024) https://www.sciencedirect.com/science/article/pii/S2352492824001466
58. Peng Su, Yukang Sun, Hong Zhang, et al., Nucleation mechanism of gas-phase InGaN nanoparticles, J. Cryst. Growth, 629, 127570 (2024) https://www.sciencedirect.com/science/article/pii/S0022024824000058
59. Yao Shengnan, Bai Shaochuan, Jin Xinghui, et al., DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5-d]pyridazine based energetic materials, Int. J. Quantum Chem., 124, e27328 (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27328
60. Hao Liu, Xin Jin, Shunxing Mu, et al., Deciphering the adaptive conformational evolution of dihydrophenazine derivatives in the confined space of a semi-rigid macrocyclic host, Opt. Mater., 148, 114784 (2024) https://www.sciencedirect.com/science/article/pii/S0925346723013563
61. Bo Han, Shuai Li, Di Chang, et al., Efficient phenyl phosphate ester extractant synthesis and solvent extraction performance evaluation for transition metals, Sep. Purif. Technol., 336, 126251 (2024) https://www.sciencedirect.com/science/article/pii/S1383586623031593
62. Guoqing Liu, Xin Xin, Hongbin Zhuang, et al., Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study, Mol. Phys. (2024) https://www.tandfonline.com/doi/abs/10.1080/00268976.2023.2301387
63. Yongpeng Wang, Juanjuan Wang, Ruirui Liu, et al., Highly selective near-infrared fluorescent turn-on probe with a large Stokes shift for the detection of hydrogen sulfide and imaging in live cells, Microchem. J., 199, 109950 (2024) https://www.sciencedirect.com/science/article/pii/S0026265X24000626
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