Shermo：A general code for calculating molecular thermodynamic properties


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

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. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. Yao Ning, Bo Zhao, Wenpeng Min, et al., Co-doped Metal-Organic Framework as a Heterogeneous Catalyst for Ethylene Dimerization, Chem. Res. Chin. Univ. (2025) https://link.springer.com/article/10.1007/s40242-025-5014-z
  26. Dan Liu, Lidong Zhang, Peng Zhang, et al., Ab Inito Chemical Kinetics Modeling of Liquid-phase Reactions of Monomethylhydrazine and Nitrogen Tetroxide, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00893
  27. Huibin Shan, Wei Zhao, Ji Wang, et al., Manipulating the Isomerization of a Tris-azobenzene Cage by Anion Binding, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c04399
  28. Jian Cai, Yongqi Li, Anfei Wang, et al., Breaking the Solubility Limit of Sodium Difluorophosphate with Anion Receptor: Enabling High-Voltage, Zero-Gas-Emission Sodium-Ion Pouch Cell, Energy Storage Mater., 78, 104263 (2025) https://doi.org/10.1016/j.ensm.2025.104263
  29. Yang Long, Liming Tai, Shi Yan, et al., Degradation mechanism of decabromodiphenyl ether: Reaction with reactive radicals and formation chemistry of polybrominated dibenzo-p-dioxins and dibenzofurans, J. Anal. Appl. Pyrol. (2025) https://doi.org/10.1016/j.jaap.2025.107139
  30. Zhuoran Feng Yaoxuan Fu, Jiahui Li, et al., Deep Insight of the Mechanism for Nitrate-Promoted PFASs Defluorination in UV/Sulfite ARP: Activation of the Decarboxylation–Hydroxylation–Elimination–Hydrolysis Degradation Pathway, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c14559
  31. Hsiao-Yang Hsi, George Hsiao, Shih-Wei Wang, et al., Polyketides from a marine medicinal brown alga-derived fungal strain Hypomontagnella monticulosa SC1047, Phytochem., 236, 114508 (2025) https://doi.org/10.1016/j.phytochem.2025.114508
  32. Tai-Chu Lau, Zhenguo Guo, Houjuan Yang, et al., Highly Efficient and Selective Photocatalytic CO2 Reduction to Ethanol by Cu4 Clusters with Adjacent Cu Single Atoms Anchored on Carbon Nitride, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202423666
  33. Shijie Zhen, Fayun Ma, Hong Chen, et al., Visible-Light-Driven Multifunctional Luminogens With More Than 150 Nm Absorption Band Separation for Dynamic Information Encryption, Aggregate (2025) https://doi.org/10.1002/agt2.70044
  34. Caihong Qiu, Xiafeng Liao, Yiru Zheng, et al., Synthesis of PS-P2VP modified by the POSS group and its self-assembly behavior, J. Polym. Res. (2025) https://link.springer.com/article/10.1007/s10965-025-04384-2
  35. Xiaoxue Wu, Guoqing Liu, Fangyu Ren, et al., Substituent-induced modulation of competing dual-acceptor hydrogen bond in ESIPT-type HBT derivatives, Spectrochim. Acta A (2025) https://doi.org/10.1016/j.saa.2025.126247
  36. Chengyi Hong, Xiaopeng Huang, Tzu-An Lee, et al., Thermal Decomposition of Metacinnabar (β-HgS) during Monoethylene Glycol Regeneration in Natural Gas Processing, Energy Fuels (2025) https://pubs.acs.org/doi/full/10.1021/acs.energyfuels.5c00428
  37. Maocai Yan, Xinfa Ding, Likun Zhao, et al., Mechanistic Insights into the Nonenzymatic Biosynthesis of Artemisinin and Related Natural Products: A Quantum Chemical Study, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5c00034
  38. Hejie Lu, Zixuan Jin, Sichao Zhu, et al., Facile synthesis of amino thiourea modified metal–organic frameworks for efficient removal of Hg (II) in aqueous solution, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625015667
  39. Kai Liu, Haoran Li, Alan Kueichieh Chang, et al., Evaluation of the Safety of Fenbuconazole Monomers via Enantioselective Toxicokinetics, Molecular Docking and Enantiomer Conversion Analyses, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c13065
  40. Yan Liu, Li Zhang, Changqi Li, et al., Theoretical studies on the interface-mediated photocatalytic conversion of CO2 and H2O to CH3OH and CH4 over M6@ SrTiO3 (100)(M= Ir, Ru, Rh), Int. J. Hyd. Energy, 126, 376 (2025) https://www.sciencedirect.com/science/article/pii/S036031992501701X
  41. Xiaofan Shi, Ling Zhu, Lin Zhang, et al., The Origin of Enantioselectivity of Aryl Terminal Alkenes Hydroboration Catalyzed by Cobalt Complex: A Density Functional Theory (DFT) Study, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c00809
  42. Yu-Xuan Huo, Ren-Fei Cao, Jie Huang, et al., N-(Acyldithio)saccharin: Design, Synthesis and Applications in Catalytic Enantioselective Disulfuration/Amination of Alkenes, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202503815
  43. Fan-Zhi Bu, Ming-Yu Zhao, Ling-Yang Wang, et al., Cocrystallization of amantadine hydrochloride with nutrient: Insights into directed self- assembly and optimized biopharmaceutical character by integrating theory and experiment, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525004925
  44. Ming-Tian Hao, Beibei Zhang, Deqing Li, et al., Theoretical Studies on the Reduction of N2 to NH3/N2H4 Catalyzed by Chromium Complexes, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05237
  45. Zhilin Zhang, Junhao Lin, Jiawei Liu, et al., Effect of Cl− on activated peroxymonosulfate based advanced oxidation process: Transformation of radicals and mechanism of singlet oxygen generation, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625014182
  46. Zhichao Huang, Jianwei Zhao, Lei Yang, et al., MView: A pre- and post-processing tool for quantum chemistry calculation, J. Chem. Phys., 162, 132501 (2025) https://pubs.aip.org/aip/jcp/article/162/13/132501/3341912
  47. Tong Hao, Qian Zhou, Jinyuan Jiang, et al., Density functional theory study on the microscopic mechanism of NO2 adsorption and reduction by potassium-doped biochar: the key role of the active sites, Biochar (2025) https://link.springer.com/article/10.1007/s42773-025-00449-z
  48. Jianglong Du, Shutong Yang, Yanqiu Chu, et al., Structure Elucidation and Discrimination of Peptides Epimers Induced by Chiral Residue by Ion Mobility Mass Spectrometry, Anal. Chim. Acta (2025) https://www.sciencedirect.com/science/article/pii/S0003267025003940
  49. Liangguang Yi, Chan Guo, Qiao Yan, et al., Studies Related to the Proposed Biotransformation of Bohemamine D into the Co-occurring Marine Natural Product Spinoxazine B, J. Nat. Prod. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.5c00109
  50. Yifeng Xu, Xipeng Xin, Hexige Wuliji, et al., Full solar spectrum responsive carbon nitride enabled by low-temperature molten-salt-assisted magnesiothermic reduction, J. Am. Ceramic Soc. (2025) https://ceramics.onlinelibrary.wiley.com/doi/abs/10.1111/jace.20525
  51. Mingjun Hu, Shize Ji, Mingchen Li, et al., Revealing the aging-induced chemical and microstructure evolution of asphalt via AFM-IR and quantum chemistry simulation, Fuel, 395, 135218 (2025) https://www.sciencedirect.com/science/article/pii/S0016236125009433
  52. Zichen Liu, Xiaomeng Lv, Erlong Liu, et al., Quantum chemical calculation of the interaction between unsymmetrical dimethylhydrazine and water molecules, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/pii/S0009261425001988
  53. Shangbiao Feng, Bibo Li, Yunlu Li, et al., The strategy for regulating stabilities of 1,2,3-trizole based energetic materials through the regioisomers, J. Mol. Struct., 1337, 142221 (2025) https://www.sciencedirect.com/science/article/pii/S0022286025009056
  54. Zhiping Xu, Xiangze Meng, Ying Liu, Rui Yang, et al., Accelerated photodegradation of PMMA films: Synergistic effect of mixed solvents, J. Anal. Appl. Pyrol. (2025) https://www.sciencedirect.com/science/article/pii/S0165237025001597
  55. Xintuo Chen, Wencong Chen, Yu Zhou, et al., Investigation of reaction pathways and kinetics in the gas–phase noncatalytic oxidation of hexafluoropropylene, Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/pii/S1004954125001326
  56. Gonggen Tang, Kang Peng, Yahua Liu, et al., Propylene-Bridged Associative Bis(bipyridinium) Electrolytes for Long-Lifetime Aqueous Organic Redox Flow Batteries, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202501458
  57. Dan Zhang, Yingrui Yin, Jiashuo Yang, et al., Theoretical study on the kinetic control mechanism of ESIPT for the photocyclization of diarylethylethene derivatives, J. Lumin. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325001516
  58. Ji Liu, Hong-jin Zhang, Yuan-gu Xia, et al., The fate of bromine during pyrolysis of tetrabromobisphenol A-bis(2,3-dibromopropyl ether): a combined experimental and computational study, J. Anal. Appl. Pyrol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0165237025001573
  59. Jiaming Mao, Yunqian Ma, Yuhui Ci, et al., Anhydrous deep eutectic solvents-based biphasic absorbents for efficient CO2 capture: Unravelling the critical role of hydrogen bond-mediated electron transfer, Chem. Eng. J., 511, 161988 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725028141
  60. Hao Wang, Xintong Zhang, Zhencai Zhang, et al., Quantum-Chemically Guided Insights on Ionic Liquid Catalysts for Biobased Polycarbonate Synthesis─Mechanistic Exploration and Cation-Functionalized Optimization, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c10922
  61. Yuxi Guo, Wei Wang, Ke Guo, et al., A bipolar-redox tetraalkynylporphyrin macrocycle positive electrode with 12-electrons-transfer for high-energy aluminum-organic batteries, Nat. Commun., 16, 2794 (2025) https://www.nature.com/articles/s41467-025-58126-5
  62. Tianhua Cui, Huihua Gong, Li Ji, et al., CO2-mediated hydrogen storage and release cycles realized by bimetallic ruthenium complex in pure water, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cc/d5cc00802f
  63. Yongliang Ma, Yajun Zhou, Xinyu Jiang, et al., Effect of Linoleic Acid on Oxidation of Beef Myofibrillar and Sarcoplasmic Proteins and Heterocyclic Amines Production, Food Biosci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2212429225005772
  64. Lei He, Qiuxiang Yao, Wei Wang, et al., Mechanism of coal pyrolysis to produce aromatics and phenols under H2 atmosphere: Multi-step pyrolysis by Py-GCMS and DFT calculations, Fuel, 393, 134130 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236124032812
  65. Zixuan Gong, Hao Wang, Tian Lan, et al., Dehydrogenation of methyl glycolate to methyl glyoxylate over a Cu/SiO2 catalyst, Appl. Catal. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926860X25001206
  66. Ran Tao, Yufeng Wu, Lijuan Zhao, et al., Pyrolysis mechanism of spent LIBs separator and catalytic effect of metal foils: insights from combined experimental and DFT studies, Polym. Degrad. Stabl. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141391025001569
  67. Muhammad Tukur Ibrahim, Mustapha Abdullahi, Abdullahi Maikudi Nuhu, Saifullahi Kabiru Sa’adu, Chemoinformatics investigation of newly designed borneol and phenolic diterpenoid derivatives as potential anti-influenza A virus agents, Discover Chem. (2025) https://link.springer.com/article/10.1007/s44371-025-00106-1
  68. Xiao Li, Ziyang Liu, Minqiang Mai, et al., High-Efficiency and Stable Tandem Organic Light-Emitting Diodes Based on In Situ Coordination-Activated N-Doping, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202500409
  69. Lyu Yongkang, Xu He, Cui Yonglin, et al., ESDPT induced dual-tautomer fluorescence of newly designed 1,8-dihydroxy-2-naphthaldehyde analogue with different solvent polarity, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S138614252500321X
  70. Shuiqing Liu, Baoping Ling, Siwei Bi, Theoretical Elucidation of Ru(II)-Catalyzed Gem-Hydrogenative Cycloisomerization and Sigmatropic Rearrangement of Propargyl Alcohol Derivatives, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02935
  71. Botao Song, Bing Gao, Sheng Liu, et al., A DFT study on the surface reaction mechanisms on 4H-SiC surfaces with gaseous species from MTS-H2 gas-phase system, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj05268d/
  72. Qianqian Li, Feiwu Chen, Meiju Wei, Pd-catalyzed acylation and allylation of 2-alkynylanilines with 1,2-diphenylcyclopropenones and gem-difluorinated cyclopropanes: a DFT study, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d4qo02219j/
  73. Zhiyuan Yuan, Yongsheng Guo, Wenjun Fang, Combining multilevel calculation protocol and QSAR model to predict the activity of phenolic antioxidants suitable for high-energy-density fuels at different temperatures, Energy, 320, 135265 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360544225009077
  74. Jiahui Hu, Kaile Li, Yongqing Xu, et al., Hydrothermal valorization of cellulose tuned by non-corrosive Lewis acids and bases, Chem. Eng. J., 508, 161109 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725019308
  75. Hui Sun, Li-Heng Yang, Meng-Yun Fu, Bin Cui, Computational and Experimental Studies on the α-Functionalization of Ketones Using Domino Reactions: A Strategy to Increase Chemoselectivity at the α-Carbon of Ketones, Molecules, 30, 1114 (2025) https://doi.org/10.3390/molecules30051114
  76. Yuwei Xie, Wenzheng Chen, Zhantu Ye, et al., Mechanistic insight into the environmental fate of highly concerned transformation products of aqueous micropollutants during the solar/chlorine treatment, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425003264
  77. Wenhao He, Chaoyu Hao, Cunbao Deng, et al., Theoretical research of alkaline earth metal ions influence on coal spontaneous combustion index gases formation, Fuel, 391, 134855 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125005794
  78. Ya-Wen Zheng, Wen-Wu Liu, Hua-Xing Shen, et al., Lower reorganization energy raises Marcus electron transfer rate and enables fast reaction kinetics in lithium-organosulfur batteries, J. Coll. Interf. Sci., 688, 443 (2025) https://www.sciencedirect.com/science/article/abs/pii/S002197972500520X
  79. Pan Du, Ling Han, Xue Zhang, et al., Mechanistic Insights into the Methylation and Formylation of Amines with CO2: Exploring Diverse CO2 Activation Models, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02854
  80. Wei Jin, Xue-Xia Liu, Wen Zhang, et al., Alkali Metal-adsorbed Graphyne and Graphdiyne (M@GY, M&GDY, M=Li or Na) as high-performance SP3T or 3P3T Near- and Mid-Far-infrared NLO molecular switches: A theoretical study, Surf. Interf., 60, 106059 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025003190
  81. Chaoran Pi, Difei Leng, Xuming Zhang, et al., Crystal facet-induced reconstruction of MoN-supported Co pre-catalysts for optimized active sites and enhanced alkaline hydrogen evolution, J. Coll. Interf. Sci., 687, 461 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725004205
  82. Peng Jiang, Yu-meng Luo, Xin-yuan Li, et al., Discovery of schinortriterpenoids schisaterpenes O–R from the fruits of Schisandra chinensis via molecular networking, J. Mol. Struct., 1333, 141765 (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602500451X
  83. Lei Xiang, Difei Leng, Xuming Zhang, et al., PtO nanoclusters on ultra-thin 2D Mo2C enhance hydrated cation interaction for superior alkaline hydrogen evolution reaction, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725004576
  84. Xin-xing Zeng, Si-jia Yu, Jun Wang, et al., Synergy BiF3 and Bi2O3 to enhance the ignition and combustion performance of boron, Combust. Flame, 275, 114037 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0010218025000756
  85. Jie Ju, Lingli Luo, Yingjie Wu, et al., Multiscale numerical simulation of the evolution of SiO2 nanoparticles in high-temperature rapid reaction processes neglecting sintering, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18760
  86. Chengli Pan, Zhirong Liu, Intermolecular Interaction, Electronic Structure and Aromaticity of Possible Dimers of Cyclo[18]Carbon (C18), ChemPhysChem, e202400912 (2025) https://doi.org/10.1002/cphc.202400912
  87. Qing Xu, Zijian Chen, Shengxian Xian, et al., In-situ sulfur fixation mechanism during microwave fluidized-bed co-pyrolysis of waste tires and biomass, J. Clean. Prod. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0959652625003804
  88. Wei Yu, Shukun Wang, Chao Liu, et al., Study on the thermal stability of a new siloxane working fluid modified by octamethylcyclotetrasiloxane and its application potential in organic Rankine cycle, Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360544225006590
  89. Ruotong Cui, Wenlong Xu, Yanpeng Zhang, et al., In-depth understanding of the rapid pyrolysis free radical reaction regulation mechanism of C-S bonds in coal at the molecular level, Fuel, 389, 134630 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125003540
  90. Yue Guo, Xinyi Du, Junchao Liu, et al., Enhanced light-driven ion transport via graphene oxide composite membranes for ionic power harvesting, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625006148
  91. Yuhui Wang, Suping Yao, Hanlin Zheng, et al., Nanomechanical properties of anthracite and graphite: The role of heteroatom functional groups and structural evolution, Int. J. Coal Ceol. (2025) https://www.sciencedirect.com/science/article/pii/S016651622500031X
  92. Bo Yang, Haowen Xing, Jun Zhang, et al., Scalable synthesis of high-energy–density fuels via highly-integrated domino annulation of biomass derived ketenes, Fuel, 389, 134566 (2025) https://www.sciencedirect.com/science/article/pii/S001623612500290X
  93. Yilin Guo, Chen Yang, Xinmiao Xie, et al., Emergent complexity of quantum rotation tunneling, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.ads0503
  94. Botao Song, Bing Gao, Sheng Liu, Study on elementary gas-phase reaction kinetics and chemical vapor deposition modeling from methyltrichlorosilane, J. Vac. Sci. Technol. A 43, 022702 (2025) https://pubs.aip.org/avs/jva/article-abstract/43/2/022702/3333571/Study-on-elementary-gas-phase-reaction-kinetics
  95. Zhenpeng Zhang, Chong Li, Yanlei Shang, et al., Theoretical investigation on unimolecular decomposition network of
    -propylamine with advanced kinetic methods, Combust. Flame, 274, 113996 (2025) https://www.sciencedirect.com/science/article/pii/S0010218025000343d
  96. 董脉帆，冯乐乐，SAEIDEH Babaee, 氨燃烧过程中H2NO 中间体演化对氮氧化物NOx生成的影响, Chin. Soc. for Elec. Eng., 45, 469 (2025) https://doi.org/10.13334/j.0258-8013.pcsee.232386
  97. Xianbo Liu, Hongjie Bai, Zhengshang Wang, et al., Density functional theory studies on the reaction mechanism of alumina synthesis with a new sol-gel routine, J. Sol-Gel Sci. Technol. (2025) https://link.springer.com/article/10.1007/s10971-024-06584-6
  98. Zi-xuan Yang, Shuang-fei Zhu, Hai Duan, et al., Quantum Chemistry Modeling of the Unimolecular Decomposition Mechanism and Substituent Effects of Pyrazolo-tetrazine: A Case Study of BITE-101, Energ. Mater. Front. (2025) https://www.sciencedirect.com/science/article/pii/S2666647225000041
  99. Shoute Zhang, Jingyi Tan, Ying Meng, et al., Efficient regeneration of Cu-SSZ-13 NH3-SCR catalysts deactivated by Na, P and (Na + P) poisoning, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725008538
  100. Jingbin Li, Zhefeng Wang, Han Wang, Computational Study of Organotin Oxide Systems for Extreme Ultraviolet Photoresist, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07585
  101. Tong Hao, Qian Zhou, Jinyuan Jiang, et al., Density Functional Theory Study on Reconstruction and Reversible Transformation Processes of the ZZ57 Edge Structure in Carbon Materials: Effect of Na, K, and Ca, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07375
  102. Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Evans-Polanyi-like models for rapidly predicting barriers in xylopyranoses: Accelerating the development of kinetic models for hemicellulose pyrolysis, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67936bd581d2151a02c12efa
  103. Ding-Heng Zhou, Shan-Yong Chen, Yan-Zhao Liu, et al., Thioketal-photocage: a universal modification strategy for constructing new photochemical tools for real-time imaging in living cells, Sci. Bulletin (2025) https://www.sciencedirect.com/science/article/pii/S2095927325000921
  104. Yutong Chen, Yue Tian, Meng Qi, et al., Pyrolysis mechanism of palmityl alcohol: combined with experiments, reaction molecular dynamics, and density functional theory simulation, J. Anal. Appl. Pyrol., 186, 106983 (2025) https://www.sciencedirect.com/science/article/pii/S0165237025000361
  105. Guo-Wei Guan, Su-Tao Zheng, Li-Ping Zhang, et al., Regulating Charge Distribution in Porphyrin-Based Polymer for Achieving Photocatalytic CO2 Conversion to CH4 or C2H6, Small (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/smll.202409575
  106. Zhongxun Tian, Qijun Zhang, Yufeng Wu, et al., Alkali Fusion Deconstruction and Rare-Earth Recovery from Hazardous Spent Fluorescent Lamp Phosphors: Experimental and Theoretical Calculations, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c05279
  107. Han-xian Meng, Bin Hu, Ji Liu, et al., Mechanism insights into the role of steam in the thermal degradation of furan for hydrogen production, Int. J. Hyd. Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S036031992500343X
  108. Yawei Song, Sheng Su, Zheng Zhao, et al., Effects of potassium salt on the combustion characteristics of corn stalk with fast-heating rate: insights with OH-PLIF measurement and DFT calculation, Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360544225002725
  109. Hongjie Bai, Xiaorong Qin, Yangchun Bai, Density Functional Theory Study on Synthesis Mechanism of Tris(dimethylamino)aluminum, Russ. J. Phys. Chem. A (2025) https://link.springer.com/article/10.1134/S0036024424702376
  110. Yawei Song, Sheng Su, Zheng Zhao, et al., Effects of potassium salt on the combustion characteristics of corn stalk with fast-heating rate: insights with OH-PLIF measurement and DFT calculation, Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360544225002725
  111. Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Evans-Polanyi-like models for rapidly predicting barriers of hemicellulose motifs under pyrolysis conditions based on the reactant reactivity parameters, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67863dcbfa469535b9ed8c2b
  112. Wanqing Sun, Jilei Xu, Lei Li, et al., Production of 5,5′(oxy-bis(methylene)) bis-2-furfural from 5-hydroxymethylfurfural through the hydrogen-bonding catalysis of ionic liquids, Mol. Catal., 573, 114842 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125000288
  113. Wenchuan Liu, Lei Li, Jie Liu, et al., Interactions between absorbed components of various CO2/N2 mixtures over MOF-5: Molecular dynamics simulation and density functional theory calculation, Sep. Purif. Technol., 361, 131646 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625002436
  114. Yanfen Zuo, Lei Ye, Wenjie Yang, et al., Optimizing Ethylene Production through Enhanced Monomolecular β-Scission in Confined Catalytic Cracking of Olefin, ACS Catal., 15, 1576 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c05323
  115. Yang Wang, Yuhang Sun, Xiaotong Guan, Hui Li, Ingeniously regulating the conformational equilibrium and ESPT mechanism of HBT-DPI by solvent environment: A novel perspective, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525000459
  116. Xuyang Wang, Dong Li, Zhijie Qin, et al., Anti-CRISPR proteins in Gluconobacter oxydans inactivate FnCas12a by acetylation, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/pii/S0141813024100670
  117. Hengchao Guo, Gaoli Chen, Sujuan Zhang, et al., Cu–N interface electron channel and photothermal synergistic catalysis enable more efficient selective oxidation of benzylamine to N-benzylidenebutylamine, Appl. Surf. Sci. (2025) https://www.sciencedirect.com/science/article/pii/S0169433225000443
  118. Huating Ju, Yongchun Zhang, Jikai Zhang, et al., Development of a novel Cu (I) π-complexation adsorbent for ultra-deep desulfurization from a carbon dioxide stream, Smart Mol. (2025) https://doi.org/10.1002/smo.20240027
  119. Wenjun Liu, Xinghui Jin, Fang Yuan, et al., A promising strategy for searching high energy density materials based on 2,4,5-trinitroimidazole functional backbone, Asian J. Org. Chem. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202400719
  120. Ruijie Teng, Hong Wei, Jinfen Niu, Xia Ma, Surface-bound radicals-dominated degradation of iopamidol by peroxymonosulfate activated with FeS: Mechanism and application, Chem. Eng. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925000193
  121. Hongmei Wu, Yao Zhang, Baoshan Liu, et al., Mesoporous Co-MoS2 with sulfur vacancies: A bifunctional electrocatalyst for enhanced water-splitting reactions in alkaline media, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/pii/S0021979725000220
  122. Yi-Jia Wang, Lei Hu, Lei Hua, et al., Structures and proton transfer processes of methionine effected by heavy metal cations (Pb2+, Hg2+, and As3+) in the gas phase and aqueous solution, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/pii/S2210271X25000076
  123. Han Li, Jinrui Shi, Tao Fu, et al., The mechanism of alkali to inhibit the organics polymerization in improving the biodegradability of wastewater treated by heat/peroxydisulfate, Water Res. (2025) https://www.sciencedirect.com/science/article/pii/S0043135425000107
  124. Gonggen Tang, Wenyi Wu, Yahua Liu, et al., Adjusting Hirshfeld charge of TEMPO catholytes for stable all-organic aqueous redox flow batteries, Nat. Commun., 16, 47 (2025) https://www.nature.com/articles/s41467-024-55244-4
  125. Chenhao Liu, Liwen Ma, Xiaoli Xi, Zuoren Nie, Design insights into eutectic solvents: Selective recovery of transition metal elements from laterite nickel ore leachate, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625000061
  126. Zishuo Wang, Ping Ren, Keqiang Lai, et al., The reaction mechanisms of ethylene oxide and propylene oxide with food Simulants: Based on experiments and computational analysis, Food Res. Int. (2024) https://www.sciencedirect.com/science/article/pii/S0963996924016466
  127. Jiahui Hu, Ruiyang Li, Jiayu Zhang, et al., Deciphering the N1-Substituent Effects on Biodegradation of Sulfonamides: Novel Insights revealed from Molecular Biology and Computational Chemistry Approaches, Water Res. (2024) https://www.sciencedirect.com/science/article/pii/S0043135424019377
  128. Shuya Ren, Yan Yan, Yuran Zhou, et al., Genome mining of nonenzymatic ortho-quinone methide-based pseudonatural products from ascidian-derived fungus Diaporthe sp.SYSU-MS4722, Bioorg. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S0045206824009866
  129. Shouxi Yu, Zhongliao Wang, Density Functional Theory Insight in Photocatalytic Degradation of Dichlorvos Using Covalent Triazine Frameworks Modified by Various Oxygen-Containing Acid Groups, Toxics, 12, 928 (2024) https://doi.org/10.3390/toxics12120928
  130. Weixin Kong, Xinling Zhong, Kexuan Yang, et al., Deep eutectic effect enhanced proton transfer for highly efficient CO2 capture with a novel nonaqueous ionic liquid absorbent, Chem. Eng. J. (2024) https://www.sciencedirect.com/science/article/pii/S1385894724102562
  131. Zu-Ming Li, Yu-Jun Zhao, Ji-Hai Liao, Jiang Zhang, Physical Adsorption and Raman Spectra of Hydrazine Hydrate on the Graphene Surface, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07193
  132. Jing-dong Zhang, Guang-Jian Liu, Guo-Wen Xing, β-Stereoselective Kdo C-glycosylation by (p-Tol)2SO/Tf2O preactivation strategy, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cc/d4cc06149g
  133. Xiaochen Han, Rong Wang, Yugao Wang, et al., Mechanistic investigation of carboxylation between thiophene and CO2:the catalytic effect of different phase M2CO3 (M = Cs/K), Chem. Eng. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0009250924014246
  134. Yihan Deng, Zhaoxin Li, Huayi Tan, et al., Suppression of the hydrogen evolution reaction of Iron–chromium flow batteries by organic compounds containing the imidazole group, J. Electroanal. Chem., 978, 118874 (2025) https://www.sciencedirect.com/science/article/pii/S1572665724008531
  135. Zhi Zhang, Shuai Gao, Haipeng Guo, et al., Multicomponent additive-mediated interfacial engineering enables highly stable lithium-ion pouch cells under harsh working conditions, Chem. Eng. J., 504, 158517 (2025) https://www.sciencedirect.com/science/article/pii/S1385894724100083
  136. Ge Chen, Wang Chuanhao, Li Shiyuan, Mechanism of HCN formation from NO reduction by biomass-char in CO2/H2O atmosphere for oxy-fuel combustion – A combined experimental and DFT study, Chem. Eng. Sci., 304, 121090 (2025) https://www.sciencedirect.com/science/article/pii/S0009250924013903
  137. Rui Wu, Shuai Yang, Naonao Zhang, Jixiong Xiao, Prediction on electrical insulation synergistic effect of gas mixture based on dimer microscopic descriptors, AIP Adv., 14, 125019 (2024) https://pubs.aip.org/aip/adv/article/14/12/125019/3325971
  138. Shuo Yang, Zhiwei Shao, Ling N. Jin, et al., Distinct baseline toxicity of volatile organic compounds (VOCs) in gaseous and liquid phases: mixture effects and potential molecular mechanisms, J. Hazard. Mater. (2024) https://www.sciencedirect.com/science/article/pii/S030438942403471X
  139. Yifa Du, Yanan Wu, Xu Zhao, et al., Structure and crystallization behavior of aqueous KCl–MgCl2 solutions, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp03684k/
  140. Defa Gu, Yue Yao, Xin Zhang, et al., Regulating the Electronic Structure and Spin State of Iron-based metal-organic frameworks for Efficient Oxygen Evolution Electrocatalysis, J. Solid State Chem. (2024) https://www.sciencedirect.com/science/article/pii/S002245962400598X
  141. Meng-Chuan Jia, Sheng Su, Tao Liu, et al., Key reaction pathways for NO reduction by NH3 in the reduction zone during ammonia-coal co-firing: A combined experimental and DFT study, J. Energy Inst. (2024) https://www.sciencedirect.com/science/article/pii/S1743967124004264
  142. Yi Yang, Hein Khant Zaw, Wenbo Zhu, et al., Crystal structure and density functional theory investigations on carbon dioxide capture reactivity of primary amine and secondary amine, the case of diethylenetriamine, Monatshefte für Chemie - Chemical Monthly (2024) https://link.springer.com/article/10.1007/s00706-024-03272-7
  143. Yuan Tian, Hanwen Yan, Lili Wang, et al., DFT Studies on the Influence of the Substituted Central Atom on Molybdenum-Based Heteropolyanions Used for the Catalytic Oxidation of Methacrolein to Methacrylic Acid, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/full/10.1021/acs.iecr.4c03442
  144. Shiwei Deng, Yiyang Wu, Zhuyifan Ye, Defang Ouyang, In silico prediction of metabolic stability for ester-containing molecules: Machine learning and quantum mechanical methods, Chemometr. Intell. Lab., 257, 105292 (2025) https://www.sciencedirect.com/science/article/pii/S0169743924002326
  145. Aiping Wang, Si Xiong, Yifan Yue, et al., Study on the structure-activity relationship of d-orbital vacancy-induced ethylene methoxycarbonylation on palladium complexes, Mol. Catal., 572, 114759 (2025) https://www.sciencedirect.com/science/article/pii/S2468823124009416
  146. Wenzheng Chen, Weiyun Chen, Bin Chen, Mingbao Feng, Deciphering the electron-shuttling role of iron(III) porphyrin in modulating the reductive UV/S(IV) system into the oxidative strategy for micropollutant abatement, Chin. Chem. Lett. (2024) https://www.sciencedirect.com/science/article/pii/S1001841724012592
  147. Kai Zhang, Zhengyong Huang, Jian Li, et al., Probing the Mechanism of Antioxidant and Oxidative Stability Properties of Gallic Acid and Its Esters in Natural Esters: Computational Investigations and Experiments, Renewable Energy (2024) https://www.sciencedirect.com/science/article/pii/S0960148124022055
  148. Cefei Zhang, Sitong Li, Lijun Deng, et al., Visible-Light-Induced ArC(sp3)−F Bond Activation in Aqueous Media: From DFT Study to Molecular Design, Chem. Eur. J. (2024) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202403729
  149. Yang Long, Shuang Tian, Jinbao Huang, et al., Insights into the oxidative degradation of decabromodiphenyl ethane initiated by •OH, HO2•, O3, and SO4−•: Mechanism, kinetics, and ecotoxicity evaluation, Sep. Purif. Technol., 360, 130957 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624046963
  150. Xin Ru Wang, Xiang Jun Liu, Jun Cheng Wang, Effects of typical components of blast furnace slag on methane reforming with carbon dioxide: ReaxFF–MD and DFT studies, Int. J. Hyd. Energy, 97, 1411 (2025) https://www.sciencedirect.com/science/article/pii/S036031992405211X
  151. Hao-Dong Tan, Liu Cai, Sean P. Bew, Xiao-Song Xue, Halogen Cation Transfer in Halogen Bonding Catalysis, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/674dd751f9980725cfcbd30f
  152. Yuying Jiang, Jingxiu Bi, Rui Gao, et al., Co-assemblies of porphyrin tubular cage/polylysine based 1D nanoribbons with controllable handedness for enantioselective detection of theanine and mechanism revealing, Microchem. J. (2024) https://www.sciencedirect.com/science/article/pii/S0026265X24024780
  153. Song Liu, Zhengguang Hu, Li Zuo, et al., Pt-Doped Co3O4 Nanowires as High-Efficiency Cathodic Catalysts for Improved Lithium-Oxygen Batteries and Insights into The Electrochemical Reaction Pathway, Electrochim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0013468624017158
  154. Jiyong Huang, Qin Hong, Tiantong Zhang, et al., DFT and TST Study of the Calcium Cyanamide Process for Synthesizing Cyanamide and Dicyandiamide, Processes, 12, 2741 (2024) https://doi.org/10.3390/pr12122741
  155. Weiming Shi, Pei-Jun Cai, Zi-You Tian, et al., Au-Catalyzed 5C Reaction of Type II Diene-Ynenes toward Dihy-drosemibullvalenes: Reaction Development and Mechanistic Study, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01646
  156. Huaxin Liu, Yinhua Ma, Dongmei Mu, et al., Detailed Microscopic Reaction Mechanism during the Combustion Process of HAN-Based Propellant, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c05419
  157. Kaixuan Feng, Ruixiang Lin, Yuyan Hu, et al., Theoretical research of the NO and N2O reduction by char in oxy-fuel CFBC: Influence of H2O, Comput. Theor. Chem. (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24005450
  158. Lei Pan, Changhui Zhang, Chengna Dai, et al., Purification of Nitrous Oxide via Thermal Decomposition with the Assistance of Methane: Mechanistic Study of By-Reactions, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c03318
  159. Yin Xie, Chenyu Xu, Yan Liu, et al., Photothermal Synergistic Hydrogen Production via a Fly-Ash-made Interfacial Vaporific System, Adv. Sci. (2024) https://advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/advs.202410201
  160. Long Liu, Yue Zhang, Wenda Bao, et al., Area-Selective Molecular Layer Deposition of Alucone on Photoresist for Enhanced Pattern Transfer, Chem. Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c02521
  161. Zhuqin Zhang, Yu Sun, Zhi Dang, Lijuan Zhang, Unraveling the mechanistic effects of oxidation and ionization on polydopamine-Pb(Ⅱ) interaction: MD and DFT study, J. Environ. Chem. Eng., 12, 114924 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724030562
  162. Minhua Zhang, Tong Wu, Xinyue Guan, et al., The advancement of EVA polymerization kinetics and development of high-performance EVOH polymerization process, Chem. Eng. Sci., 303, 120988 (2025) https://www.sciencedirect.com/science/article/pii/S0009250924012880
  163. Zhongwei Wang, Yan Qing, Zhu Liu, et al., Enhancing flame retardancy and smoke suppression of wood via in-situ synthesis of amine-phosphotungstic acid nanoparticles with tunable shapes, Const. Build. Mater., 456, 139226 (2024) https://www.sciencedirect.com/science/article/pii/S095006182404368X
  164. Hao-Zong Xue, Jia-Hui Wu, Jun-Long Zhang, et al., Coordination Induced Spin State Transition Switches the Reactivity of Nickel (II) Porphyrin in Hydrogen Evolution Reaction, Angew. Chem. Int. Ed. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202413042
  165. Zhanwei Xu, Jiaxing Li, Ziwei Zhang, et al., A favorable catalytic root for the reduction reaction of SOCl2 from the constructed CoPc/CuPc composite, Phys. Scripta (2024) https://iopscience.iop.org/article/10.1088/1402-4896/ad95c7/meta
  166. Chuanqing Hao, Chengzhen Shen, Yufan Zhang, et al., The perplexing pH and concentration-dependent hydrogen production from formic acid catalyzed by iridium complexes in aqueous solutions, Int. J. Hyd. Energy, 95, 621 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924049401
  167. Tong Hao, Qian Zhou, Jinyuan Jiang, et al., Experimental and density functional theory calculation study on the NO2 adsorption and reduction by KOH activated biochar, Appl. Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0169433224023869
  168. Xiao-Tian Li, Sixuan Mi, Yuzhi Xu, et al., Discovery of New Synthetic Routes of Amino Acids in Prebiotic Chemistry, JACS Au (2024) https://pubs.acs.org/doi/full/10.1021/jacsau.4c00685
  169. An Ning, Jing Li, Lin Du, et al., Heterogenous Chemistry of I2O3 as a Critical Step in Iodine Cycling, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c13060
  170. Liangjie Wang, Zhengyi Sun, Jinrui Shi, et al., Selective oxidation of nitrogenous heterocyclic compounds by heat/peroxymonosulfate in phenol-rich wastewater, Water. Res. (2024) https://www.sciencedirect.com/science/article/pii/S0043135424017032
  171. Zhaoxin Li, Yang Zhang, Shili Zheng, et al., Enhancing Battery Performance through Solvation Structure Modulation of Iron–Chromium Electrolytes Using Guanidine Hydrochloride, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c01883
  172. Lan Yi, Jinwen Wang, Jixing Liu, et al., Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03453h/
  173. Jiping Tang, Baolin Hou, Zhi Li, et al., Adsorption-catalytic synergistic Fenton degradation of potassium butyl xanthate in flotation tailing wastewater by renewable iron-loaded sludge: Performance, kinetics and mechanism, Sep. Purif. Technol., 359, 130533 (2025) https://www.sciencedirect.com/science/article/pii/S1383586624042722
  174. Xin Liu, Yuxin Yan, Zhenyu Liu, Qingya Liu, Synthesis of ethylphenols and xanthenes via reaction of calcium carbide and phenol: experimental and theoretical studies, React. Chem. Eng. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/re/d4re00397g
  175. Zhigang Lu, Jianfeng Pan, Hong Zhang, et al., Quantum chemical study of trimethylindium and trimethylgallium gas-phase reaction pathways in InGaN MOCVD growth, J. Cryst. Growth (2024) https://www.sciencedirect.com/science/article/pii/S0022024824004305
  176. Xinyi Liu, Shuang Wu, Zhimeng Hao, et al., Regulating Interface Dipole Interaction between Ethers and Active Species toward Highly Stable Li-SPAN Batteries, Angew. Chem. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202416731
  177. Yuan Yao, Xinyue Zhang, Yingying Cao, et al., Single-Site Pd Regulated by π−π Stacking for High-Selectivity Cyclopropanation Reaction, J. Am. Chem. Soc. (2024) https://pubs.acs.org/doi/abs/10.1021/jacs.4c10860
  178. Zhangjun Huang, Ziqi Tang, Hong Tian, et al., Investigation of the interaction and nitrogen conversion mechanism during lignin/phenylalanine co-pyrolysis, J. Energy Inst. (2024) https://www.sciencedirect.com/science/article/pii/S1743967124003635
  179. Ledi Chen, Zaka Ullah, Houliang Sun, et al., Dramatic enhancement in lithium-ion battery capacity through synergistic effects of electronic transitions in light-assisted organic coordination cathode material Co(bpy)(dhbq)2, Energy Storage Mater. (2024) https://www.sciencedirect.com/science/article/pii/S2405829724007177
  180. Junliang Liu, Chuang Wu, Wei Yu , Liyong Xin, Pyrolysis mechanism of 1,1,1,2-tetrafluoroethane and 1,1,1,2-tetrafluoroethane/carbon dioxide as working fluids for transcritical power cycles: Insights from reactive force field molecular dynamics and density functional theory studies, J. Anal. Appl. Pyrolysis, 183, 106838 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024004935
  181. Kai Jia, Tiantian Lu, Yue Wu, et al., Using sodium alkyl sulfosuccinamate as an innovative collector for the selective separation of scheelite from calcite, Appl. Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0169433224023638
  182. Huan Ye, Zhaoyang Hu, Rongzhang Yin, et al., Electron transfer at birnessite/organic compound interfaces: mechanism, regulation, and two-stage kinetic discrepancy in structural rearrangement and decomposition, Geochim. Cosmochim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S001670372400526X
  183. Jinzhao Ji, Guangpeng Chen, Guichun Hong, et al., Removing a Trace Isomer in Propylene Glycol Methyl Ether via Reactive Separation, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c03114
  184. Yuanye Zhuang, Shiyang Bai, Meng Ge, et al., The efficient metal- and halogen-free polymer catalyst for the intensification on CO2 cycloaddition, Appl. Catal. A (2024) https://www.sciencedirect.com/science/article/pii/S0926860X24004411
  185. Ziyang Lu, Huijun Yang, Jianming Sun, et al., Conformational isomerism breaks the electrolyte solubility limit and stabilizes 4.9 V Ni-rich layered cathodes, Nat. Commun., 15, 9108 (2024) https://www.nature.com/articles/s41467-024-53570-1
  186. Nan Wang, Yi Li, Xiujie Cheng, et al., Property of waste bottle-grade polyethylene terephthalate restored by Ti-based catalysts, AIChE J. (2024) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18629
  187. Xin Ouyang, Senhua Chen, Qiling Chen, et al., Anti-inflammatory polyketides from Santalum album derived endophytic fungus Hypomontagnella sp. TX-09, Mycology (2024) https://doi.org/10.1080/21501203.2024.2397600
  188. Shuhang Li, Xianglin Liao, Zhinan Zhang, et al., Insights into the thermal stabilization mechanism of zeolitic imidazolate framework-8 for poly(vinyl chloride), Thermochim. Acta (2024) https://www.sciencedirect.com/science/article/pii/S0040603124002193
  189. Qilong Fang, Jun Fang, Yi Zhang, et al., Unraveling combustion chemistry of dimethyldiethoxysilane. II. A comprehensive study on the laminar flame propagation of ethoxysilane flame synthesis precursors, Combust. Flame, 270, 113795 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024005042
  190. Qilong Fang, Jun Fang, Wei Li, et al., Unraveling combustion chemistry of dimethyldiethoxysilane. I. A comprehensive pyrolysis investigation with insight into ethanol formation mechanism in combustion of ethoxysilane flame synthesis precursors, Combust. Flame, 270, 113794 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024005030
  191. Neil D. Tran, Alexander V. Mironenko, On the Redox Mechanism of Methanol Carbonylation on the Dispersed ReOx/SiO2 Catalyst, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/670b2bc851558a15efe679fa
  192. Nand Lal Verma, Shilendra Kumar, Mohit Kumar, et al., Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug, Spectrochim. Acta A, 326, 125263 (2025) https://www.sciencedirect.com/science/article/pii/S138614252401429X
  193. Jingcheng Sang, Yuuichi Orimoto, Yuriko Aoki, Photodegradation Pathways of Aliphatic Polyamide through Conical Intersection between Ground and Excited States, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c03615
  194. Wang Chuanhao, Ge Chen, Li Shiyuan, Density functional theory on the mechanism of NO reduction by hydroxyl groups during oxy-fuel combustion, Chem. Eng. Sci., 302, 120796 (2025) https://www.sciencedirect.com/science/article/pii/S0009250924010960
  195. Yun Dong, Yixian Yang, Yana Tao, et al., A Carbazole-based Fluorescent Probe with AIE Performance and a Large Stokes Shift for Peroxynitrite Detection and Imaging in Live Cells, J. Lumin. (2024) https://link.springer.com/article/10.1007/s10895-024-03961-w
  196. Guo-Wei Guan, Su-Tao Zheng, Yu Jiang, Qing-Yuan Yang, CdS Supporting the Growth of Cd-TCPP(Pt) for High Photocatalytic Hydrogen Evolution Rates under Visible Light and Sunlight, ACS Appl. Energy Mater. (2024) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c01793
  197. Ji Liu, Yuan-gu Xia, Huai-de Sun, et al., Experimental and DFT Analysis To Anchor the Role of SO2 in the Heterogeneous NO Reduction over a Char Surface: SOx-Mediated Oxygen Rearrangement, Energy Fuels (2024) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.4c03500
  198. Hua Sheng, Zhiyong Zhang, Yang Wang, et al., Floatable Artificial Leaf to Couple Oxygen-Tolerant CO2 Conversion with Water-Purification, ResearchSquare (2024) https://www.researchsquare.com/article/rs-5034862/v1
  199. Hongtao Chang, Yong Han, Wei Xu, et al., Electrically enhanced adsorption performance of functionalized aluminum-nitride nanotubes for removal of sulfate ions in water, J. Mol. Liq., 414, 126135 (2024) https://www.sciencedirect.com/science/article/pii/S0167732224021949
  200. Tianhua Cui, Huihua Gong, Li Ji, et al., Efficient Co-Upcycling of Glycerol and CO2 into Valuable Products Enabled by a Bifunctional Ru-Complex Catalyst, Chem. Commun. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cc/d4cc02436b/
  201. Xujian Wang, Haodong Liu, Jingyao Wang, et al., Enzyme Tunnel Dynamics and Catalytic Mechanism of Norcoclaurine Synthase: Insights from a Combined LiGaMD and DFT Study, J. Phys. Chem. B (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c04243
  202. Yangxia Han, Manchang Kou, Haixia Zhang, et al., Chiral fluorescent carbon dots for tyrosine enantiomers: Discrimination, mechanism and cell imaging, Sens. Actuat. B, 422, 136677 (2025) https://www.sciencedirect.com/science/article/pii/S0925400524014072
  203. Dag Kristian Sannes, Sri Harsha Pulumati, Egill Skúlason, et al., CO2 hydrogenation to methanol over Pt functionalized Hf-UiO-67 versus Zr-UiO-67, Phil. Trans. R. Soc. A, 382, 20230269 (2024) https://doi.org/10.1098/rsta.2023.0269
  204. Yuchen Zhou, Ingso Limbu, Mary J. Garson, Elizabeth H. Krenske, Conformational Sampling in Computational Studies of Natural Products: Why Is It Important? J. Nat. Prod. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.4c00852
  205. Xiaofan Shi, Yaqi Zhao, Ying Zhou, et al., The GaCl3-Catalyzed Knoevenagel Condensation To Achieve Acceptor–Donor–Acceptor Small-Molecule Acceptors: A DFT Mechanistic Study, J. Org. Chem. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c01806d
  206. Wei Yu, Chao Liu, Xijie Ban, et al., Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study, Energy, 310, 133253 (2024) https://www.sciencedirect.com/science/article/pii/S0360544224030299
  207. Jianzhi Xu, Zhen-Chao Long, Zuo-Chang Chen, et al., Disentangling the Catalytic Mechanisms of C60-Buffered Cu/SiO2 Catalyst for DMO-to-EG Conversion, ACS Catal., 14, 14733 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c03943
  208. Yingying Shu, Chaofan Wang, Zhengyong Huang, Jian Li, Enhanced Oxidation Stability of Natural Ester Transformer Oil by A Natural Antioxidant, 2024 IEEE International Conference on High Voltage Engineering and Applications (ICHVE) https://doi.org/10.1109/ICHVE61955.2024.10676099
  209. Wenbo Yuan, Tianyu Huang, Jianping Zhou, et al., High-efficiency and long-lifetime deep-blue phosphorescent OLEDs using deuterated exciplex-forming host, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66ea283bcec5d6c142620648
  210. Wenbo Yuan, Tianyu Huang, Jianping Zhou, et al., High-efficiency and long-lifetime deep-blue phosphorescent OLEDs using deuterated exciplex-forming host, ChemRxiv (2024) https://chemrxiv.org/engage/chemrxiv/article-details/66ea283bcec5d6c142620648
  211. Ran Tao, Bin Li, Yufeng Wu, et al., Experimental and density functional theory calculations on the pyrolysis characteristics and mechanism of polarizing film, the main organic component of waste liquid crystal display panels, J. Anal. Appl. Pyrol., 183, 106769 (2024) https://www.sciencedirect.com/science/article/pii/S0165237024004248
  212. Bin Zhang, Kun Yang, Danyang Liu, et al., Molecular Dynamics Simulation Model of Alkali Metal Reduction of Gaseous Halides and Reaction Mechanism Analysis, ACS Omega (2024) https://pubs.acs.org/doi/full/10.1021/acsomega.4c02889
  213. Jiangkun Hou, Shuanggen Wu, Weifeng Chen, et al., Dimerization of perfluoropropyl vinyl ether during the pyrolysis of hexafluoropropylene oxide dimer, J. Fluorine Chem. (2024) https://www.sciencedirect.com/science/article/pii/S002211392400112X
  214. Xiaoxue Xu, Shujie Yuan, Jinhu Li, Shengli Guo, Effect of pre-oxidation and cooling process on characteristics and mechanism of the coal re-ignition, Energy (2024) https://www.sciencedirect.com/science/article/pii/S0360544224029529
  215. Junpeng Yue, Hanpei Yang, Lei Zhou, et al., At least five: Benefit origins of potassium and sodium co-doping on carbon nitride for integrating pharmaceuticals degradation and hydrogen peroxide production, Appl. Catal. B, 361, 124599 (2025) https://www.sciencedirect.com/science/article/pii/S0926337324009135
  216. Xuan Huang, Hong Tian, Shan Cheng, et al., Effect of Lignin on Nitrogen-Containing Products from Amino Acid Pyrolysis of Bio-Oil, J. Eng. Thermophys., 45, 2502 (2024) http://jeth.magtechjournal.com/CN/PDF/1976
  217. Jing Li, An Ning, Ling Liu, Xiuhui Zhang, Atmospheric Bases-Enhanced Iodic Acid Nucleation: Altitude-Dependent Characteristics and Molecular Mechanisms, Environ. Sci. Technol. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c06053
  218. Mamta Pal, Anushree Maurya, Raj Shukla, et al., A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations, Mol. Simulat. (2024) https://www.tandfonline.com/doi/full/10.1080/08927022.2024.2397463
  219. Hao Dong, Tao Wang, Fengsheng Liu, et al., Unidirectional ice-templating for aerogel adsorbents: Excellent pore structure and high CO2 capture performance for direct air capture, Sep. Purif. Technol. (2024) https://www.sciencedirect.com/science/article/pii/S1383586624033276
  220. Jianwei Yang, Hengyu Xu, Jie Li, et al., Oxygen- and proton-transporting open framework ionomer for medium-temperature fuel cells, Science, 385, 1115 (2024) https://www.science.org/doi/abs/10.1126/science.adq2259
  221. Yang-Je Cheng, Jyun-Yi Lin, Tzenge-Lien Shih, Chung-Hung Hsieh, Single-crystal X-ray analysis of the diketo form of asymmetric curcuminoids and coupled with NMR insights into its β-Keto-enol tautomerization at ambient temperature, J. Chin. Chem. Soc. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202400236
  222. Ran Tao, Bin Li, Yufeng Wu, et al., Based on experiment and quantum chemical calculations: a study of the co-pyrolysis mechanism of polyesterimide enameled wires with polyvinyl chloride and the catalytic effect of endogenous metal Cu, Res. Environ. Sust. (2024) https://www.sciencedirect.com/science/article/pii/S2666916124000203
  223. Ji Liu, Yuan-gu Xia, Meng-fan Liu, et al., Theoretical and experimental insights into the effects of CO2 on the heterogeneous NO reduction over char surface: Gasification and CO2-mediated oxygen rearrangement, J. Environ. Chem. Eng., 12, 113976 (2024) https://www.sciencedirect.com/science/article/pii/S2213343724021079
  224. Panpan Li, En Zheng, Guanlin Li, et al., Stereodivergent access to non-natural α-amino acids via enantio- and Z/E-selective catalysis, Science, 385, 972 (2024) https://www.science.org/doi/abs/10.1126/science.ado4936
  225. X. Mary Josephine, R. Raj Muhamed, T. Gnanasambandan, et al., Synthesis, spectroscopic characterization, electronic elucidation, chemical reactivity, topological and molecular docking investigations of cefadroxil sulfoxide, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224019299
  226. Zhixuan Huang, Wanying Li, Suyan Xu, et al., A novel sponge-like composite biosorbent fabricated by sodium alginate and polyethyleneimine for uranium(VI) extraction from seawater, Int. J. Biol. Macromol., 279, 135004 (2024) https://www.sciencedirect.com/science/article/pii/S0141813024058094
  227. Ran Ran, Hanwen Yan, Guoliang Zhang, et al., Elucidating the Promotional Effects of the Al Element on the Catalytic Performance of Al–Cs/SiO2 for Methyl Methacrylate Synthesis via One-Step Aldol Condensation, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c01488
  228. Yubo Chen, Zhao Yang, Jie Li, et al., Research on the combustion characteristics of R1243zf and its binary mixtures with R134a and R13I1, Energy (2024) https://www.sciencedirect.com/science/article/pii/S0360544224027403
  229. Yingying Wang, Jiayi Guo, Chenqi Bai, et al., H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum, Surf. Sci. (2024) https://www.sciencedirect.com/science/article/pii/S0039602824001316
  230. Tong Xiaogang, Liu Qiangqiang, Zeng Xianguang, Chen Yuting, Matching Parameters for Vapor Deposition Process of Parylene C, J. Phys., 2821, 012003 (2024) https://iopscience.iop.org/article/10.1088/1742-6596/2821/1/012003/pdf
  231. Yongqi Pan, Shenyuan Zhao, Lijie Wang, et al., Large-scale production of cefazolin in a microreactor with a low impurity content and high yield, Chem. Eng. J., 497, 154887 (2024) https://www.sciencedirect.com/science/article/pii/S1385894724063782
  232. Simin Li, Hongyan He, Yanlei Wang, Predicting Heat Capacity of Molecular Fluids Using Interpretable Machine Learning Model, Ind. Eng. Chem. Res. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c02495
  233. DingWei Gan, XiangMin Lei, RenWu Zhou, et al., A plausible pathway to prebiotic peptides via amino acid amides on the primordial Earth, Earth Planet. Phys., 8, 1 (2024) https://doi.org/10.26464/epp2024050
  234. Huan Zhang, Xinyu Mao, Shuangli Du, et al., Micromechanism of the effect of coal functional groups on the catalytic/esterification reaction of acetic acid, J. Mol. Liq. (2024) https://www.sciencedirect.com/science/article/pii/S0167732224018555
  235. Zi-han Xu, Yu-wei Ding, Hui-min Xie, et al., Alkyl effects on charge recombination in copper electrolyte-based dye-sensitized solar cells: Insights for targeted molecular design towards high performance, Spectrochim. Acta A (2024) https://www.sciencedirect.com/science/article/pii/S1386142524011545
  236. Chenxiao Wang, Kui Liu, Yinghao Wu, et al., A-site doping of cobalt-free Ba1-xAxFeO3-δ (A=Ca, Sr) as cathode for proton-conducting ceramic cells, Int. J. Hyd. Energy, 83, 874 (2024) https://www.sciencedirect.com/science/article/pii/S0360319924033536
  237. Lin Li, Qing Pang, Binbin Chen, et al., A General Approach for the Synthesis of Cyanoisopropyl Bicyclo[1.1.1]pentane (BCP) Motifs by Energy Transfer Process, Org. Lett. (2024) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c02674
  238. Shen Li, Zhong-Xin Liu, Yin-Ning Zhou, Zheng-Hong Luo, Determining the Kinetic and Thermodynamic Parameters of Anionic Polymerization of Styrene Using Linear Free-Energy Relationship, Macromol. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/mren.202400021
  239. Jing Wang, Lei Zhuang, Enze Gao, et al., Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach, J. Phys. Chem. A (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c02966
  240. Li-Xiu Ran, Da-Wei Deng, Yun-Bo Li, et al., The Role of Cu Clusters on Two-Electron CO2 Reduction at SnS2 Surface: A First-Principles Study, J. Phys. Chem. C (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03960
  241. Bin Cui, Yuting Zheng, Hui Sun, et al., Catalytic enantioselective intramolecular hydroamination of alkenes using chiral aprotic cyclic urea ligand on manganese (II), Nat. Commun., 15, 6647 (2024) https://www.nature.com/articles/s41467-024-50757-4
  242. Jialiang Liang, Peng Zhen, Liping Liu, et al., Functional group-specific reduction of Cr(VI) by low molecular weight organic acids in frozen solution: Kinetics, mechanism and DFT calculation, Water Res., 265, 122221 (2024) https://www.sciencedirect.com/science/article/pii/S0043135424011205
  243. Jianbo Fu, Hui Ren, Xiaohan Liu, et al., Molecular revelation of the thermal decomposition mechanism of glycidyl azide polymer in nitrate esters matrix, Combust. Flame, 268, 113648 (2024) https://www.sciencedirect.com/science/article/pii/S0010218024003572
  244. Xiaoyang Liu, Shivani Kozarekar, Alexander Shaw, et al., Understanding ceiling temperature as a predictive design parameter for circular polymers, Cell Rep. Phys. Sci., 5, 101910 (2024) https://www.cell.com/cell-reports-physical-science/fulltext/S2666-3864(24)00146-2
  245. Ji-Feng Yang, Wan-Li You, Deng You, et al., Theoretical analysis of naproxen reaction with sulfate and hydroxyl radicals in the aqueous phase: investigating reactive sites and reaction kinetics, Chemosphere (2024) https://www.sciencedirect.com/science/article/pii/S0045653524018472
  246. Shaaban A. Elroby, Sobhi M. Gomha, Abdelwahed R. Sayed, et al., The Synthesis of 1,3,4-Thiadiazoles, 1,3,4-Selenadiazoles and Pyrazolo[3,4-d]pyrimidine Derivatives: Utility of hydrazonoyl bromide and DFT study, Results Chem, 9, 101666 (2024) https://www.sciencedirect.com/science/article/pii/S221171562400362X
  247. An Ning, Jiewen Shen, Bin Zhao, et al., Overlooked significance of iodic acid in new particle formation in the continental atmosphere, PNAS, 121, e2404595121 (2024) https://www.pnas.org/doi/abs/10.1073/pnas.2404595121
  248. Zhe Ding, Li Guo, Chao Hua, et al., Investigation of the Thermodynamic Characteristics of Low-Temperature Hydrogenation of silicon Tetrachloride, Silicon (2024) https://link.springer.com/article/10.1007/s12633-024-03085-7
  249. Mengyu Fu, Lixiang Sun, Qing’an Qiao, et al., Mechanism and thermal rate constant for the atmospheric oxidation of coumarin in the atmosphere, Comput. Theor. Chem., 1239, 114785 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24003244
  250. Hongxiang Zhang, Lihong Wei, Yuewen Sun, et al., Brønsted Acid Site Catalytic Role in Methane Dehydroaromatization over Mo/HZSM-5., ACS Catal., 14, 11591 (2024) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c02300
  251. Simin Li, Jinliang Zhang, Ju Liu, et al., Fluid_Thermo Database for Molecular Liquids and Ionic Liquids and Cluster Analysis on the Liquid Thermal Conductivity, J. Chem. Eng. Data (2024) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00234
  252. Qi Zhai, Kiyofumi Kurumisawa, Hegoi Manzano, et al., New insights in the adsorption behavior of triethanolamine on OPC by experimental and theoretical study, Cement Concrete Res., 184, 107610 (2024) https://www.sciencedirect.com/science/article/pii/S0008884624001911
  253. Wei Wang, Shiwei Deng, Jinzhong Lin, Defang Ouyang, Modeling on in vivo disposition and cellular transportation of RNA lipid nanoparticles via quantum mechanics/physiologically-based pharmacokinetic approaches, Acta Parm. Sin. B (2024) https://www.sciencedirect.com/science/article/pii/S2211383524002429
  254. David Dalmau, Juan V. Alegre-Requena, Integrating digital chemistry within the broader chemistry community, Trends in Chem. (2024) https://www.cell.com/trends/chemistry/abstract/S2589-5974(24)00117-5
  255. Xiao Zhang, Qing Xia, Xin Gao, et al., Efficient Synthesis of Organosulfur Compounds via Electrochemical Biomass Conversion, ResearchSquare (2024) https://www.researchsquare.com/article/rs-4674250/v1
  256. Ruihong Wang, Yi Zhao, Wenjun Xue, et al., Novel antioxidant peptides from soybean protein by employ computational and experimental methods and their mechanisms of oxidative stress resistance, J. Mol. Struct., 1318, 139284 (2024) https://www.sciencedirect.com/science/article/pii/S0022286024018003
  257. Zixuan Yang, Shuangfei Zhu, Le Zhang, et al., Impact of regioisomerism on unimolecular decomposition reactions of energetic materials: Quantum chemistry modeling of ICM-103 and NAPTO, Comput. Theor. Chem., 1239, 114722 (2024) https://www.sciencedirect.com/science/article/pii/S2210271X24002615
  258. Xijie Ban, Wei Yu, Chao Liu, et al., Thermal stability and pyrolysis mechanism of decamethyltetrasiloxane (MD2M) as a working fluid for organic Rankine cycle, Energy, 306, 132446 (2024) https://www.sciencedirect.com/science/article/pii/S0360544224022205
  259. Yang Long, Jinbao Huang, Weifeng Xu, et al., Mechanistic and kinetic insights into the thermal degradation of decabromodiphenyl ethane, Environ Pollut., 359, 124539 (2024) https://www.sciencedirect.com/science/article/pii/S0269749124012533
  260. Dacheng Wang, Huijin Mao, Zelian Zhao, et al., Reprogramming of the Aurantinin Polyketide Assembly Line to Synthesize Auritriacids by Excising an Atypical Enoyl-CoA Hydratase Domain, Adv. Sci. 2024, 2401708 (2024) https://doi.org/10.1002/advs.202401708
  261. Shengxian Xian, Ye Xie, Qing Xu, et al., Mechanism insight into the conversion between COS and thiophene during CO2 gasification of carbon-based fuels, Sci. Rep., 14, 15989 (2024) https://www.nature.com/articles/s41598-024-67180-w
  262. Xuyan Shen, Pan Feng, Yiwei Zhang, et al., Multi-step nucleation of C-S-H: DFT simulation on silicate oligomerization and Si(Qn) evolution dynamics, Const. Build. Mater., 439, 137372 (2024) https://www.sciencedirect.com/science/article/pii/S0950061824025145
  263. 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
  264. 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
  265. 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
  266. 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
  267. 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
  268. 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
  269. 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
  270. 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
  271. 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
  272. 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
  273. 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
  274. 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
  275. 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
  276. 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
  277. 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/
  278. 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
  279. 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
  280. 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
  281. 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
  282. 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
  283. 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
  284. 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
  285. 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
  286. 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
  287. 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
  288. 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
  289. 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
  290. 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
  291. 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
  292. 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/
  293. 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
  294. 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
  295. 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
  296. 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/
  297. 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
  298. 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
  299. 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
  300. 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
  301. 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
  302. 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
  303. 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
  304. 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
  305. 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
  306. 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
  307. 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
  308. 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
  309. 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
  310. 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
  311. 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
  312. 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
  313. 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
  314. 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
  315. 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
  316. 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
  317. 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
  318. 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
  319. 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
  320. 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
  321. 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
  322. 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
  323. 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
  324. 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
  325. 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
  326. 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/
  327. 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
  328. 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
  329. 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
  330. 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
  331. 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
  332. 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
  333. 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
  334. 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
  335. 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
  336. 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
  337. 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
  338. 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
  339. 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
  340. 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
  341. 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/
  342. 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
  343. 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
  344. 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
  345. 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
  346. 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
  347. 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
  348. 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
  349. 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
  350. 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
  351. 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
  352. 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
  353. 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
  354. 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
  355. 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
  356. 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
  357. 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
  358. 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
  359. 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
  360. 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
  361. 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
  362. 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
  363. 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
  364. 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
  365. 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
  366. 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
  367. 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
  368. 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
  369. 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
  370. 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
  371. 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
  372. 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
  373. 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
  374. 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
  375. 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
  376. 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
  377. 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
  378. 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
  379. 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
  380. 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
  381. Maria-Nefeli Antonopoulou, Glen R. Jones, Asja A. Kroeger, et al., Acid-triggered radical polymerization of vinyl monomers, Nat. Syn. (2024) https://www.nature.com/articles/s44160-023-00462-9.pdf
  382. Kaixuan Feng, Ruixiang Lin, Tingyu Chen, et al., Theoretical and experimental study on the N2O reduction by H2 over char decorated with transition metal at low temperatures, J. Environ. Chem. Eng. (2024) https://www.sciencedirect.com/science/article/pii/S2213343724000216
  383. Kaicheng Du, Yanan Liang, Zihao Song, et al., Monoterpenoid indole alkaloids from Melodinus axillaris W.T.Wang exhibit anti-inflammatory activities by inhibiting the NF-κB signaling pathways, J. Ethnopharmacol. (2024) https://www.sciencedirect.com/science/article/pii/S0378874124000709
  384. Wen Li, Wen Liu, Wendi Jia, et al., Dual-proton Conductor for Fuel Cells with Flexible Operational Temperature, Adv. Mater. (2024) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202310584
  385. Jianhong Liu, Yujie Yu, Jiyun Zhu, et al., Mechanistic study on the influence of hydrogen bonds on the removal paths of lignite ether bonds and phenolic hydroxyl groups in hydrothermal dewatering, Int. J. Coal Prep. Util. (2023) https://www.tandfonline.com/doi/abs/10.1080/19392699.2023.2297194
  386. Rui Zhang, Dong-Dong Wang, Lian-Yu Tang, et al., Salvirrane A-F, six undescribed nordrimane sesquiterpene derivatives from Salvia castanea Diels f. tomentosa Stib and their cytotoxic activities, Phytochem., 218, 113958 (2024) https://www.sciencedirect.com/science/article/pii/S0031942223003746
  387. Yong-Li Dong, Yu Jiang, Shuang Ni, et al., Ligand Defect-Induced Active Sites in Ni-MOF-74 for Efficient Photocatalytic CO2 Reduction to CO, Small (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202308005
  388. Yufeng Wu, Ran Tao, Bin Li, et al., New insights into brominated epoxy resin type WPCBs pyrolysis mechanisms: Integrated experimental and DFT simulation studies, Sci. Total Environ., 912, 169610 (2024) https://www.sciencedirect.com/science/article/pii/S0048969723082402
  389. Xin Su, Yijia Zhou, Lijia Liu, et al., Phytate-modified MOFs grown on carbon nanotubes for efficient adsorption of uranium(Ⅵ) from seawater, Sep. Purif. Technol. (2023) https://www.sciencedirect.com/science/article/pii/S1383586623030101
  390. Sri Harsha Pulumati, Dag Kristian Sannes, Christia R. Jabbour, et al., Mechanistic Insights in the Catalytic Hydrogenation of CO2 over Pt Nanoparticles in UiO-67 Metal–Organic Frameworks, ACS Catal. (2023) https://pubs.acs.org/doi/full/10.1021/acscatal.3c03401
  391. Ding Luo, Jia-Wen Zou, Jing-Hao Wang, et al., Undescribed matrine-type alkaloids from Sophora alopecuroides with anti-inflammatory activity, Phytochemistry (2023) https://www.sciencedirect.com/science/article/abs/pii/S0031942223003709
  392. Jie Ren, Aiqing Fang, Shungang Jiao, et al., Lignans from the leaves of Styrax japonicus and their anti-inflammatory activity, Fitoterapia (2023) https://www.sciencedirect.com/science/article/abs/pii/S0367326X23003490
  393. Manli Fu, Yuan Chen, Weihao Jin, et al., A donor-acceptor (D-A) conjugated polymer for fast storage of anions, Angew Chem. Int. Ed. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202317393
  394. Yu Chen, Qianru Zhang, Xinyu Zhang, et al., Structure and activity of new degraded products of limonoid from root bark of Dictamnus dasycarpus, and insights from broadened NMR spectra into self-aggregation of hydroxy acids, Arbian J. Chem. (2023) https://www.sciencedirect.com/science/article/pii/S1878535223009796
  395. Guangzheng Ma, Zihan Zhang, Zeping Lu, et al., Hydrophobic deep eutectic solvents-lipase synergistically catalyze the synthesis of Vitamin E succinate via hydrogen bonds, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223025187
  396. Liwei Ye, Xiaoyang Liu, Kristen B. Beckett, et al., Catalyst metal-ligand design for rapid, selective, and solventless depolymerization of Nylon-6 plastics, Chem (2023) https://doi.org/10.1016/j.chempr.2023.10.022
  397. Yanzhou Ding, Yiwen Zhu, Xia Yu, et al., Mechanistic and kinetic aspects of florfenicol degradation by radical OH: Chloride moiety resistance, Chem. Eng. J., 479, 147696 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1385894723064288
  398. Zhaoqiang Wang, Guixiang Ding, Juntao Zhang, et al., Critical role of hydrogen bond between microcrystalline cellulose and g-C3N4 enables highly efficient photocatalysis, Chem. Commun. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cc/d3cc04800d/
  399. Xuan Zhu, Yan Liu, Menglin Wang, et al., Boosting solar photothermal synergy for efficient overall water splitting based on Mg, Al codoped and Rh/Cr2O3/CoOOH coloaded SrTiO3, Chem. Eng. J., 479, 147636 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1385894723063672
  400. Matthew P. Confer, David A. Dixon, Acid Gas Capture by Nitrogen Heterocycle Ring Expansion, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c06094
  401. K. Deepakvijay, A. Prakasam, R. Arivazhagan, P.M. Anbarasan, Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule, Chem. Phys. Impact (2023) https://www.sciencedirect.com/science/article/pii/S2667022423002347
  402. Guoxun Zhu, Yan Lin, Wenxian Zhou, et al., Study of the electronic effect and quantitative spectra predictions of o-methoxyaniline-terminated monoazonaphthols: a combined experimental and DFT study, RSC Adv., 13, 33736 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra05518c
  403. Jacopo Lupi, Leandro Ayarde-Henr ́ıquez, Mark Kelly, Stephen Doole, Ab Initio and Kinetic Modelling of β-D-xylopyranose Under Fast Pyrolysis Conditions, Arxiv (2023) https://arxiv.org/pdf/2311.07983.pdf
  404. Zhenyingnan Zhang, Ang Li, Zhuohang Li, et al., A Kinetic Modeling and Engine Simulation Study on Ozone-Enhanced Ammonia Oxidation, SAE Technical Paper 2023-01-1639 (2023) https://doi.org/10.4271/2023-01-1639
  405. Weijiang Cheng, Na Li, Jingcheng Liu, et al., Solid Electrolyte Interface Film-Forming and Surface-Stabilizing Bifunctional 1,2-Bis((trimethylsilyl)oxy) Benzene as Novel Electrolyte Additive for Silicon-Based Lithium-Ion Batteries, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c10008
  406. Yuhui Li, Xinlang Yang, Yuanqin Yu, et al., Dependence of Intramolecular Hydrogen Bond on Conformational Flexibility in Linear Aminoalcohols, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c04674
  407. Qichao Zhang, Fang Zhang, Zhihang Wei, et al., Organocatalytic synthesis of δ-sultone-fused benzofurans by the tandem reaction of β-arylethenesulfonyl fluorides, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/60d9d25c926ad03435038632
  408. Yaosong Huang, Hao Chen, A detailed reaction mechanism for hexamethyldisiloxane combustion via experiments and ReaxFF molecular dynamics simulations, Int. J. Chem. Kin. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.21698
  409. E. S. Ashlin, G. Edwin Sheela, P. R. Babila, Synthesis, Antifungal Activity, Molecular Docking Studies, RDG Analysis, and DFT Computations on Structural Vibrational and Electronic Spectra of 3,5-Diamino-1,2,4-Triazolinium Picrate, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2266094
  410. ZanHui Fu, ChunFa Liao, Xu Wang, et al., Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt, Theor. Chem. Acc, 142, 115 (2023) https://link.springer.com/article/10.1007/s00214-023-03056-y
  411. Shuaijie Jiang, Yeteng Wang, Yuangang Xu, et al., Enhancing Stability in Polynitrogen Compounds: Mechanisms and Strategies, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c00832
  412. Erwei Leng, Li Yang, Tiantian Wang, et al., Mechanistic study on levoglucosan condensation and decomposition in the condensed phase during cellulose pyrolysis, Fuel, 358, 130109 (2024) https://www.sciencedirect.com/science/article/abs/pii/S0016236123027230d
  413. Junhong Liu, Haifeng Wu, Yuanxi Liu, Zhen-Gang Wang, Colorimetric Sensor Based on the Oxidase-Mimic Supramolecular Catalyst for Selective and Sensitive Biomolecular Detection, ACS Appl. Mater. Interfaces (2023) https://doi.org/10.1021/acsami.3c09940
  414. Mingxian Ning, Xunchao Zhang, Lihua Kang, Mingyuan Zhu, DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction, Comput. Theor. Chem., 1230, 114359 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2210271X23003419
  415. Wei Yu, Chao Liu, Luxi Tan, et al., Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study, Energy, 284, 129289 (2023) https://www.sciencedirect.com/science/article/abs/pii/S036054422302683X
  416. Jinyu Zeng, Duoduo Chen, Jing Zhu, et al., Phosphate recovery using activated sludge cyanophycin: Adsorption mechanism and utilization as nitrogen-phosphorus fertilizer, Chem. Eng. J., 476, 146607 (2023) https://www.sciencedirect.com/science/article/abs/pii/S138589472305338X
  417. Xude Yu, Hengyuan Liu, Sida Ling, et al., Microfluidic Printing of Vertically-Oriented Nanosheets/MOFs Hetero-Interface for Intensive Pseudocapacitive Storage, Small (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202305396
  418. Guanlun Sun, Zhenyu Zhao, Shengjie Sun, et al., Vapor-liquid phase equilibria behavior prediction of binary mixtures using machine learning, Chem. Eng. Sci., 282, 119358 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0009250923009144
  419. Zilin Gao, Wenbo Huang, Manli Liu, et al., Highly efficient construction of multi-substituted aminopyrazoles derivatives via iodine-mediated three-components reaction as potential anticancer agents, Green Chem. Lett. Rev., 16, 2264324 (2023) https://doi.org/10.1080/17518253.2023.2264324
  420. Qiang Gao, Yutong Shi, Huimin Wen, et al., Asepterpenedol A, a novel indole sesquiterpene with a rare 7/6/5/5/6/6-hexacyclic scaffold from a marine-derived fungus Chloridium sp. NBU3282, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023018136
  421. S. Pushpam, V. Sheelarani, S. Christopher Jeyaseelan, A. Milton Franklin Benial, Spectroscopic, Quantum Chemical and Molecular Docking Studies on N-(9H-Purin-6-yl) Benzamide: A Potent Antimalarial Agent, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2259051
  422. Xin Liu, Fuqi Yuan, Yue Pan, et al., Direct synthesis of C2-C4 alcohols with methanol and CaC2 by tandem reactions, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723049811
  423. Ying Gao, Yuang Wang, Yue Jiang, et al., Insights into aromatic methyl groups in the hydrothermal aqueous phase to enhance the efficiency of sludge gasification for hydrogen production, Chem. Eng. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0009250923008849
  424. Ran Tao, Bin Li, Yufeng Wu, et al., Pyrolysis mechanism and recycling strategy of end-of-life photovoltaic modules based on the experiment and the density functional theory, Polym. Degrad. Stab. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0141391023002951
  425. Lian Duan, Tianyu Huang, Qi Wang, et al., Boosting the Efficiency and Stability of Blue TADF Emitters by Perdeuteration, Research Square (2023) https://www.researchsquare.com/article/rs-3354760/v1
  426. Yinwu Li, Huayu Liang, Yubang Liu, et al., Unraveling the Role of Silyl and Silane in Si–Ni Catalysts for Hydrogenation, ACS Catal., 13, 13008 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c03329
  427. Youlu Pan, Jingli Min, Yanwen He, et al., The acylation with aldehydes via dual C-H activations by combining photocatalysis and palladium catalysis, Mol. Catal., 550, 113542 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2468823123006259
  428. Suocheng Chi, Yingzhe Yu, Minhua Zhang, Theoretical Insights into Midchain Radicals and Branching Characteristics in Solution Copolymerization of Ethylene and Vinyl Acetate, J. Phys. Chem. B (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c04570
  429. Mohamed Bensebaa, Mebarek Boukelkoul, Ömer Tamer, et al., Theoretical Investigation of Structural, Spectroscopic (IR, 1H and 13C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate, Polycycl. Aromat. Comp. (2023) https://www.tandfonline.com/doi/abs/10.1080/10406638.2023.2254906
  430. Zehua Bai, Beibei Wang, Jingjing Bian, et al., Antibacterial and osteogenic activities of thiolated and aminated yttria-stabilized tetragonal zirconia polycrystal with tolerance to low temperature degradation, Ceram. Int. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0272884223027396
  431. Xiangze Meng, Guangxuan Jin, Rui Yang, A quantum chemical and molecular dynamics simulation study on photo-oxidative aging of polyethylene: Mechanism and differences between crystalline and amorphous phases, Polym. Degrad. Stab., 217, 110536 (2023) https://www.sciencedirect.com/science/article/pii/S0141391023002860
  432. Ran Liu, Wenfeng Shen, Theoretical Study on the Rate Constant of Spin-forbidden Reaction SO2+O(3P) (+M)→SO3 (+M), ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202301740
  433. Junfeng Teng, Fang Zong, Zhe Zhang, et al., Measurement, Correlation, and Analysis of the Solubility of Triethylamine Hydrochloride in ten Pure Solvents, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223018469
  434. Shengxian Xian, Qing Xu, Haowei Li, Mechanism Insight into the Conversion between H2S and Thiophene during Coal Pyrolysis: A Theoretical Study, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c04847
  435. Kaicheng Du, Xingyao Li, Changwei Zheng, et al., Monoterpenoid indole alkaloid dimers from the Melodinus axillaris induce G2/M phase arrest and apoptosis via p38 MAPK activation in HCT116 cells, Bioorg. Chem., 140, 106841 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0045206823005023
  436. Andie R Delaney, Asja A Kroeger, Michelle L Coote, Annie L. Colebatch, Oxidative Addition and β-hydride Elimination by a Macrocyclic Dinickel Complex: Observing Bimetallic Elementary Reactions, Chem. Eur. J. (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202302366
  437. Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Simultaneously regulating absorption capacities and antioxidant activities of four stilbene derivatives utilizing substitution effect: A theoretical and experimental study against UVB radiation, Spectrochim. Acta A, 304, 123325 (2024) https://www.sciencedirect.com/science/article/abs/pii/S1386142523010107
  438. Yong Han, Yufeng Ni, Xiaoqiang Guo, Tifeng Jiao, Insights into the mechanism of electric field regulating hydrogen adsorption on Li-functionalized N-doped defective graphene: A first-principles perspective, Fuel., 357, 129655 (2023) https://www.sciencedirect.com/science/article/abs/pii/S001623612302269X
  439. Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Can Catenated Nitrogen Compounds with Amine-like Structures Become Candidates for High-Energy-Density Compounds? J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c01225
  440. Tian-Ming Lv, Jin-Ling Han, Qiu-Lin Yan, et al., Discovery of the Caged-Vibsane Norditerpenoids with Unprecedented Chemical Architectures and Exploration of Their Various Acid Tolerances, J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c01115
  441. Wenwen Fan, Yi Cheng, Mingxia Feng, et al., Lanthanide Metal–Organic Framework Isomers with Novel Water-Boosting Lanthanide Luminescence Behaviors, ACS Appl. Mater. Interfaces (2023) https://pubs.acs.org/doi/abs/10.1021/acsami.3c10272
  442. Jian Gao, Zhengning Xu, Runlong Cai, et al., Molecular identification of organic acid molecules from α-pinene ozonolysis, Atmosph. Environ. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1352231023004788
  443. Xianpeng Zhang, Shuang Shen, Xinling Liu, et al., Zn2+-Induced aggregation of a water-soluble iridium complex enhances aggregation-induced emission for intracellular Zn2+ imaging, Sens. Actuat. B, 394, 134457 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0925400523011723
  444. Guoao Li, Zhenxing Li, Liuzhou Gao, et al., Combined Molecular Dynamics and Coordinate Driving Method for Automatically Searching Complicated Reaction Pathways, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp02443a
  445. Mingzu Liu, Xiuxiu Zhao, Zefeng Ma, et al., An alkylation route for developing novel liquid aviation fuels from α-pinene and mixed isobutane/isobutene, Chem. Eng. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0009250923007303
  446. Saeedreza Emamian, Mousa Soleymani, Synthesis of tetrazoles through a domino reaction: A molecular electron density theory study of energetics, selectivities, and molecular mechanistic aspects, J. Mol. Graph. Model. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1093326323001948
  447. Jie Guo, Hang Yin, Wentian Zhang, et al., Turn on the luminescence channel by the suppression of conical intersection process for the sulfur-containing hydrogen-bonded molecules, Dyes Pigments (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823005272
  448. Jiabao Hu, Shunping Shi, Xia Li, et al., Reaction mechanism of ZrAln (n=1-4) clusters and water molecules: A density functional theory study, Mater. Today Commun. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2352492823014915
  449. Yunze Zhao, Huifang Xing, Meng Rong, et al., Quantum calculation assisted efficient lithium extraction from unconventional oil and gas field brine by β-diketone synergic system, Desalination (2023) https://www.sciencedirect.com/science/article/abs/pii/S0011916423005222
  450. Tanlong Zhou, Shunli Wang, Wanqin Zhang, et al., Polyhydroxyalkanoates production from lactic acid fermentation broth of agricultural waste without extra purification: The effect of concentrations, Environ. Technol. Innovat. (2023) https://www.sciencedirect.com/science/article/pii/S2352186423003073
  451. Yan Zhang, Hao Lin, Aixin Yu, et al., Migration mechanism of atrazine in the simulated lake icing process at different freezing temperatures based on density function theory, J. Environ. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001074223003315
  452. Shuai Zhang, Yongjin Wang, Hanchu Huang, Derong Cao, A Strategy for Controlling the Polymerizations of Thiyl Radical Propagation by RAFT Agents, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202308524
  453. Ya-Min Guo, Hao Wang, Jin-Rong Yang, et al., Synthesis of 2,3-Fused Quinazolinones via the Radical Cascade Pathway and Reaction Mechanistic Studies by DFT Calculations, J. Org. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c03050
  454. Zhujun Liu, Xinning Dai, Jun He, et al., Unraveling the thallium immobilization in CuO/PMS system, Chem. Eng. J., 472, 144869 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723036008
  455. Fan-Zhi Bu, Yue-Ming Yu, Min Zhang, et al., Directed Self-Assembly with Gallic Acid Provides First Phenolic Acid Cocrystals for the Antiviral Drug Acyclovir toward Increasing Pharmaceutical Features and Synergy: A Theoretical and Experimental Integration Research, Cryst. Growth Des. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.3c00489
  456. Melisa Alkan, Haley K. Banovetz, Mark S. Gordon, Levi M. Stanley, Computational and Mechanistic Studies of Pd-Catalyzed Alkene Carboacylation via Ester C–O Bond Activation, ACS Catal., 13, 9766 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c01405
  457. Saeedreza Emamian, Majid Salami, Diels-Alder Reaction of Oxazolidine-fused Butadienes Toward Alkenes: Shedding Light on the Energetics, Selectivities, and Molecular Mechanistic Aspects by a Density Functional Theory Study, ChemistrySelect (2023) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202300710
  458. Yajie Zhang, Changjiao Shang, Chaofan Sun, Lingling Wang, Understanding prominent effects of the intramolecular hydrogen bond on the photophysical properties and antiradical abilities of six flavonoids, J. Mol. Liq., 386, 122534 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223013387
  459. Chang Liang, Xiaopei Zhang, Weifeng Liu, et al., Thermo-responsive ion imprinted polymer on the surface of magnetic carbon nanospheres for recognizing and capturing low-concentration lithium ion, Miner. Eng., 201, 108210 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0892687523002248
  460. Wenyan Jia, Maoshuai Li, Mingchan Chen, et al., Mechanistic insight into epoxide methoxycarbonylation catalyzed by Co complexes, 547, 113303 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2468823123003875
  461. Qiyang Lin, Shuai Wang, Xin Ma, et al., O-Isobutyl-N-hydroxyethyl Thionocarbamate: Molecular Behavior and Flotation Mechanism to Chalcopyrite, Ind. Eng. Chem. Res. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.3c01029
  462. Tian Lu, Qinxue Chen, A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory, ChemRxiv (2023) https://doi.org/10.26434/chemrxiv-2023-n79rz
  463. Feng Tang, Yong Chi, Zhong-xu Zhu, et al., Mechanisms and rate constant calculation for pyrolysis/gasification of C3 chain hydrocarbons, J. Chem. Eng. Chin. Univ. (2023) http://www.xml-data.org/GXHXGCXB/html/9e45f9d9-04d0-41d6-9786-d629dc401fc4.htm
  464. Shen Li, Chao Bian, Zhong-Xin Liu, et al., Identifying the essential roles of light and sonication in dual-stimuli regulated bulk atom transfer radical polymerization by multiscale simulation, AIChE J. (2023) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18155
  465. Linshan Liu, Yang Liu, Zhuxia Zhang, Taishan Wang, Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y3N@C80 and Figure-of-Eight Nanoring, ACS Omega (2023) https://pubs.acs.org/doi/full/10.1021/acsomega.3c02049
  466. Han Chen, Yao Jie, Hong Yan, et al., Numerical simulation and validation of reaction mechanism for the Siemens process in silicon production, J. Cryst. Growth (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022024823002403
  467. Xudong Zhou, Yujie Guo, Lei Shi, et al., Degradation pathways and mechanisms insight of indigo and shikonin with experiments and quantum chemical calculations, Dyes Pigments, 218, 111455 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0143720823003819
  468. Jinbin Lai, Ting Tang, Xiaodong Du, et al., Oxidation of 1,3-diphenylguanidine (DPG) by goethite activated persulfate: Mechanisms, products identification and reaction sites prediction, Environ. Res. (2023) https://www.sciencedirect.com/science/article/abs/pii/S001393512301112X
  469. Lei Tang, Jingyu Ran, Xinyuan Bu, et al., Effect of Pd doping on CH4 oxidation mechanism over Pt clusters: A systematic DFT study, Mol. Catal., 546, 113208 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2468823123002924
  470. Emmanuel Israel Edache, Adamu Uzairu, Paul Andrew Mamza, et al., Methimazole and propylthiouracil Design as a Drug for Anti-Graves' Disease: Structural Studies, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking, Molecular Dynamics Simulations, and Design as a Drug for Anti-Graves' Disease, J. Mol. Struct. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0022286023010074
  471. Qiang Ren, Juming Liu, Zhilin Yang, Qi Yang, Boosting transformation of dissolved oxygen to superoxide radical: function of P25, Water Environ. Res. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/wer.10898
  472. Jinyun Zheng, Xinxin Liu, Wenbin Li, et al., Green Synthesis of Novel Conjugated Poly (perylene diimide) as Cathode with Stable Sodium Storage, NanoResearch (2023) https://www.sciopen.com/article_pdf/1661634992397860865.pdf
  473. Yi-Feng Chen, Sheng Su, Ya-Wei Song, et al., Experimental and DFT study on the relationships between the evolution mechanism of PAHs and NOx precursors during coal pyrolysis, Combust. Flame, 254, 112846 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0010218023002274
  474. Mengjin Zhou, Xiaomin Qiu, Yajuan Qu, et al., Separation mechanism and thermodynamic phase behavior of n-propanol/p-xylene azeotrope from petrochemical wastewater by green solvents, J. Mol. Liq. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223009595
  475. Na Shan, QingQing Wang, Tao Gao, Gas-phase reaction process of water activated by bare and Oxo-Ligated protactinium ions, Chem. Phys. Lett., 825, 140606 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0009261423003111
  476. Chunwei Liu, Zuo Tong How, Yue Ju, et al., Experimental and theoretical insight into carbamazepine degradation by chlorine‐based advanced oxidation processes: Efficiency, energy consumption, mechanism and DBPs formation, J. Environ. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001074223002115
  477. Chang Liu, Leqian Song, Shuai Cao, et al., Green synthesis of 2-hydroxypropyl-β-cyclodextrin polymers crosslinked by citric acid for highly efficient removal of methylene blue, Polymer (2023) https://www.sciencedirect.com/science/article/abs/pii/S0032386123003737
  478. Nan Wu, An Ning, Ling Liu, et al., Methanesulfonic acid and iodous acid nucleation: a novel mechanism of marine aerosols, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp01198d/
  479. Wenping Li, Jiafu Shi, Yu Chen, et al., Nano-Sized Mesoporous Hydrogen-Bonded Organic Frameworks for in situ Enzyme Immobilization, Chem. Eng. J. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1385894723023409
  480. Pengcheng Shi, Yingdan Zhu, Haibing Xu, et al., Insights into the carbonization mechanism of PAN-derived carbon precursor fibers and establishment of a kinetics-driven accelerated reaction template for atomistic simulation, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05196f/
  481. Da Sheng, Lingjun Bu, Shumin Zhu, et al., Pre-oxidation coupled with charged covalent organic framework membranes for highly efficient removal of organic chloramines precursors in algae-containing water treatment, Chemosphere, 333, 138982 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0045653523012493
  482. Tian Meng, Yilin Guo, Jingwei Chen, Jiaqiang E, Exploring detailed microcosmic mechanisms of sodium chloride deposition in supercritical water reactors from the aspect of solvation structure: A combination of MD and QM simulations, J. Mol. Liq., 383, 122118 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732223009212
  483. Jianzhang Gao, Jiaqi Chen, Huitao Lv, et al., Electrocatalytic and green system coupling strategy for simultaneous recovery and purification of uranium from uranium-containing wastewater, J. Environ. Manage., 342, 118151 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0301479723009398
  484. Pingping Sun, Devesh R Kripalani, Weijie Chi, Molecular Principles of the Excited-State Intramolecular Thiol Proton Transfers in 3-thiolflavone Derivatives, Chem. Asian J. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202300314
  485. Fangjing Mu, Hao Wang, Zhanhang He, et al., Theoretical Study on the Potential Existing Forms and Microwave Rotational Spectrum of Short-Chain Fatty Acids in Interstellar Space, Arxiv (2023) https://arxiv.org/ftp/arxiv/papers/2305/2305.04762.pdf
  486. Zhiyou Wei, Hongguang Xu, Xiling Xu, et al., Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters, J. Chem. Phys., 158, 174311 (2023) https://doi.org/10.1063/5.0146319
  487. Rui Wang, Ziqi Zhang, Jinquan Suo, et al., Metal-and Pyrolysis-Free Ionic Covalent Organic Framework Nanosheet for Efficient Oxygen Evolution Reaction, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/645304b627fccdb3ea73c36e
  488. Bin Wang, Chunying Rong, Ming Lei, et al., Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)–PNP–Pincer Complex, Inorg. Chem. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c00553
  489. Baoli Zhang, Haifeng Wu, Shan Li, et al., Enzyme-Mimetic Photo-decarboxylation Based on Geometry-Dependent Supramolecular Association, ACS Catal., 13, 6763 (2023) https://pubs.acs.org/doi/abs/10.1021/acscatal.3c01669
  490. Yanyan Liao, Shunmin Zhang, Xuefeng Jiang, Construction of Thioamide Peptides from Chiral Amino Acids, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/10.1002/anie.202303625
  491. Liwei Ye, Xiaoyang Liu, Kristen Beckett, et al., Catalyst Design to Address Nylon Plastics Recycling, ChemRxiv (2023) https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6448089f83fa35f8f63ce256/original/catalyst-design-to-address-nylon-plastics-recycling.pdf
  492. Ziyi Wang, Weigen Chen, Tianyi Sang, et al., Fullerenol-based Toxic Fluoride Gas Sensing: A Promising Way to Monitoring Li-ion Battery Status, Surf. Interf. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2468023023002638
  493. Xiaodong Du, Haoliang Li, Jiahao Liang, et al., Hydrogen-Donor-Controlled Polybrominated Dibenzofuran (PBDF) Formation from Polybrominated Diphenyl Ether (PBDE) Photolysis in Solutions: Competition Mechanisms of Radical-Based Cyclization and Hydrogen Abstraction Reactions, Environ. Sci. Technol. (2023) https://pubs.acs.org/doi/abs/10.1021/acs.est.2c08003
  494. Zhenpeng Zhang, Hailin Yin, Yanlei Shang, Sheng-Nian Luo, Accurate rate constants for barrierless dissociation of ethanol: VRC-VTST and SS-QRRK calculations with the cheaper DFT method, Chem. Phys. Lett. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0009261423002270
  495. Ke Du, Yang Wang, Infinitenes as the Most Stable Form of Cycloarenes: The Interplay among π Delocalization, Strain, and π–π Stacking, J. Am. Chem. Soc. (2023) https://doi.org/10.1021/jacs.3c01644
  496. Xu Zhang, Zhongchao Zhou, Rui Xu, et al., Reaction mechanism of nickel sulfide atomic layer deposition using bis(N,N′-di-tert-butylacetamidinato)nickel(II) and hydrogen sulfide, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05450g/
  497. Kaiyu Zhang, WeiSheng Yu, Xiaolin Ge, et al., DFT insight of hydroxide degradation pathways for heterocyclic quaternary ammonium cations in anion exchange membranes, J. Membrane Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0376738823003289
  498. Alfian Ma'arif, Ekky Haqindytia Saputra, Reza Alayi, Electricity power monitoring based on internet of things, Signal and Image Processing Letters (2023) https://simple.ascee.org/index.php/simple/article/view/48
  499. Farshad Shiri, Alireza Ariafard, Factors Influencing the Chemoselectivity of Pd(OAc)2- Catalyzed Cyclization Reactions Involving 1,6-Enynes as a Substrate and PhI(OAc)2 as a Reagent, Chem. Eur. J. (2023) https://doi.org/doi.org/10.1002/chem.202300115
  500. Yaoyao Li, Wei Chen, Tianyu Lei, et al., Reconstruction Suppressed Solid-Electrolyte Interphase by Functionalized Metal-Organic Framework, Energy Storage Mater. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2405829723001447
  501. Qi Xu, Liang Liu, Hengtong Xia, et al., Nanoarchitectonics of Co9S8/Zn0.5Cd0.5S nanocomposite for efficient photocatalytic hydrogen evolution, Coll. Surf. A, 667, 131404 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0927775723004880
  502. Xiaokun He, Yuan Xue, Ran Zuo, Gas-Phase reaction mechanism of InN MOVPE: A systematic DFT study, J. Cryst. Growth, 612, 127197 (2023) https://www.sciencedirect.com/science/article/pii/S0022024823001239
  503. Ben He, Yun Yu, Xun Gong, et al., Mechanism of acid-catalyzed pyrolysis of levoglucosan: Formation of anhydro-disaccharides, Fuel, 345, 128242 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236123008554
  504. Jiangxue Ning, Qinyuan Qiu, Haixia Ma, Liyu Chen, Development and catalytic mechanism of ionic liquid catalysts for polyoxymethylene dimethyl ethers, Chem. Phys. Lett. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0009261423001768
  505. Xiaohua Yang, Xiangyang Liu, Jinhui Han, et al., Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study, J. Phys. Chem. B (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c00475
  506. Hualei zhang, Zheng Lin, Pinit Kidkhunthod, Jia Guo, Stable Immobilization of Nickel Ions on Covalent Organic Frameworks for Panchromatic Photocatalytic Hydrogen Evolution, Angew. Chem. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202217527
  507. Chenggen Zhang, Shuyuan Yu, Fei Wang, et al., Insights into the Three-Component Coupling Reactions of Aldehydes, Alkynes, and Amines Catalyzed by N-heterocyclic Carbene Silver: A DFT Study, Catalysts, 13, 646 (2023) https://doi.org/10.3390/catal13040646
  508. Qi Cheng, Wenxin Yan, Tian Li, et al., Insights into the regioselectivity and diastereoselectivity of the Nazarov cyclization of 3-alkenyl-2-indolylmethanol with tryptophol, Org. Chem. Front. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/qo/d2qo01896a/
  509. Rongchuan Su, Zhenmei Huang, A Series of Singlet-Triplet InVerted TADF Fluorescent Probes with High Stability, Low Molecular Weight, and Synthesis Accessibility, Adv. Theory Simulat. (2023) https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202200863
  510. Study on the pyrolysis characteristics and reaction mechanisms of WLED packaging materials, J. Anal. Appl. Pyroly., 170, 105935 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0165237023000797
  511. Qiang Wu, Yuansheng Wang, Yunye Liang, Simulation and quantitative characterisation of polyvinyl alcohol grafted ethylenediamine tetraacetic acid chelating material, Mater. Today Commun. (2023) https://www.sciencedirect.com/science/article/abs/pii/S2352492823004117
  512. J. Lupi, M. Kelly, A. O’Shea, et al., Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/6400cfeb37e01856dc082d26
  513. Xinbo Yang, Nan Li, Yuchuan Li, Siping Pang, Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups, Int. J. Mol. Sci., 24, 3918 (2023) https://doi.org/10.3390/ijms24043918
  514. X. Wang, W.L. Xu, Y.Y. Li, et al., In-depth unveiling the interfacial adsorption mechanism of triazine derivatives as corrosion inhibitors for carbon steel in carbon dioxide saturated oilfield produced water, J. Coll. Interf. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S0021979723001923
  515. Yaxin Feng, Chenhui Jin, Qiang Xue, et al., Potassium Permanganate and Sodium Silicate Co‑modified Bamboo Charcoal for Efficient Treatment of Ammonia Nitrogen Pollution in Rare Earth Mines: Performance and Mechanism, Water Air Soil Pollut., 234, 109 (2023) https://doi.org/10.1007/s11270-022-06020-x
  516. Yang Liu, Wangchang Li, Peiying Li, et al., Theoretical exploration of noncovalent interactions in Sc2C2@C2n (n = 40, 41, and 42)⊂[12]CPP, PF[12]CPP, RSC Adv., 13, 4553 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra08153a
  517. Chunlin Xu, Dong Wang, Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors, ChemRxiv (2023) https://chemrxiv.org/engage/chemrxiv/article-details/63db374eab681c2c9d29411e
  518. Xuan Zheng, Nairong Yang, Yanjun Hou, Kaicong Cai, Dissecting amide-I vibrations in histidine dipeptide, Spectrochim. Acta A (2023) https://www.sciencedirect.com/science/article/pii/S1386142523001099
  519. Shiyao Niu, Xiaoqing Wu, Qifeng Hou, et al., Theoretical Kinetic Studies on Thermal Decomposition of Glycerol Trinitrate and Trimethylolethane Trinitrate in the Gas and Liquid Phases, J. Phys. Chem. A (2023) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c07282
  520. Chunjian Tan, Shaogang Wang, Huiru Yang, et al., Understanding the interaction of nucleotides with UVC light: an insight from quantum chemical calculation-based findings, Phys. Chem. Chem. Phys. (2023) https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05054d/
  521. Xin-bo Yang, Chen-hui Jia, Xiang-yan Miao, et al., Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks, RSC Adv., 13, 2600 (2023) https://pubs.rsc.org/en/content/articlehtml/2023/ra/d2ra06646g
  522. Yuxuan Sun, Liu Wang, Yangyang Ni, et al., 3D printing of thermosets with diverse rheological and functional applicabilities, Nat. Commun., 14, 245 (2023) https://www.nature.com/articles/s41467-023-35929-y
  523. Ji Liu, Yuan-Gu Xia, Yang-Wen Wu, et al., Microscopic mechanism for the effect of potassium on heterogeneous NO–char(N) interaction: A theoretical account, Fuel Proc. Technol., 242, 107657 (2023) https://www.sciencedirect.com/science/article/pii/S037838202300005X
  524. Zhongxu Zhu, Feng Tang, Yuqi Jin, et al., Computational study on the chain cracking mechanisms and rate constants of C2 chain hydrocarbons during pyrolysis/gasification, Journal of Fuel Chemistry and Technology (2023) http://rlhxxb.sxicc.ac.cn/cn/article/doi/10.19906/j.cnki.JFCT.2022048
  525. Nyiang Kennet Nkungli, Aymard Didier Tamafo Fouegue, Stanley Numbonui Tasheh, et al., In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study, Mol. Diversity (2023) https://link.springer.com/article/10.1007/s11030-022-10594-3
  526. Yue Lu, Fangyi Liang, Fanzhi Qin, et al., Tourmaline guiding the electric field and dechlorination pathway of 2,3-dichlorophenol by Desulfitobacterium hafniense, J. Environ. Sci. (2023) https://www.sciencedirect.com/science/article/abs/pii/S1001074222006489
  527. Xu Li, Shanshan Dong, Ting Fan, et al., Role of Chiral Skeleton in Chiral Phosphoric Acids Catalyzed Asymmetric Transfer Hydrogenation: A DFT Study, Catalysts, 13, 98 (2023) https://doi.org/10.3390/catal13010098
  528. Feng Tang, Zhongxu Zhu, Chunlai Xu, et al., Effects of steam and CO2 on gasification tar composition and evolution of aromatic compounds, Waste Manag., 157, 219 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0956053X22006079
  529. Jianfeng Zhu, Hongwu Wang, Abing Duan, Yanqiong Wang, Mechanistic insight into the degradation of ciprofloxacin in water by hydroxyl radicals, J. Hazard. Mater. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0304389422024724
  530. Dual functions of cyclo[18]carbon in desensitizing and sensing two powerful energetic molecules DNTF and ICM103, Mater. Today Commun., 34, 105206 (2023) https://www.sciencedirect.com/science/article/abs/pii/S2352492822020475
  531. Tenglong Lv, Minggao Xu, Wei He, et al., An experimental and kinetic modeling study on pyrolysis of chlorobenzene, Combust. Flame, 248, 112548 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0010218022005569
  532. Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation, J. Mol. Liq., 370, 121054 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0167732222025934
  533. Jingjing Li, Jinzhao Wang, Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes exploits a PTSA-assisted NH-Pd mechanism: a DFT mechanistic study, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp04231b
  534. Yang Yu, Hao Liu, Juan Chen, Transformation and capture mechanism of selenium in sludge gasification: Modeling and density functional theory study, Fuel (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122037930
  535. Lipeng Su, Jiankun Zhuo, Hao Liu, et al., Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field, Fuel, 335, 126919 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236122037437
  536. Zhongchao Zhou, Xu Zhang, Rui Xu, et al., Atomic/molecular layer deposition mechanism of alucone organic–inorganic hybrid materials, Mater. Today Commun., 34, 105061 (2023) https://www.sciencedirect.com/science/article/abs/pii/S235249282201902X
  537. Alessandro Papa, Silvia Pasquini, Francesca Galvani, et al., Development of potent and selective FAAH inhibitors with improved drug-like properties as potential tools to treat neuroinflammatory conditions, Eur. J. Med. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0223523422008546
  538. An Ning, Ling Liu, Shaobing Zhang, et al., The critical role of dimethylamine in the rapid formation of iodic acid particles in marine areas, npj Clim. Atmos. Sci., 5, 92 (2022) https://www.nature.com/articles/s41612-022-00316-9
  539. Jiabin Huang, Can Huang, Qifeng Hou, et al., A theoretical study on dissociative photoionization and photoionization cross-sections of a typical ketohydroperoxide in n-butane low-temperature oxidation, Combust. Flame (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218022004990
  540. Rui Chen, Qiuyue Li, Kai Xu, et al., Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422008491
  541. Qiu Zhao, Hui Zhao, Gang Wang, et al., Kinetic and mechanistic insights into the roles of protonated morpholine species and weak acidic environment in methylacrolein production catalyzed by morpholine/acid, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722058892
  542. Xiaoyun Liu, Guorui Liu, Shuting Liu, et al., Free radical mechanism of toxic organic compound formations from o-chlorophenol, J. Hazard. Mater., 443, 130367 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0304389422021616
  543. Delong Ma, Song Ma, Yunfeng Li, et al., Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics, J. Comput. Chem. (2022) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27024
  544. Chao Chen, Yves Gnanou, Xiaoshuang Feng, Borinane-based organoboron catalysts for alternating copolymerization of CO2 with cyclic ethers: improved productivity and facile recovery, Polym. Chem. (2022) https://repository.kaust.edu.sa/bitstream/handle/10754/685372/d2py01161a1.pdf
  545. Xiaofeng Yuan, Qianjin Guo, Shuhai Zhang, et al., Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methyloxetane plastic bonded explosives, J. Anal. Appl. Pyrol., 168, 105753 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0165237022003230
  546. Xiaoxue Wu, Wei Shi, Yunfan Yang, et al., Multi-targeted fluorescent probes for detection of Zn(II) and Cu(II) ions based on ESIPT mechanism, 287, 122051 (2023) https://www.sciencedirect.com/science/article/abs/pii/S1386142522011994
  547. Yanwen Wang, Xiangxin Han, Zheng Gao, Xiumin Jiang, Thermal cracking of the large molecular alcohols in shale oil by experimental study and kinetic modeling, J. Anal. Appl. Pyrol., 168, 105749 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0165237022003199
  548. Bahram Ghanbari, Fatemeh Ziaeifar, Ameneh Kazemi, Amir Hossein Mohammadzadeh, Comparative DFT-D3 assessment of fluorogenic supramolecular interaction of naphthalene moiety location on new dibenzodiaza-crown ether macrocycles with C60, J. Mol. Struct. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0022286022019937
  549. Yu Zhu, Qiang Chen, Chaoyang Wang, et al., Side-chain engineering for high degradation performance of mandrel materials in ICF target fabrication, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp03324k/
  550. Liying Zheng, Jifeng Yang, Lihui Ou, et al., Theoretical investigation on the mechanisms for reactions of hydroxyl radicals with sulfamethoxazole in aqueous phase, Environ. Chem. (2022) http://hjhx.rcees.ac.cn/en/article/doi/10.7524/j.issn.0254-6108.2022071601
  551. Shuhui Zhang, Liwei Wang, Yan Zhang, et al., Effect of hydroxyl functional groups on SO2 adsorption by activated carbon, J. Environ. Chem. Eng. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2213343722016001
  552. Shuang Liu, Liyan Shan, Guannan Li, B.Shane Underwood, et al., Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry, Mater. Design (2022) https://www.sciencedirect.com/science/article/pii/S0264127522008474
  553. Zhe-Yuan Xu, De-Guang Liu, Cheng-Yu Yao, et al., Mechanistic Study on Palladium-Catalyzed Cycloaddition of Vinylethylene Carbonates with α,β-Unsaturated Imines, Organometallics (2022) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.2c00349
  554. Suwen Wang, Zhaohui Wu, Cui Xu, et al., Triple-Phase Interface Engineering over an In2O3 Electrode to Boost Carbon Dioxide Electroreduction, ACS Appl. Mater. Interfaces (2022) https://pubs.acs.org/doi/abs/10.1021/acsami.2c13286
  555. Hang Yang, Zhi-Jiang Yang, Qi-Fan Yang, et al., Simple and high-precision DFT-QSPR prediction of enthalpy of combustion for sesquiterpenoid high-energy–density fuels, Fuel, 332, 126157 (2023) https://www.sciencedirect.com/science/article/abs/pii/S0016236122029817
  556. Ning Li, Rui Yang, Ye Tian, et al., Synthesis of durable hydrophobic fluorinated polyurethanes with exceptional cavitation erosion resistance, Tribol. Int. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0301679X22005448
  557. Weijun Weng, Jia Guo, The effect of enantioselective chiral covalent organic frameworks and cysteine sacrificial donors on photocatalytic hydrogen evolution, Nat. Commun., 13, 5768 (2022) https://www.nature.com/articles/s41467-022-33501-8
  558. Jingsi Qiu, Yue Liu, Quantum chemistry calculation and experimental research on the component proportion of black disperse dye, Textile Research Journal (2022) https://journals.sagepub.com/doi/abs/10.1177/00405175221125255
  559. Wenjin Cao, Zhubin Hu, Xiaogai Peng, et al., Annihilating Actinic Photochemistry of the Pyruvate Anion by One and Two Water Molecules, J. Am. Chem. Soc. (2022) https://pubs.acs.org/doi/abs/10.1021/jacs.2c06319
  560. Shulei Liu, Ming Qin, Songsong Liu, et al., Theoretical perspective for the relationship between molecular structures and circularly polarised thermally activated delayed fluorescence properties, Mol. Phys. (2022) https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2127381
  561. Na Shan, QingQing Wang, RunYu Zhou, Study on the activation mechanism of protactinium and NH3 by density functional theory, Chem. Phys. Lett. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0009261422007291
  562. Wei Wu, HengYuan Zhao, Jingchao Chen, et al., Umpolung Reactivity of Imine Ester: Visible-Light Mediated Transfer Hydrogenation of α-Aryl Imino Esters by Phenylsilane and Water, Chem. Eur. J. (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202202460
  563. Xiaomin Song, Meishan Wang, Chuanlu Yang, et al., The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22002900
  564. Yao Ma, Haoliang Li, Chunsheng Xie, et al., Treatment of PBDEs from Soil-Washing Effluent by Granular-Activated Carbon: Adsorption Behavior, Influencing Factors and Density Functional Theory Calculation, Processes, 10, 1815 (2022) https://www.mdpi.com/2227-9717/10/9/1815
  565. Zhibin Qu, Fei Sun, Xinxin Pi, et al., Revealing the activity origin of oxygen-doped amorphous carbon material for SO2 catalytic oxidation: A descriptor considering dynamic electron transfer during O2 activation, Carbon (2022) https://www.sciencedirect.com/science/article/abs/pii/S0008622322006947
  566. Guifa Zhai, Senhua Chen, Hongjie Shen, et al., Bioactive Monoterpenes and Polyketides from the Ascidian-Derived Fungus Diaporthe sp. SYSU-MS4722, Mar. Drugs, 20, 553 (2022) https://www.mdpi.com/1660-3397/20/9/553
  567. Wen-Bo Sui, Ya-Qin Sun, Xiao-Li Wang, Zhi-Long Xiu, Synergistic Extraction of 1,3-Propanediol from Fermentation Broths Using Multialcohol Extractants, ACS Sustainable Chem. Eng. (2022) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.2c02853
  568. Yao Ma, Jinfan Chen, Xiaodong Du, et al., Efficient removal of polybrominated diphenyl ethers from soil washing effluent by dummy molecular imprinted adsorbents: Selectivity and mechanisms, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222004284
  569. Long Li,Yanying Zheng, A molecular switch via chemisorption of the Au6 cluster by cyclo [18] carbon: utilization of an external electric field, ChemRxiv (2022) https://chemrxiv.org/engage/chemrxiv/article-details/6309c436f07ee121c8f37e6f
  570. Feng Gao, Jing Li, Tanveer Ahmad, et al., Asymmetric synthesis of bedaquiline based on bimetallic activation and non-covalent interaction promotion strategies, Sci. China Chem. (2022) https://doi.org/10.1007/s11426-022-1387-7
  571. Siyuan Fang, Yun Hang Hu, Temperature, pressure, and adsorption‐dependent redox potentials-I. Processes of CO2 reduction to value‐added compounds, Energy Sci. Eng. (2022) https://onlinelibrary.wiley.com/doi/10.1002/ese3.1287
  572. Yuhui Yi, Jie Wang, Yingli Niu, et al., Exploring the evolution patterns of melem from thermal synthesis of melamine to graphitic carbon nitride, RSC Adv. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra03337b
  573. Dongliang Wang, Jiangpeng Xie, Huairong Zhou, et al., Multiscale energy reduction of amine-based absorbent SO2 capture technology: absorbent screening and process improvement, Sep. Purif. Technol. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1383586622015040
  574. Wan-Yi Shi, Ming Bai, Xin Zhang, et al., Diverse guaiane-type sesquiterpenoids from the root of Daphne genkwa based on molecular networking, Arabian J. Chem. (2022) https://www.sciencedirect.com/science/article/pii/S1878535222005184
  575. Suocheng Chi, Yingzhe Yu, Minhua Zhang, An investigation on chain transfer to monomers and initiators, termination of radical chains and primary radicals in EVA copolymerization process based on DFT calculation and microkinetic simulation, Polymer (2022) https://www.sciencedirect.com/science/article/abs/pii/S0032386122006693
  576. Huajie Xu, Zihan Xu, Lu Liu, et al., Method and automatic program for accurate thermodynamic data of reaction mechanisms for combustion modeling, Fuel, 329, 125431 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122022645
  577. Fan Xiao, Li Yang, Ben He, et al., Experimental and theoretical study on the evolution of functional groups in cellulose char during oxidative pyrolysis, Fuel, 329, 125400 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122022347
  578. Wenxia Niu, Peng Li, The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202201761
  579. Xin Li, Sheng-Li Yang, Hao-Ke He, et al., Aromatic diglycosides from Sophora tonkinensis and a multi-step conformer filtering procedure for TDDFT calculation of flexible glycoside, J. Asian Nat. Prod. Res. (2022) https://www.tandfonline.com/doi/abs/10.1080/10286020.2022.2100359
  580. Leonardo S. Barbosa, Edvan Moreira, Leonardo Villegas‑Lelovsky, et al., A DFT Comparative Study of Cyclo[18] Nanorings: Carbon, BN and BCN, J. Clust. Sci. (2022) https://doi.org/10.1007/s10876-022-02313-7
  581. Jiankang Liang, Dongdong Zhang, Yi Cao, et al., Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis, J. Mol. Graph. Model. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1093326322001565
  582. Long Wang, Yongfeng Liu, Guijun Bi, Jinou Song, Characteristics of diesel combustion under CO2/O2 atmosphere by quantum chemistry calculations, Chem. Ind. Eng. Prog. (2022) https://hgjz.cip.com.cn/CN/10.16085/j.issn.1000-6613.2021-1478
  583. Minhua Zhang, Suocheng Chi, Yingzhe Yu, DFT Investigation of Polyethylene-co-vinyl Acetate: Kinetics of Initiation and Propagation, Copolymer Composition, and Unit Sequence Distribution, Ind. Eng. Chem. Res. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c01401
  584. Tongyun Zhang, Chengping Zhang, Xiaoxun Ma, Hengdao Quan, Substitution Effects on the Reactivity and Thermostability of Five-Membered Ring Fluorides, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.2c02461
  585. Jiyun Zhu, Yujie Yu, Rui Huang, et al., A quantum chemistry study of the deoxidation of lignite during hydrothermal dewatering treatment, Energy Sources A (2022) https://www.tandfonline.com/doi/abs/10.1080/15567036.2022.2094504
  586. Guoxun Zhu, Zhenping Chen, Huacan Song, et al., A theoretical study on the on–off phosphorescence of novel Pt(ii)/Pt(iv)–bisphenylpyridinylmethane complexes, RSC Adv. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra03060h
  587. Rui Cao, Ruishi Zhou, Yongqi Liu, et al., Research on the pyrolysis characteristics and mechanisms of waste printed circuit boards at fast and slow heating rates, Waste Manage., 149, 134 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0956053X22003099
  588. Qiong Wu, Zhonghui Teng, Weihua Zhu, Desensitizing high energy materials HMX and CL-20 by the smallest all carbon compound cyclo[18]carbon: a DFT study, J. Mater. Sci. (2022) https://link.springer.com/article/10.1007/s10853-022-07283-9
  589. Yue Wang, Guijian Zhang, Xin Shi, et al., New insights in the hydrolysis mechanism of carbon disulfide (CS2): a density functional study, Struct. Chem. (2022) https://link.springer.com/article/10.1007/s11224-022-01963-7
  590. Junwei Zhou, Hongrui Chen, Jianfa Chen, et al., Mechanisms and Kinetics Studies of Butylated Hydroxytoluene Degradation to Isobutene, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c01961
  591. Peng Gao, Min Zheng, Kang Li, et al., Characteristics of nitrogen oxide emissions from combustion synthesis of a CuO oxygen carrier, Fuel Proc. Technol., 233, 107295 (2022) https://www.sciencedirect.com/science/article/pii/S0378382022001357
  592. An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level nucleation mechanism of iodic acid and methanesulfonic acid, Atmos. Chem. Phys., 22, 6103 (2022) https://acp.copernicus.org/articles/22/6103/2022/
  593. Daming Zeng, Yinhao Ma, Wei-Ping Deng, et al., Divergent sulfur(VI) fluoride exchange linkage of sulfonimidoyl fluorides and alkynes, Nature Synthesis (2022) https://www.nature.com/articles/s44160-022-00060-1
  594. Kaizhong Li, Hui Liu, Shuimei Li, et al., The determinants of effective defluorination by the LiAl-LDHs, J. Environ. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1001074222002297
  595. Xun Zou, Li Guo, Haohui Li, Ming Zhai, Density functional theory study on N element migration during the secondary cracking of rice husk tar, J. Energy Inst. (2022) https://www.sciencedirect.com/science/article/abs/pii/S174396712200071X
  596. Jiguang Li, Zhiwei Ma, Da Lei, et al., Precisely modulated electrostatic attraction to the recognition site for on-site ultrafast visualization of trace hydrazine, Cell. Rep. Phys. Sci. (2022) https://www.sciencedirect.com/science/article/pii/S2666386422001527
  597. Xunchao Zhang, Junqing Li, Lihua Kang, et al., Theoretical study on the synthesis of vinyl acetate from acetylene and acetic acid over nonmetallic catalysts with different carbon-nitrogen ratios, Mol. Catal., 524, 112299 (2022) https://www.sciencedirect.com/science/article/abs/pii/S2468823122001857
  598. Yi-Feng Chen, Sheng Su, Tao Liu, et al., Microscopic mechanism and kinetics of NO heterogeneous reduction on char surface: A density functional theory study, Energy, 250, 123861 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0360544222007642
  599. Feng Tang, Yuqi Jin, Yong Chi, et al., Experimental and theoretical studies on the conversion of biomass pyrolysis tar under the effect of steam, Biomass. Convers. Bior. (2022) https://link.springer.com/article/10.1007/s13399-022-02638-3
  600. Jing Ma, Mingxuan Zhu, Yutong Wang, et al., Insight into the dual action mechanism of 3V-PPh3 polymers as carriers and ligands in Rh/3V-PPh3 heterogeneous catalytic hydroformylation of ethylene to propionaldehyde, Phys. Chem. Chem. Phys. (2022) https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04617a/
  601. Hongqing Feng, Ning Gao, Zhirong Nan, Chaohe Yang, Effects of molecular structure and active sites of 2,5-DMF and 2-MF on reaction characteristics during auto-ignition, Comput. Theor. Chem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001001
  602. Yuzhi Song, Ming Qin, Songsong Liu, et al., Theoretical perspective of relationship between molecular structure and luminescence properties for circularly polarized thermally activated delayed fluorescence, Spectrochim. Acta A (2022) https://www.sciencedirect.com/science/article/abs/pii/S1386142522003134
  603. Yawei Song, Yifeng Chen, Sheng Su, et al., Effects of inorganic sodium on the combustion characteristics of Zhundong coal with fast-heating rate, Fuel, 319, 123801 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122006639
  604. Hao-Ke He, Xin Li, Sheng-Li Yang, et al., A full set of 8,4′-oxy-8′-phenylneolignan stereoisomers from Sophora tonkinensis and their absolute configurations by TDDFT, Phytochem. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0031942222000516
  605. Ziyi Wang , Ruimin Song, Weigen Chen, et al., Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl, Int. J. Mol. Sci., 23, 1958 (2022) https://www.mdpi.com/1422-0067/23/4/1958/htm
  606. Jingyi Lin, He Zhao, Hongbin Cao, et al., Photoinduced release of odorous volatile organic compounds from aqueous pollutants: The role of reactive oxygen species in increasing risk during cross-media transformation, Sci. Total Environ., 822, 153397 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0048969722004892
  607. Lu Liu, Yue-Ming Yu, Yue-Ming Yu, et al., The First Cocrystallization of Milrinone with Nutraceuticals: The Adjusting Effects of Hydrophilicity/Hydrophobicity in Cavities on the In Vitro/In Vivo Properties of the Cocrystals, Cryst. Growth Des. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.1c01143
  608. Tian Lu, concvar: A program solving time-dependent concentration variation for complex reactions, ChemRxiv (2022) http://doi.org/10.26434/chemrxiv-2022-r6rh8
  609. Gang Cheng, Bo Tan, Zhaolun Zhang, et al., Characteristics of coal-oxygen chemisorption at the low-temperature oxidation stage: DFT and experimental study, Fuel, 315, 123120 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121029793
  610. Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Effect of K-decoration on the generation and reduction of N2O onto a biochar surface, Fuel, 316, 123148 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236122000199
  611. Juan Luo, Chongwei Cui, Shichang Sun, et al., Leveraging CO2 to directionally control the H2/CO ratio in continuous microwave pyrolysis/gasification of waste plastics: Quantitative analysis of CO2 and density functional theory calculations of regulation mechanism, Chem. Eng. J. (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894722003011
  612. Gou-Tao Huang, Ming-Hsiu Hsieh, Jen-Shiang K. Yu, Formation of Breslow Intermediates under Aprotic Conditions: A Computational Study, J. Org. Chem. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02408
  613. Yue Wang, Guijian Zhang, Xin Shi, et al., New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study, ResearchSquare (2022) https://www.researchsquare.com/article/rs-1165681/v1
  614. Enze Zhang, Jiefeng Liu, Xianhao Fan, et al., Reduction Mechanism of Alcohols Contents Caused by Acids During Oil-Paper Insulation Aging, IEEE Transactions on Dielectrics and Electrical Insulation, 28, 1867 (2021) https://ieeexplore.ieee.org/abstract/document/9679779
  615. Xu-Kun Wang, Yue-Mei Jia, Yi-Xian Li, Chu-Yi Yu, Total Synthesis of Pseudouridimycin, Org. Lett. (2022) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.1c03914
  616. Dongliang Wang, Jiangpeng Xie, Guixian Li, et al., Multiobjective Evaluation of Amine-Based Absorbents for SO2 Capture Process Using the pKa Mathematical Model, ACS Omega (2022) https://pubs.acs.org/doi/full/10.1021/acsomega.1c05766
  617. Kaixuan Feng, Yuyan Hu, Tongcheng Cao, Mechanism of Fuel Gas Denitration on the KOH-Activated Biochar Surface, J. Phys. Chem. A (2022) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c09518
  618. Zhibin Qu, Fei Sun, Jihui Gao, Guangbo Zhao, Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges, J. Coll. Interf. Sci. (2022) https://www.sciencedirect.com/science/article/abs/pii/S0021979722000194
  619. Lei Zhang, Ying Liu, Yongzhu Zhou, A Computational Study on Cycloaddition Reactions between Isatin Azomethine Imine and in situ Generated Azaoxyallyl Cation, ChemistrySelect (2022) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202104059
  620. Xiaoshan Li, Man Yan, Theodore S. Dibble, Liqi Zhang, Reaction mechanism and kinetics of the important but neglected reaction of Hg with NO2 at low temperature, 432, 134373 (2022) https://www.sciencedirect.com/science/article/abs/pii/S1385894721059453
  621. Yang Yu, Ruihua Zhao, Xiaoyu Li, et al., Mechanism of CaO and Fe2O3 capture gaseous arsenic species in the flue gas: DFT combined thermodynamic study, Fuel, 312, 122838 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0016236121027010
  622. Yanliang Zhao, Honglei Wang, Naiwei Wu, et al., The mechanism of sugar produced from simple glycolaldehyde derivative at ambient conditions, Int. J. Quantum Chem. (2021) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26865
  623. Tianyun Jin, Pinglin Li, Cili Wang, et al., Jellynolide A, pokepola esters, and sponalisolides from the aquaculture sponge Spongia officinalis L, Phytochem., 194, 113006 (2022) https://www.sciencedirect.com/science/article/pii/S0031942221003551 (Shermo was not properly cited!)
  624. Nengzhi Jin, Qi-Bin Zhang, Rong Liu, Pan-Pan Zhou, DFT Study On Reaction Mechanism of Di-tert-butyl Phenol to Di-tert-butyl Hydroxybenzoic Acid, ResearchSquare (2021) https://www.researchsquare.com/article/rs-1063281/v1
  625. Yue Ding, Yong Shi, Wei Xiong, et al., Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO, ACS Appl. Mater. Interfaces (2021) https://pubs.acs.org/doi/abs/10.1021/acsami.1c17352
  626. Lifeng Jia, Yufang Liu, The effects of electron-withdrawing and electron-donating groups on the photophysical properties and ESIPT of salicylideneaniline, Spectrochim. Acta A, 242, 118719 (2020)
  627. Zhi-You Wei, Li-Jiang Yang, Hong-Guang Xu, Hydration processes of barium chloride: Size-selected anion photoelectron spectroscopy and theoretical calculations of BaCl2-water clusters, J. Chem. Phys., 153, 134301 (2020)
  628. Kaifeng Wang, Qiao Wu, Yuxia Liu, et al., Theoretical Insights into Ester-Directed Reactions between Propiolates with 1,2-Benzisoxazoles by Au(I) Catalyst: [4 + 2]-Annulation versus Michael-Type Products, Organometallics, 39, 4061 (2020)
  629. Emmanuel I. Ubana, Hitler Louis, Obieze C. Enudi, et al., DFT Study of the Structural, Electronic, Bonding Nature, NBO Analysis, and Thermodynamic Properties of Halogenated (F, Cl, Br) and Heteroatom (O, N, S) doped Cyclopropane, ResearchSquare (2021) https://assets.researchsquare.com/files/rs-136338/v1_stamped.pdf
  630. Jia Wei, Yuanzuo Li, Peng Song, et al., Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/10.1021/acs.jpca.0c09309
  631. Jiandong Guo, Wu Yang, Dongju Zhang, et al., Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c03054
  632. Xueying Liu, Yanyan Liu, Xueliang Wang, et al., Study on the Molecular Structure and Chemical Properties of the Polyoxypregnane Derivatives 11α-O-2-methylbutyryl-12β-O-tigloyl Tenacigenin B and 11α,12β-O-ditigloyl Tenacigenin B by Combining Experimental and Theoretical Methods, J. Mol. Struct. (2021) https://www.sciencedirect.com/science/article/abs/pii/S002228602100483X
  633. Zhiyi Wu, Simon Newstead, Philip C. Biggin, The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond, Sci. Rep. (2020) https://www.nature.com/articles/s41598-020-73906-3
  634. Yifan Feng, Haiyan Zhu, Qiyan Zhang, et al., Theoretical study on the two novel planar-type all-nitrogen N44− anions: Structures, stability, reaction rate and their stable mechanisms via protonation, Chem. Phys. Lett., 711, 138519 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0009261421002025
  635. Zhi-You Wei, Li-Jiang Yang, Shi-Yan Gong, et al., Comparison of the Microsolvation of CaX2 (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c00573
  636. Haoran Sun, Jiajia Wang, Bo Zhen, et al., Polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, Phytochem., 187, 112761 (2021) https://www.sciencedirect.com/science/article/abs/pii/S0031942221001102
  637. Yaning Zhang, Rui Zhang, Luo Wu, et al., Solubilities, Structures, and Speciations of Bimetallic Composite Ionic Liquids: X-ray Absorption Fine Structure and Density Functional Theory Calculations, Ind. Eng. Chem. Res. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c06196
  638. Qi Zou, Zhuhao Huo, Haiyang Shao, et al., Degradation of pyrazinamide in aqueous solution by electron beam irradiation: kinetics, influence factors and mechanism study, J. Radioanal. Nucl. Ch. (2021) https://link.springer.com/article/10.1007/s10967-021-07757-1
  639. Xin Jiang, Zhenming Zhang, Diqiang Luo, et al., Structural Stability and Thermodynamic Properties of(Y2O3)n(n=1-15) Clusters Based on Density Functional Theory, Authorea (2021) https://d197for5662m48.cloudfront.net/documents/publicationstatus/63683/preprint_pdf/f92739a64cb8eeb8c8e116534d1d81a2.p
  640. Yanyun Zhao, Xueli Cheng, Nie Kun, et al., Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction, Comput. Theor. Chem. (2021) https://www.sciencedirect.com/science/article/abs/pii/S2210271X21001870
  641. Sonia Taamalli, Michal Pitoňák, Theodore S. Dibble, et al., Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest, J. Phys. Chem. A (2021) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02772
  642. Tianyun Jin, Pinglin Li, Cili Wang, et al., Two new spongian diterpene derivatives from the aquaculture sponge Spongia officinalis Linnaeus, 1759, Nat. Prod. Res. (2021) https://www.tandfonline.com/doi/abs/10.1080/14786419.2021.1961137
  643. An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level evidence for marine aerosol nucleation of iodic acid and methanesulfonic acid, Preprints (2021) https://acp.copernicus.org/preprints/acp-2021-595/acp-2021-595.pdf
  644. Hao-Ran Sun, Jia-Jia Wang, Bo Zhen, et al., Hypseudohenrins I-K: three new polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, J. Asian Nat. Prod. Res., 23, 536 (2021) https://doi.org/10.1080/10286020.2021.1906232.
  645. Bingru Wang, Long Lin, Shuhang Ren, Weize Wu, Specific Heat Capacity of Non-Functional and Functional Ionic Liquids during the Absorption of SO2, Ind. Eng. Chem. Res. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.1c02327
  646. Chaoren Shen, Kaiwu Dong, Zhihong Wei, Xinxin Tian, In silicoinvestigationof ligand-regulatedpalladium-catalysed formic acid dehydrative decomposition under acidic conditions, ChemRxiv (2021) https://chemrxiv.org/engage/chemrxiv/article-details/614c43ac87a02dd57c458aa4
  647. Saiqin Meng, Xiaolong Fu, Zhejun Wang, et al., Study on the reaction mechanism of CH2O + NO2 transformed by PbO/SnO in double-base propellants through theoretical calculation and experiment, Combust. Flame, 236, 111768 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005113
  648. Ruipeng Li, Yuepeng Wang, Yanfei Zhao, et al., Hydrogen-Bonding-Mediated Selective Hydrogenation of Aromatic Ketones over Pd/C in Ionic Liquids at Room Temperature, ACS Sustainable Chem. Eng. (2021) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.1c04876
  649. Yongfeng Liu, Long Wang, Guijun Bi, et al., Analysis of the combustion mechanism of diesel surrogate fuel under CO2/O2 atmosphere, Fuel, 309, 122223 (2022) https://www.sciencedirect.com/science/article/pii/S0016236121020986
  650. Zeyu Liu, Xia Wang, Tian Lu, et al., Potential optical molecular switch: Lithium@cyclo[18]carbon complex transforming between two stable configurations, Carbon, 187, 78 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0008622321010745?via%3Dihub
  651. Yi-Feng Chen, Sheng Su, Ya-Wei Song, et al., Insights into the interaction between NO and char(N) containing different functional forms: Mechanistic, thermodynamic and kinetic studies, Combust. Flame, 237, 111823 (2022) https://www.sciencedirect.com/science/article/abs/pii/S0010218021005666
  652. Feng Long, Xincheng Cao, Xia Jiang, et al., An effective strategy for waste oil deoxygenation and upgrading for hydrocarbon biofuels production: A computational and experimental investigation, J. Energy Inst., 100, 109 (2022) https://www.sciencedirect.com/science/article/abs/pii/S174396712100194X
  653. He Wang, Han Wang, Qun Yan, Peroxymonosulfate activation by algal carbocatalyst for organic dye oxidation: Insights into experimental and theoretical, Sci. Total Environ. (2021) https://www.sciencedirect.com/science/article/pii/S0048969721066870
  654. Xuemei Zhong, Siai Zhou, Jiaming Ao, et al., Zinc(II) Iodide-Directed β-Mannosylation: Reaction Selectivity, Mode, and Application, J. Org. Chem. (2021) https://pubs.acs.org/doi/abs/10.1021/acs.joc.1c02091
  655. Yu Peng, Wenhui Fang, Raman Spectroscopy of Sodium Chloride in Two Solvents, Applied Physics, 14, 412 (2024) https://www.hanspub.org/journal/paperinformation?paperid=89468