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Journal of Molecular Modeling|August 29, 2026
DFT study of selective hydrogenation of non-conjugated dienes on a Pd surface: the case of 2,5-norbornadieneRavshan S Shamsiev, Varvara A Gomonyuk, Vitaly R FlidJournal of Molecular Modeling|August 29, 2026
Effects of sequential microhydration on thymine tautomerizationMurillo H Queiroz, Tiago Vinicius Alves, Roberto RivelinoJournal of Molecular Modeling|August 31, 2026
Analytical coarse grained potential parameterization by reinforcement learning for anisotropic celluloseXu DongJournal of Molecular Modeling|September 15, 2026
Molecular docking and molecular dynamics investigation of novels thiazolopyrimidines binding to canonical and alternative allosteric sites of kinesin Eg5Vinícius S Cunha, Arlan S Gonçalves, Reginaldo B Dos Santos, et al.Journal of Molecular Modeling|September 14, 2026
First-principles study on the structure, hydrogen storage, and physical properties of perovskite hydrides X2YH6 (X = Mg, Ca, Sr, Ba) for hydrogen storage applicationsHao-Yi Xu, Hai-Jun Hou, Hong-Li Guo, et al.Journal of Molecular Modeling|September 14, 2026
Rational design of ruthenium-based organic sensitizers for high-performance dye-sensitized solar cells: a comprehensive DFT and TD-DFT investigationFaeq A Al-TemimeiJournal of Molecular Modeling|September 16, 2026
Insights into reaction mechanisms and kinetic characteristics of electron-beam irradiation-induced decomposition of 2,3,7,8-TCDD: a ReaxFF-based MD simulation studyHuiwen Hu, Jiaxin Feng, Qiulin Wang, et al.Journal of Molecular Modeling|September 16, 2026
Probing the interactions between cations and borazine analogue complexesGuixiu Wang, Rongxiu Zhu, Jing JiaJournal of Molecular Modeling|September 16, 2026
Triazolo-triazine derivatives outperforming CL-20: computational discovery and substituent engineering for superior energetic materialsYang Zhu, Yiming Liu, Peng Ma, et al.Journal of Molecular Modeling|September 16, 2026
Structure-guided identification of histone deacetylase 11 inhibitors for targeted chemotherapy through long-timescale molecular dynamics simulationKoustav Maiti, Deotima Chakraborty, Chandra Sekar Ponnusamy, et al.Pageof 708