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Journal of Molecular Modeling|August 19, 2026
Molecular docking, Group Interaction Contribution (GIC), and ADMET studies on the role of surfactants in improving the permeability and solubility of mitoxantroneSaliha Gacem, Khadra Mokadem, Regadia AissaouiJournal of Molecular Modeling|August 20, 2026
Reaction mechanism and kinetics of n- and t-butanol with the formyl radical HCO: Site-specific hydrogen abstractionTran Quoc Viet, Hoan Tho Pham, Hue Minh Thi Nguyen, et al.Journal of Molecular Modeling|August 14, 2026
Thorough study of the properties of the half-Heusler compounds TbPdBi and ErPdBi employing the ab initio method with GGA and GGA+U formalismsA El Galta, R MasrourJournal of Molecular Modeling|August 14, 2026
Conjugated planar polymers and tubular nanobelts of the perfect in-plane [55555] metallo-annulene Pt©C15H10Xiao-Ni Zhao, Qin-Wei Zhang, Qiang Chen, et al.Journal of Molecular Modeling|August 14, 2026
Molecular dynamics study of composition-dependent intermolecular interactions and trigger-bond stability in DNTF/HMX melt-cast explosive mixturesAo-Tong Wang, Zhong-Yuan Xie, Peng-Chao Zhang, et al.Journal of Molecular Modeling|August 15, 2026
High-pressure-driven covalent network reconstruction in π-stacked CL- 20/NAQ cocrystals: a first-principles studyYang Zhu, Peng Zhang, YuQin Chu, et al.Journal of Molecular Modeling|September 23, 2026
Substituent‑controlled energy‑sensitivity trade‑off in (E)-1,2-bis(tetrazolo[1,5-d][1,2,3,4]tetrazin-7(1H)-yl)diazene derivativesChao Zhang, Xiaowei Wu, Liqun Sun, et al.Journal of Molecular Modeling|September 9, 2026
Revisiting chemical kinetics for H + CH4 → H2 + CH3 using variational transition state theory: comparison with global dynamics calculationsEdson F V de Carvalho, Marcelo A P Pontes, Luiz F A Ferrão, et al.Journal of Molecular Modeling|September 12, 2026
Unveiling the effects of tautomerism, pH, and solvation on the UV/Vis spectrum of sulfapyridine: a joint theoretical and experimental studyJosé L F Santos, Lorena C P Sales, Fernanda L Souza, et al.Journal of Molecular Modeling|September 12, 2026
Insights into the structural dynamics and free energy landscapes of Danio rerio RAB1A and RAB1B: a comparative molecular dynamics simulation approachBengü Sema Mutafoğlu, Özkan Danış, Özal MutluPageof 708