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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|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|May 6, 2022
Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulationDongdong Zhang, Tieying Zhang, Jianbo Zhu, et al.Pageof 696