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Journal of Molecular Modeling|October 7, 2025
Conceptual density functional theory in drug discovery: an overviewHemangini Rohit, Hiteshi TandonJournal of Molecular Modeling|November 6, 2025
Hydrogen adsorption characteristics of metal and halogen intercalated graphite: a density functional theory studyZhitong Xu, Hao Chen, Siqi Yang, et al.Journal of Molecular Modeling|October 27, 2025
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspectiveAnibal Sierraalta, Rafael Añez, David S CollJournal of Molecular Modeling|October 17, 2025
From nonpolar to polar: the reconstruction mechanism of electronic structure in alkane C-C bonds induced by fluorine substitutionChuan Wang, Ziqiu Wang, Kun Yang, et al.Journal of Molecular Modeling|September 25, 2025
Discovery of a potent ROR1 inhibitor using μs-scale MD simulations, wt-metadynamics, and absolute binding free energy calculationsShradheya R R Gupta, Rashmi Rameshwari, Indrakant Kumar SinghJournal of Molecular Modeling|June 28, 2025
QTAIM topological analyses of zinc(II), cadmium(II), and mercury(II) xanthate complexesDaniella B de Miranda, Henrique C Silva Junior, Glaucio B FerreiraJournal of Molecular Modeling|June 24, 2025
Investigation of structural, electronic and toxicity profiles of pyrene, benzo[e]pyrene, and their ozonolysis products by using computational methodsDhyani Vadgama, Harshil Shah, Satyam Shinde, et al.Journal of Molecular Modeling|June 24, 2025
Molecular dynamics simulation of crude oil detachment using ScCO2 and miscible agents on SiO2 surfacesCongying Lu, Yue Zhao, Zhenyu Yuan, et al.Journal of Molecular Modeling|December 16, 2025
Enhanced quantum capacitance of near valence doped stanene nanosheets for asymmetric supercapacitorsAkash Moi, Md Shahzad Khan, Anurag Srivastava, et al.Journal of Molecular Modeling|December 16, 2025
Investigation into the performance characteristics of N,N'-bonded bis-triazole derivativesDie Gao, Qi Gao, Jianguo Zhang, et al.Pageof 695