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Journal of Molecular Graphics & Modelling|September 4, 2026
Synergistic effect of metal-halide co-doping on the electrochemical potential of C6N8 nanocage anodes: A DFT studyAbrar Shehab, Khadija Anwar, Mona A Aziz Aljar, et al.Journal of Molecular Graphics & Modelling|September 16, 2026
Conformer-audited full-panel DFT refinement of frontier-orbital heterogeneity in classical sulfonamides: Beyond formal SO2NH identityAhmet GüneşJournal of Molecular Graphics & Modelling|September 17, 2026
Multi-tiered in silico evaluation identifies Sarsasapogenin as a promising ERα-targeted phytochemical against breast cancerThuong Danh Sy, Tan Quang Tu, Nga Thi Thu Nguyen, et al.Journal of Molecular Graphics & Modelling|September 26, 2026
Alkali-metal-driven optoelectronic properties of XSrBr3 (X = Cs, Rb, K) Sr-based halide perovskites: A first-principles investigationZahra Bayhan, Shabir Ali, Abdullah Almohammedi, et al.Journal of Molecular Graphics & Modelling|October 1, 2026
Computational insights into Li+ coordination and redox stability of Sulfolane vs. ethylene carbonate electrolytes: A DFT study with literature benchmarkingBharat Kataria, Dharmesh Katariya, J H MarknaJournal of Molecular Graphics & Modelling|September 30, 2026
Functional group-dependent stabilization and dissociation mechanisms of EGFR allosteric inhibitorsAmina Tariq, Muhammad Shoaib, Lingbo Qu, et al.Journal of Molecular Graphics & Modelling|September 27, 2026
Staged computational prioritization of lanmodulin binding-site designs for dysprosium-focused rare-earth separationM D Rahatul Ashakin, Avik Mahata, Raiyan Khan, et al.Journal of Molecular Graphics & Modelling|October 4, 2026
Structure-based drug repurposing for CDK6: Molecular docking and molecular dynamics characterization of FDA-approved non-oncological compoundsSyarifuddin Husain, Ruzianisra Mohamed, Khairul Bariyyah Abd Halim, et al.Journal of Molecular Graphics & Modelling|October 20, 2026
Unveiling the structural, Elastomechanical, and optoelectronic properties of HfHgX2 (X = S, Se, Te) ternary Chalcogenides: A first-principles studySadaf Bashir, Naif Almakayeel, Nadia Ayari, et al.Journal of Molecular Graphics & Modelling|October 19, 2026
Comparative DFT and molecular dynamics investigation of PFAS adsorption on heteroatom-engineered metal-organic framework linker modelsRahul Verma, Satvik Rastogi, Vanshika Mishra, et al.Pageof 407