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Journal of Molecular Graphics & Modelling|August 18, 2026
Insights into IL-modified silica/6FDA-DAM ionic liquid mixed matrix membranes for CO2/CH4 separation: Integrated computational approachMehtab Ali Darban, Serene Sow Mun Lock, Abrar Ahmad, et al.Journal of Molecular Graphics & Modelling|September 5, 2026
Engineering TiO2 nanotubes with single-atom Cu, Ag, and Au decoration for efficient CO and CO2 gas adsorption: Insights from density functional theorySalhah D Al-Qahtani, Mahmoud A S Sakr, Ghada M Abdelrazek, et al.Journal of Molecular Graphics & Modelling|September 26, 2026
Hydrogen-bond network reorganization and reference-state-dependent barriers in the microhydrated CH2OO + H2S reaction: A molecular modeling studyFrans Augusthinus Asmuruf, Supeno Supeno, Ilham SalimJournal of Molecular Graphics & Modelling|October 9, 2026
Tesseract meets aerogens: Dispersion-driven noble-gas binding in theoretical hypercubane complexesRicardo Pino-RiosJournal of Molecular Graphics & Modelling|October 14, 2026
Unveiling phase-dependent structure-property relationships in cyclohexaphosphane (P6H6) molecular blocks: A DFT and TD-DFT study of electronic structure, optical response, and intermolecular interactionsMohammad Qasemnazhand, Farhad Khoeini, Ali Ben AhmedJournal of Molecular Graphics & Modelling|October 16, 2026
Reactive molecular dynamics simulations reveal hydrogen fate steering and the catalytic promotion mechanism of MgH2 nanoparticles in methanol combustionTengfei Wang, Mingzhu Liu, Dengxue Ma, et al.Journal of Molecular Graphics & Modelling|September 18, 2026
Atomistic insights into water and ion transport in GO-MoS2 hybrid membranesSatyam Shree, Abhijit Gogoi, K Anki ReddyJournal of Molecular Graphics & Modelling|September 23, 2026
Interpretable machine learning models for predicting acetylcholinesterase inhibition by ionic liquidsDavi S Alexandrino, Francisco A A Rodrigues, Sheila M G Santos, et al.Journal of Molecular Graphics & Modelling|October 3, 2026
Quantum-compatible AutoDock grid scoring for multi-receptor, multi-ligand, and multi-pose protein-ligand evaluationPei-Kun YangJournal of Molecular Graphics & Modelling|October 5, 2026
Enzymatic N-deacylation is the predicted membrane-disruption switch for sphingomyelin: a falsifiable in-silico framework for sphingolipid vulnerability in ALSSamarth BasanthPageof 408