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Journal of Molecular Modeling|August 25, 2022
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theoryKrzysztof Szalewicz, Bogumił JeziorskiJournal of Molecular Modeling|August 25, 2022
The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen BondsTore Brinck, André Nyberg BorrforsJournal of Molecular Modeling|July 22, 2025
New determination of the thermophysical properties of argon gas considering nuclear spin and symmetry effectsF Bouchelaghem, H Boutarfa, M Chicouche, et al.Journal of Molecular Modeling|July 19, 2025
Microhydration of phenylboronic acid and its hydration free energyDoungous Sale, Alhadji Malloum, Mama Nsangou, et al.Journal of Molecular Modeling|July 12, 2025
Screening of ionic liquids as sustainable catalyst for production of n-butyl acetate using COSMO-RS modelAnantharaj Ramalingam, Achsah Rajendran Startha Christabel, Gayathri MahavishnuJournal of Molecular Modeling|July 12, 2025
Prediction of enzyme inhibition (IC50) using a combination of protein-ligand docking and semiempirical quantum mechanicsRobert C Glen, Jason C Cole, James J P StewartJournal of Molecular Modeling|June 14, 2025
Novel push-pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCsMourad Zouaoui-Rabah, Abdelkader M Elhorri, Madani Hedidi, et al.Journal of Molecular Modeling|June 14, 2025
Chiral generation in achiral lower diamondoid triamantane through prochiral halogen substitutionAravindhan R, Jianping Hu, Ummal Momeen MJournal of Molecular Modeling|June 4, 2025
Effect of gold slab layers relaxation on adsorption of alkanethiols on the (111) surface: a density functional theory studyWalid Iken, Hayat El Ouafy, Loubna Halil, et al.Journal of Molecular Modeling|June 4, 2025
The K+/Y3+ cationic exchange in a C5-symmetric metallamacrocyclic scaffold: DFT examination with QTAIM, ELF, MEP approaches and XRD study of the final alaninehydroximate complexGrigory Zhigulin, Galina Zabrodina, Evgeny Baranov, et al.Pageof 695