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Journal of Molecular Graphics & Modelling|July 17, 2026
Monte Carlo optimization-based QSPR modeling of molar refractivity: Descriptor stability and applicability domain analysisAleksandar M Veselinović, Jelena V Živković, Slavica Sunarić, et al.Journal of Molecular Graphics & Modelling|June 9, 2014
Theoretical study of γ-hexachlorocyclohexane and β-hexachlorocyclohexane isomers interaction with surface groups of activated carbon modelCarlos Enriquez-Victorero, Daniel Hernández-Valdés, Ana Lilian Montero-Alejo, et al.Journal of Molecular Graphics & Modelling|December 3, 2014
DFT study on X⁻·(H₂O)(n=1-10) (X=OH, NO₂, NO₃, CO₃) anionic water clusterM Lalitha, L SenthilkumarJournal of Molecular Graphics & Modelling|July 28, 2018
The stability, kinetics and inter-fragment electron communication of the tautomers of twelve selected β-diketone molecules: A computational studyAdebayo A Adeniyi, Jeanet ConradieJournal of Molecular Graphics & Modelling|August 7, 2026
Halide-driven band engineering in double perovskites Cs2LiIrX6 (X = Cl/ Br) for photovoltaic and thermoelectric applications; DFT studyMuhammad Ammar Yasir, Asma Zaka, M Bououdina, et al.Journal of Molecular Graphics & Modelling|August 7, 2026
Structure-based elucidation of thiazine inhibitors targeting estrogen receptors alpha: pharmacophore modeling, virtual screening, molecular docking, MD, and DFT approachM S Sanjeev, Bhim Singh, Kailash Jangid, et al.Journal of Molecular Graphics & Modelling|August 4, 2026
Interaction geometry in hydrogen-bond donor-anion complexes: Acidity-dependent formation, fluctuation, and disruptionTakashi DoiJournal of Molecular Graphics & Modelling|August 12, 2026
Insight into the interaction of M2+(H2O)4-6 ions (M = Zn, Cd, and Hg) with the functional groups of thiol and hydroxyDang T Nguyen, Anh M Truong, Ngoc T Lam, et al.Journal of Molecular Graphics & Modelling|August 14, 2026
Computational perspectives on the geometrical, electronic structure, stability, spectroscopic properties and B-H activation in metallaboranes of 1, 2-(Ƞ5-C5H5)2M2B4H6 (M = Co, Rh, Ir)Brindha Veerappan, Krishnamoorthy Bellie SundaramJournal of Molecular Graphics & Modelling|August 14, 2026
Sensing study of Fe- and Zn-doped MXene Nb2CO2 for the detection of dissolved gases H2, C2H4, and C2H2 in transformer oil: A DFT studyJialing Xia, Yi Zhao, Guiming Li, et al.Pageof 400