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The Journal of Chemical Physics|December 28, 2006
Hydrogen bond and residence dynamics of ion-water and water-water pairs in supercritical aqueous ionic solutions: dependence on ion size and densityBhabani S Mallik, Amalendu ChandraThe Journal of Physical Chemistry. B|October 20, 2022
Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair DynamicsAritri Biswas, Bhabani S MallikThe Journal of Physical Chemistry. B|April 25, 2019
Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water MoleculesSohag Biswas, Bhabani S MallikACS Omega|April 5, 2021
Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic CationAdyasa Priyadarsini, Bhabani S MallikJournal of Computational Chemistry|April 14, 2021
Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surfaceAdyasa Priyadarsini, Bhabani S MallikChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 15, 2022
Multiple Ensembles of the Hydrogen-bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN- ProbeAritri Biswas, Bhabani S MallikChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 17, 2025
Cross-Multicarrousel Mechanism and Kinetics of Mn-PNP Catalyzed Diamide Formation from the Dehydrogenation of Alcohols and DiaminesKoushik Makhal, Bhabani S MallikThe Journal of Physical Chemistry. B|September 17, 2010
Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquidBhabani S Mallik, J Ilja SiepmannPhysical Chemistry Chemical Physics : PCCP|November 24, 2022
Surface-chemistry-driven water dissociation on cobalt-based graphene hybrid from molecular dynamics simulationsKoteswara Rao Gorantla, Bhabani S MallikThe Journal of Physical Chemistry. A|May 20, 2022
Mechanistic Insights into Cobalt-Based Water Oxidation Catalysis by DFT-Based Molecular Dynamics SimulationsKoteswara Rao Gorantla, Bhabani S MallikPageof 191