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Supramolecular Depolymerization in the Mixture of Two Poor Solvents: Mechanistic Insights and Modulation of Supramolecular Polymerization of Ionic π-Systems

Rao, K.V (Wiley-VCH Verlag, 2021-03-01)
Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process

Mallik, B.S.; Gorantla, K.R. (American Chemical Society, 2021-01-21)
Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules

Mallik, B.S.; Biswas, A. (Royal Society of Chemistry, 2021-03-21)
Mechanism and Electronic Perspective of Oxygen Evolution Reactions Catalyzed by [Fe(OTf)2(bpbp)]

Mallik, B.S.; Gorantla, K.R. (2021-01-21)
Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations

Mallik, B.S.; Dasari, S.; Biswas, A. (American Chemical Society, 2020-11-25)
Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid

Mallik, B.S.; Biswas, A. (American Chemical Society, 2020-11-05)
Differing preferential ion binding to the peptide bond in ionic environment from classical and first principles molecular dynamics simulations

Mallik, B.S.; Biswas, S. (Elsevier B.V., 2020-11-15)
Solvent-mediated dynamics and stretching profile of amide modes: QM/MM simulations of N-methylacetamide in ionic and various molecular liquids

Mallik, B.S.; Biswas, S. (Elsevier B.V., 2020-11-01)
Conformational Free-Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods

Mallik, B.S.; Dasari, S. (American Chemical Society, 2020-08-20)
Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study

Mallik, B.S.; Dasari, S.; Priyadarsini, A. (American Chemical Society, 2020-07-23)

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