List of works - Bhabani S Mallik

A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl(-) ions

scientific article published on 01 November 2008

Association of Nucleobases in Hydrated Ionic Liquid from Biased Molecular Dynamics Simulations

article

Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-methylimidazolium Acetate

scientific article published on 26 July 2018

Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations

scientific article published on 16 November 2020

Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations

scientific article published on 09 December 2020

Detailed characterization of dioxouranium(vi) complexes with a symmetrical tetradentate N2O2-benzil bis(isonicotinoyl hydrazone) ligand

scientific article published on 22 July 2020

Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation

scientific article published on 07 October 2019

Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis

scientific article published on 27 January 2020

Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules

scientific article published on 06 May 2019

Hydrogen bond and residence dynamics of ion-water and water-water pairs in supercritical aqueous ionic solutions: dependence on ion size and density.

scientific article published in December 2006

Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study

scientific article published on 19 February 2018

Iron promoted C3-H nitration of 2H-indazole: direct access to 3-nitro-2H-indazoles

scientific article published on 01 July 2018

Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process

scientific article published on 28 December 2020

Non-Diffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate

article

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization

scientific article published on 01 April 2017

Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities

scientific article published on 23 January 2020

Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations

scientific article published on 15 November 2019

Structural and Thermophysical Anomalies of Liquid Water: A Tale of Molecules in the Instantaneous Low- and High-Density Regions

scientific article published on 30 January 2020

Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations from Molecular Dynamics Simulations

scientific article published on 16 March 2020

Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids

scientific article

Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform.

scientific article published on 30 March 2017

Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid

scientific article published on 26 October 2020

Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

scientific article published in 2012

Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate

scientific article published on 27 February 2019

Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles

scientific article published on 21 May 2008

Vibrational spectral diffusion in supercritical D2O from first principles: an interplay between the dynamics of hydrogen bonds, dangling OD groups, and inertial rotation

scientific article published on 01 December 2008

List of works by Bhabani S Mallik