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Bhabani S. Mallik
Bhabani S. Mallik
Verified email at chy.iith.ac.in - Homepage
Title
Cited by
Cited by
Year
Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles
BS Mallik, A Semparithi, A Chandra
The Journal of Physical Chemistry A 112 (23), 5104-5112, 2008
1342008
A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: in hydration shells of ions
BS Mallik, A Semparithi, A Chandra
The Journal of chemical physics 129 (19), 194512, 2008
1092008
Hydrogen bond and residence dynamics of ion–water and water–water pairs in supercritical aqueous ionic solutions: Dependence on ion size and density
BS Mallik, A Chandra
The Journal of chemical physics 125 (23), 234502, 2006
682006
Vibrational Spectral Diffusion in Supercritical D2O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial …
BS Mallik, A Chandra
The Journal of Physical Chemistry A 112 (51), 13518-13527, 2008
432008
Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid
BS Mallik, JI Siepmann
The Journal of Physical Chemistry B 114 (39), 12577-12584, 2010
392010
Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization
TDN Reddy, BS Mallik
Physical Chemistry Chemical Physics 19 (16), 10358-10370, 2017
342017
Iron promoted C3–H nitration of 2 H-indazole: direct access to 3-nitro-2 H-indazoles
A Murugan, KR Gorantla, BS Mallik, DS Sharada
Organic & Biomolecular Chemistry 16 (28), 5113-5118, 2018
332018
Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids
DNR Thummuru, BS Mallik
The Journal of Physical Chemistry A 112 (42), 8097–8107, 2017
292017
A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion
JR Choudhuri, VK Yadav, A Karmakar, BS Mallik, A Chandra
Pure and Applied Chemistry 85 (1), 27-40, 2012
262012
Interstitial voids and resultant density of liquid water: a first-principles molecular dynamics study
S Biswas, D Chakraborty, BS Mallik
ACS omega 3 (2), 2010-2017, 2018
222018
An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water
BS Mallik, A Chandra
Journal of Molecular Liquids 143 (1), 31-34, 2008
222008
Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations
S Biswas, BS Mallik
ChemistrySelect 2 (1), 74-83, 2017
212017
A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells
A Karmakar, JR Choudhuri, VK Yadav, BS Mallik, A Chandra
Chemical Physics 412, 13-21, 2013
202013
Dynamics and spectral response of water molecules around tetramethylammonium cation
A Biswas, A Priyadarsini, BS Mallik
The Journal of Physical Chemistry B 123 (41), 8753-8766, 2019
192019
Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide
S Biswas, BS Mallik
Journal of Chemical & Engineering Data 59 (10), 3250-3257, 2014
192014
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study
BS Mallik, A Chandra
Journal of Chemical Sciences 124 (1), 215-221, 2012
192012
Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature
S Biswas, BS Mallik
Journal of Molecular Liquids 212, 941-946, 2015
182015
Structural and thermophysical anomalies of liquid water: A tale of molecules in the instantaneous low-and high-density regions
A Priyadarshini, A Biswas, D Chakraborty, BS Mallik
The Journal of Physical Chemistry B 124 (6), 1071-1081, 2020
172020
Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation …
TDN Reddy, BS Mallik
Physical Chemistry Chemical Physics 22 (6), 3466-3480, 2020
172020
Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform
S Biswas, BS Mallik
Physical Chemistry Chemical Physics 19 (15), 9912-9922, 2017
172017
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