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Bhabani S. Mallik
Bhabani S. Mallik
Other namesBhabani Shankar Mallik
Professor, Department of Chemistry, Indian Institute of Technology Hyderabad
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
1462008
A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl− ions
BS Mallik, A Semparithi, A Chandra
The Journal of chemical physics 129 (19), 2008
1152008
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), 2006
852006
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
482018
Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study
S Dasari, BS Mallik
Journal of Molecular Liquids 301, 112449, 2020
432020
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
422010
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
402017
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
382017
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
302012
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
292020
Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors
TR Kartha, BS Mallik
Materials Today Communications 25, 101588, 2020
282020
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
272019
Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion …
G Kumar, TR Kartha, BS Mallik
The Journal of Physical Chemistry C 122 (46), 26315–26325, 2018
272018
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
262018
Hydroboration, Cyanosilylation, and Sequential Cyanosilylation and Hydroboration of Carbonyl Compounds in the Presence of a Ti-IV Amido Complex as an Efficient Catalyst
A Harinath, J Bhattcharjee, KR Gorantla, BS Mallik, TK Panda
European Journal Of Organic Chemistry, 3180-3192, 2018
232018
Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations
S Biswas, BS Mallik
ChemistrySelect 2 (1), 74-83, 2017
232017
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, 215-221, 2012
232012
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
232008
Revisiting LiClO4 as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance
TR Kartha, BS Mallik
Journal of Molecular Liquids 302, 112536, 2020
222020
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