Profiles
Research Units
Publications
Sign Up
Faculty Login
X
114 Publications
31 Journals
Bhabani S. Mallik
Professor
Department of Chemistry
bhabani@chy.iith.ac.in (Work)
Follow
Publications - 114
Overview
Publications (114)
Network (3)
Publications (114)
Sort by Year (most recent)
Sort by Year (most recent)
Sort by Year (oldest first)
Sort by Most Cited
Sort by Recently Added
Sort (A-Z)
Sort (Z-A)
Articles
Hydration behavior of protic ionic pair of methyl ammonium formate: A comparative molecular dynamics simulation study with their conjugate neutral forms
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Detailed characterization of dioxouranium(vi) complexes with a symmetrical tetradentate N2O2-benzil bis(isonicotinoyl hydrazone) ligand
S. Sethi
,
R. Panigrahi
,
...
,
Bhabani S. Mallik
,
...
,
N. Behera
(7 authors)
2020 | Royal Society of Chemistry
Articles
Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities
K.R. Gorantla
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell
A. Biswas
and
Bhabani S. Mallik
2020 | Royal Society of Chemistry
Articles
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex
K.R. Gorantla
and
Bhabani S. Mallik
2020 | Springer Science and Business Media Deutschland GmbH
Articles
Structural and Thermophysical Anomalies of Liquid Water: A Tale of Molecules in the Instantaneous Low- And High-Density Regions
A. Priyadarshini
,
A. Biswas
,
...
,
Bhabani S. Mallik
(4 authors)
2020 | American Chemical Society
Articles
Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations
A. Biswas
,
S. Dasari
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Revisiting LiClO4 as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance
T.R. Kartha
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors
T.R. Kartha
and
Bhabani S. Mallik
2020 | Elsevier Ltd
Articles
Conformational Free-Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods
S. Dasari
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations from Molecular Dynamics Simulations
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study
A. Priyadarsini
,
S. Dasari
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study
S. Dasari
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation
A. Biswas
,
A. Priyadarsini
and
Bhabani S. Mallik
2019 | American Chemical Society
Articles
Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate
S. Biswas
and
Bhabani S. Mallik
2019 | American Chemical Society
Articles
Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase
T. Aashish
and
Bhabani S. Mallik
2019 | American Chemical Society
Articles
Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations
R. Gupta
,
T.R. Kartha
and
Bhabani S. Mallik
2019 | American Chemical Society
Articles
Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules
S. Biswas
and
Bhabani S. Mallik
2019 | American Chemical Society
Articles
Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study
S. Biswas
,
D. Chakraborty
and
Bhabani S. Mallik
2018 | American Chemical Society
Showing 61-80 of 114 results
prev
1
2
3
4
5
6
next
Get all the updates from Bhabani S. Mallik
Follow