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114 Publications
31 Journals
Bhabani S. Mallik
Professor
Department of Chemistry
bhabani@chy.iith.ac.in (Work)
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Publications - 114
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Publications (114)
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Publications (114)
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Articles
Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines
T.D.N. Reddy
and
Bhabani S. Mallik
2021 | American Chemical Society
Articles
Insights into the structure and ionic transport in 'water-in-bisalt' electrolytes for lithium-ion batteries
T.R. Kartha
,
D.N. Reddy
and
Bhabani S. Mallik
2021 | Royal Society of Chemistry
Articles
Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process
K.R. Gorantla
and
Bhabani S. Mallik
2021 | American Chemical Society
Articles
Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulations
A. Priyadarsini
and
Bhabani S. Mallik
2021 | Elsevier Inc.
Articles
A simple removable aliphatic nitrile template 2-cyano-2,2-di-isobutyl acetic acid for remote meta -selective C-H functionalization
P. Ramesh
,
C. Sreenivasulu
,
...
,
Bhabani S. Mallik
and
Satyanarayana Gedu
(5 authors)
2021 | Royal Society of Chemistry
Articles
Solvent-mediated dynamics and stretching profile of amide modes: QM/MM simulations of N-methylacetamide in ionic and various molecular liquids
S. Biswas
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: Insight from classical molecular dynamics simulations and Voronoi tessellation analysis
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | Royal Society of Chemistry
Articles
Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations
A. Biswas
and
Bhabani S. Mallik
2020 | Royal Society of Chemistry
Articles
Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid
A. Biswas
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Negligible Effect on the Structure and Vibrational Spectral Dynamics of Water Molecules Near Hydrophobic Solutes
S. Biswas
and
Bhabani S. Mallik
2020 | Wiley-Blackwell
Articles
Probing the vibrational dynamics of amide bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in water
S. Biswas
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Iron Complex as a Water-Oxidizing Catalyst: Free-Energy Barriers, Proton-Coupled Electron Transfer, Spin Dynamics, and Role of Water Molecules in the Reaction Mechanism
K.R. Gorantla
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | American Chemical Society
Articles
Nanostructure domains, voids, and low-frequency spectra in binary mixtures of: N, N-dimethylacetamide and ionic liquids with varying cationic size
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | Royal Society of Chemistry
Articles
Ion-induced free energy landscapes of Aβ33–42 peptide dimer in wet ionic liquids
S. Dasari
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Differing preferential ion binding to the peptide bond in ionic environment from classical and first principles molecular dynamics simulations
S. Biswas
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Conformational dynamics of amyloid-β (16-22) peptide in aqueous ionic liquids
S. Dasari
and
Bhabani S. Mallik
2020 | Royal Society of Chemistry
Articles
Structure and stretching dynamics of water molecules around an amphiphilic amide from FPMD simulations: A case study of N,N-dimethylformamide
A. Biswas
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Reciprocity between ion-dipole and hydrogen bond interactions in the binary mixtures of N,N-Dimethylformamide with ionic liquids
T.D.N. Reddy
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Articles
Aqueous hydroxyl group as the vibrational probe to access the hydrophobicity of amide derivatives
S. Biswas
and
Bhabani S. Mallik
2020 | Elsevier B.V.
Showing 41-60 of 114 results
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