Bhabani S Mallik

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 52

Top Topics

Molecular Dynamics

Room Temperature

Children With Cerebral Palsy

Top Venues

The journal of physical chemistry. B

The journal of physical chemistry. A

Physical chemistry chemical physics : PCCP

Dalton transactions (Cambridge, England : 2003)

This page only lists publications with an associated author ORCID identifier.

Publications

Manaswini Raj, Koushik Makhal, Dev Raj, Aman Mishra, Bhabani S Mallik, Sumanta Kumar Padhi
Electrocatalytic hydrogen evolution by a dinuclear copper complex and mechanistic elucidation through DFT studies. Dalton transactions (Cambridge, England : 2003) (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O-O Bond Formation from DFT-Based Metadynamics Simulations. The journal of physical chemistry. A (2023)
Manaswini Raj, Koushik Makhal, Aman Mishra, Bhabani S Mallik, Sumanta Kumar Padhi
Ligand-Mediated Hydrogen Evolution by Co(II) Complexes and Assessment of the Mechanism by Computational Studies. Inorganic chemistry (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Three-Electron Two-Centered Bond and Single-Electron Transfer Mechanism of Water Splitting via a Copper-Bipyridine Complex. The journal of physical chemistry. A 127 (1) (2023)
Baghendra Singh, Ajit Kumar Singh, Adyasa Priyadarsini, Yu-Cheng Huang, Sanchaita Dey, Toufik Ansari, Shaohua Shen, Goutam Kumar Lahiri, Chung Li Dong, Bhabani S Mallik, Arindam Indra
Nitrogen substitution induced lattice contraction in nickel nanoparticles for electrochemical hydrogen evolution from simulated seawater. Chemical communications (Cambridge, England) 59 (40) (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O-O Bond Formation from DFT-Based Metadynamics Simulations. The journal of physical chemistry. A (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O-O Bond Formation from DFT-Based Metadynamics Simulations. The journal of physical chemistry. A 127 (17) (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Three-Electron Two-Centered Bond and Single-Electron Transfer Mechanism of Water Splitting via a Copper-Bipyridine Complex. The journal of physical chemistry. A (2023)
null Dhananjay, Bhabani S Mallik
Cage Dynamics-Mediated High Ionic Transport in Li-O 2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N , N -Dimethylacetamide. The journal of physical chemistry. B (2023)
Baghendra Singh, Ajit Kumar Singh, Adyasa Priyadarsini, Yu-Cheng Huang, Sanchaita Dey, Toufik Ansari, Shaohua Shen, Goutam Kumar Lahiri, Chung Li Dong, Bhabani S Mallik, Arindam Indra
Nitrogen substitution induced lattice contraction in nickel nanoparticles for electrochemical hydrogen evolution from simulated seawater. Chemical communications (Cambridge, England) (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O-O Bond Formation from DFT-Based Metadynamics Simulations. The journal of physical chemistry. A (2023)
Koteswara Rao Gorantla, Bhabani S Mallik
Surface-chemistry-driven water dissociation on cobalt-based graphene hybrid from molecular dynamics simulations. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Aritri Biswas, Bhabani S Mallik
Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes. The journal of physical chemistry. B 127 (1) (2022)
Aritri Biswas, Bhabani S Mallik
Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N-H Vibrational Probe from FPMD Simulations. The journal of physical chemistry. A 126 (31) (2022)
Koteswara Rao Gorantla, Bhabani S Mallik
Mechanistic Insights into Cobalt-Based Water Oxidation Catalysis by DFT-Based Molecular Dynamics Simulations. The journal of physical chemistry. A 126 (21) (2022)
Koteswara Rao Gorantla, Bhabani S Mallik
Catalytic Mechanism of Competing Proton Transfer Events from Water and Acetic Acid by [Co II (bpbH 2 )Cl 2 ] for Water Splitting Processes. The journal of physical chemistry. A 126 (8) (2022)
Aritri Biswas, Bhabani S Mallik
Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes. The journal of physical chemistry. B 127 (1) (2022)
Aritri Biswas, Bhabani S Mallik
Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes. The journal of physical chemistry. B 127 (1) (2022)
Aritri Biswas, Bhabani S Mallik
Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair Dynamics. The journal of physical chemistry. B 126 (43) (2022)
Aritri Biswas, Bhabani S Mallik
Multiple Ensembles of the Hydrogen-bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN - Probe. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (23) (2022)
Perla Ramesh, Chinnabattigalla Sreenivasulu, Dakoju Ravi Kishore, Dasari Srinivas, Koteswara Rao Gorantla, Bhabani S Mallik, Satyanarayana Gedu
Recyclable Aliphatic Nitrile-Template Enabled Remote meta -C-H Functionalization at Room Temperature. The Journal of organic chemistry 87 (5) (2022)
Aritri Biswas, Bhabani S Mallik
Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes. The journal of physical chemistry. B (2022)
Aritri Biswas, Bhabani S Mallik
Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths. The journal of physical chemistry. B 126 (29) (2022)
Adyasa Priyadarsini, Bhabani S Mallik
Site dependent catalytic water dissociation on an anisotropic buckled black phosphorus surface. Physical chemistry chemical physics : PCCP 24 (4) (2022)
Koteswara Rao Gorantla, Bhabani S Mallik
Non-heme oxoiron complexes as active intermediates in the water oxidation process with hydrogen/oxygen atom transfer reactions. Dalton transactions (Cambridge, England : 2003) 51 (31) (2022)
Thejus R Kartha, Bhabani S Mallik
Molecular Dynamics and Emerging Network Graphs of Interactions in Dinitrile-Based Li-Ion Battery Electrolytes. The journal of physical chemistry. B 125 (26) (2021)
Adyasa Priyadarsini, Bhabani S Mallik
Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface. Journal of computational chemistry 42 (16) (2021)
Adyasa Priyadarsini, Bhabani S Mallik
Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets. The journal of physical chemistry. B 125 (42) (2021)
Th Dhileep N Reddy, Bhabani S Mallik
Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines. The journal of physical chemistry. B 125 (21) (2021)
Koteswara Rao Gorantla, Bhabani S Mallik
Mechanistic Insight into the O2 Evolution Catalyzed by Copper Complexes with Tetra- and Pentadentate Ligands. The journal of physical chemistry. A 125 (29) (2021)
Aritri Biswas, Bhabani S Mallik
Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals. The journal of physical chemistry. B 125 (25) (2021)
Adyasa Priyadarsini, Bhabani S Mallik
Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous. The journal of physical chemistry. B 125 (27) (2021)
Th Dhileep N Reddy, Bhabani S Mallik
Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes. The journal of physical chemistry. B 125 (37) (2021)
Th Dhileep N Reddy, Bhabani S Mallik
Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids. The journal of physical chemistry. B 124 (31) (2020)
Th Dhileep N Reddy, Bhabani S Mallik
Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis. Physical chemistry chemical physics : PCCP 22 (6) (2020)
Sathish Dasari, Bhabani S Mallik
Conformational dynamics of amyloid-β (16-22) peptide in aqueous ionic liquids. RSC advances 10 (55) (2020)
Th Dhileep N Reddy, Bhabani S Mallik
Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study. The journal of physical chemistry. B 124 (24) (2020)
Th Dhileep N Reddy, Bhabani S Mallik
Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations from Molecular Dynamics Simulations. The journal of physical chemistry. B 124 (12) (2020)
Koteswara Rao Gorantla, Bhabani S Mallik
Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process. The journal of physical chemistry. A 125 (1) (2020)
Sathish Dasari, Bhabani S Mallik
Conformational Free-Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods. The journal of physical chemistry. B 124 (31) (2020)
Th Dhileep N Reddy, Bhabani S Mallik
Nanostructure domains, voids, and low-frequency spectra in binary mixtures of N , N -dimethylacetamide and ionic liquids with varying cationic size. RSC advances 10 (3) (2020)
Aritri Biswas, Sathish Dasari, Bhabani S Mallik
Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations. The journal of physical chemistry. B 124 (47) (2020)
Koteswara Rao Gorantla, Bhabani S Mallik
Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities. The journal of physical chemistry. A 124 (5) (2020)
Adyasa Priyadarshini, Aritri Biswas, Debashree Chakraborty, Bhabani S Mallik
Structural and Thermophysical Anomalies of Liquid Water: A Tale of Molecules in the Instantaneous Low- and High-Density Regions. The journal of physical chemistry. B 124 (6) (2020)
Aritri Biswas, Bhabani S Mallik
Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid. The journal of physical chemistry. B 124 (44) (2020)
Adyasa Priyadarsini, Sathish Dasari, Bhabani S Mallik
Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study. The journal of physical chemistry. A 124 (29) (2020)
Sohag Biswas, Bhabani S Mallik
Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules. The journal of physical chemistry. B 123 (19) (2019)
Aritri Biswas, Adyasa Priyadarsini, Bhabani S Mallik
Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation. The journal of physical chemistry. B 123 (41) (2019)
Sohag Biswas, Bhabani S Mallik
Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate. The journal of physical chemistry. B 123 (9) (2019)
Sathish Dasari, Bhabani S Mallik
Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate. The journal of physical chemistry. B 122 (42) (2018)
Sathish Dasari, Bhabani S Mallik
Association of Nucleobases in Hydrated Ionic Liquid from Biased Molecular Dynamics Simulations. The journal of physical chemistry. B 122 (42) (2018)
Dhileep Nagi Reddy Thummuru, Bhabani S Mallik
Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids. The journal of physical chemistry. A 121 (42) (2017)