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Publications of Bhabani Shankar Mallik
A Computational Study of Structure, Dynamics, and Spectral Properties of Ionic Liquids: Wavelet Spectra as a Tool to Assess Microscopic Dynamics of Ionic Liquids
Aritri Biswas and Bhabani S. Mallik
From the Edited Volume: Ionic Liquids - Recent Advances, IntechOpen,
2024,
Doi: 10.5772/intechopen.1006266
Book Chapters
Hydrogen bond and residence dynamics of ion-water and water-water pairs in supercritical aqueous ionic solutions: Dependence on ion size and density
Bhabani S. Mallik and A. Chandra
J. Chem. Phys.
2006,
125, 234502
Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles
Bhabani S. Mallik and A. Chandra
J. Phys. Chem. A,
2008,
112, 23, 5104-5112
A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions : D
2
O in hydration shells of Cl- ions
Bhabani S Mallik, A Semparithi, Amalendu Chandra
J. Chem. Phys.,
2008,
129, 194512
Vibrational spectral diffusion in supercritical D
2
O from first principles : an interplay between the dynamics of hydrogen bonds, dangling OD groups, and inertial rotation
Bhabani S Mallik, Amalendu Chandra
J. Phys. Chem. A,
2008
, 112, 13518-13527
An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water
Bhabani S Mallik, Amalendu Chandra
J. Mol. Liq.,
2008
, 143, 31-34
Thermodynamic, Structural and Transport Properties of Tetramethyl Ammonium Fluoride : First Principles Molecular Dynamics Simulations of an Unusual Ionic Liquid
Bhabani S Mallik, J Ilja Siepmann
J. Phys. Chem. B,
2010
, 114, 12577-12584
An ab initio molecular dynamics study of supercritical aqueous ionic solutions : Hydrogen bonding, rotational dynamics and vibrational spectral diffusion
Bhabani S Mallik, Amalendu Chandra
Chem. Phys.,
2011
, 387, 48-55
Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride : a first principles molecular dynamics simulation study
Bhabani S Mallik, IF William Kuo, Laurence E Fried, J Ilja Siepmann
Phys. Chem. Chem. Phys.
2012
, 14, 4884-4890
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone : A first principles molecular dynamics study
Bhabani S Mallik, Amalendu Chandra
J. Chem. Sc.
2012
, 124, 215-221
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
Jyoti Roy Choudhuri, Vivek K Yadav, Anwesa Karmakar, Bhabani S Mallik, Amalendu Chandra
Pure and Applied Chemistry,
2013
, 85, 27-40
A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions : Dynamics of water in ion hydration shells
Anwesa Karmakar, Jyoti Roy Choudhuri, Vivek K Yadav, Bhabani S Mallik, Amalendu Chandra
Chem. Phys.,
2013
, 412, 13-21.
An ab initio molecular dynamics study of water-carbon tetrachloride liquid-liquid interface : nature of interfacial structure, hydrogen bonds and dynamics
Debashree Chakraborty, Bhabani S Mallik and Amalendu Chandra
Current Science,
2014
,106, 9
N-versus P-co-ordination for N-B and P-B bonded BH
3
adducts for various phosphinamine ligands - An experimental and computational study
Ravi K Kottalanka, Payel Laskar, Kishor Naktode, Bhabani S Mallik*, Tarun K Panda*
J. Mol. Str.,
2013
, 1047, 302-309
Unprecedented Calcium Metalla-macrocycle Having Phosphinoselenoic Amide and Diphenylphosphinate in the Coordination Sphere
Kishor Naktode, Jayeeta Bhattacharjee, Sayak Das Gupta, Hari Pada Nayek, Bhabani S Mallik*, Tarun K Panda*
Zeitschrift for anorganische und allgemeine Chemie,
2014
, 640, 994-999.
Structural and Mechanistic Insights of Substituted Perimidine-Experimental and Computational Studies
Srinivas Anga, Sohag Biswas, Ravi K Kottalanka, Bhabani S Mallik* and Tarun K Panda*
Can. Chem. Trans.,
2014
, 2,272
Effects of temperature on the structure and dynamics of aqueous mixtures of N, N-dimethylformamide
Sohag Biswas and Bhabani S Mallik*
J. Chem. & Eng. Data,
2014
59, 3250-3257
Functionalisation of Imidazolin-2-imine to Corresponding Phosphinamine, Chalcogenide (O, S, Se, Te), and Borane Compounds
Kishor Naktode, Sayak Das Gupta, Abhinanda Kundu, Salil K Jana, Hari Pada Nayek, Bhabani S Mallik*, Tarun K Panda*
Aust. J. Chem.,
2015
, 68, 127-136
Modeling of Transition State in Grignard Reaction of Rigid N-(aryl) imino-acenapthenone (Ar-BIAO) : A Combined Experimental and Computational Study
Srinivas Anga, Sayak Das Gupta, Supriya Rej, Bhabani S Mallik*, Tarun Panda*
Aus. J. Chem.,
2015
, 68, 931-938
Heavier group 2 metal complexes with a flexible scorpionate ligand based on 2-mercaptopyridine
Kishor Naktode, Th Dhileep N Reddy, Hari Pada Nayek, Bhabani S Mallik*, Tarun K Panda*
RSC Adv.
2015
, 5, 51413-51420
Aqueous solvation of an amide molecule from first principles molecular simulations : Structure, hydrogen bond dynamics and spectral signature
Sohag Biswas and Bhabani S Mallik
J. Mol. Liq.,
2015
212: 941-946.
Alkali Metal and Alkaline Earth Metal Complexes with the Bis (borane-diphenylphosphanyl) amido Ligand - Synthesis, Structures, and Catalysis for Ring-Opening Polymerization of E-Caprolactone
Jayeeta Bhattacharjee, Suman Das, Th. Dhileep N Reddy, Hari Pada Nayek, Bhabani S Mallik*, Tarun K Panda*
ZAAC,
2016
, 642, 118-127
Formation of BH3 Adducts with Pyridine-2-Methylaminophosphine ligands : An experimental and computational study
Harinath Adimulam, Dwijendra P Kukri, Bhabani S. Mallik*, Tarun K. Panda*
J. Chem. Sc.
2016
, 128, 53-60
Proton transfer from water to anion : Free energy profile from first principles metadynamics simulations;
Sohag Biswas and Bhabani S. Mallik*
J. Mol. Liq.,
2016
, 219, 810-814
Proton transfer from water to ketyl radical anion : Assessment of critical size of hydrated cluster and free energy barrier in solution from first principles simulations;
Sohag Biswas, Teesta Dasgupta and Bhabani S. Mallik*
Chem. Phys.,
2016
, 477, 46-51
A delicate case of unidirectional proton transfer from water to an aromatic heterocyclic anion;
Sohag Biswas and Bhabani S Mallik
Phys. Chem. Chem. Phys.,
2016
, 18, 29979-29986
Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations;
Sohag Biswas and Bhabani S Mallik
ChemistrySelect,
2017
, 2, 74-83
Time-dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform;
Sohag Biswas and Bhabani S Mallik,
Phys. Chem. Chem. Phys.,
2017
, 19, 9912-9922
Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization, Th. Dhileep N. Reddy, Bhabani S Mallik
Phys. Chem. Chem. Phys.,
2017
, 19, 10358-10370
Structure and Dynamics of Hydroxyl-functionalized Protic Ammonium Carboxylate Ionic Liquids
Th. Dhileep N. Reddy, Bhabani S Mallik,
J. Phys. Chem. A,
2017
, 121, 8097-8107
Interstitial Voids and Resultant Density of Liquid Water: A First Principles Molecular Dynamics Study
Sohag Biswas, Debashree Chakraborty* and Bhabani S Mallik*
ACS Omega,
2018,
3, 2, 2010-2017
Hydroboration, Cyanosilylation, and Sequential Cyanosilylation-Hydroboration of Carbonyl Compounds using Ti(IV) Amido Complex as an Efficient Catalyst; A. Harinath, J. Bhattcharjee, K. R. Gorantla, Bhabani S. Mallik*, and T. K. Panda*
Eur. J. Org. Chem.
2018,
24, 3180-3192
Iron Promoted C3-H Nitration of 2H-Indazole: Direct access to 3-Nitro-2H-Indazole
A. Murugan, K. R. Gorantla, Bhabani S. Mallik*, and Duddu Sharada*
Org. and Biomol. Chem.,
2018,
16, 5113
Bio-solvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-methylimidazolium Acetate
Sathish Dasari and Bhabani S. Mallik
ACS Omega,
2018,
3, 8344-8354
Association of Nucleobases in Hydrated Ionic Liquid from Biased Molecular Dynamics Simulations
Sathish Dasari and Bhabani S. Mallik
J. Phys. Chem. B,
2018,
122, 9635
Non-Diffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate
Sathish Dasari and Bhabani S. Mallik
J. Phys. Chem. B,
2018,
122, 9738
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 Diffusion
Gaurav Kumar, Thejus R. Kartha and Bhabani S. Mallik
J. Phys. Chem. C,
2018,
122, 26315
Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of Aqueous Solution of Tetrafluoroborate
Sohag Biswas and Bhabani S. Mallik
J. Phys. Chem. B,
2019
, 123, 2135
Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules
Sohag Biswas and Bhabani S. Mallik
J. Phys. Chem. B,
2019
, 123, 4278
Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase
Aashish Tsunduru and Bhabani S. Mallik
J. Phys. Chem. C,
2019
, 123, 25015
Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation
Aritri Biswas, Adyasa Priyadarsini and Bhabani S. Mallik
J. Phys. Chem. B,
2019
, 123, 8753
Solvation Structure and Dynamics of Alkali Metal Halides in Ionic Liquid from Classical Molecular Dynamics Simulations
Rahul Gupta, Thejus R. Kartha and Bhabani S. Mallik*
ACS Omega,
2019
, 4, 19556
Hydration Behavior of Protic Ionic Pair of Methyl Ammonium Formate: A Comparative Molecular Dynamics Simulation Study with their Conjugate Neutral Forms
Th. Dhileep N. Reddy and Bhabani S. Mallik*
Comp. and Theo. Chem.
2020
, 1172, 112663
Iron Complex as a Water-Oxidizing Catalyst: Free Energy Barriers, Proton-Coupled Electron Transfer, Spin Dynamics and the Role of Water Molecules on Reaction Mechanism
K. R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. C.,
2020
, 124, 205-218
Nanostructure Domains, Voids, and Low-Frequency Spectra in Binary Mixtures of N,N-Dimethylacetamide and Ionic Liquids with Varying Cationic Size
Th. Dhileep N. Reddy and Bhabani S. Mallik*
RSC Adv.,
2020
, 10, 1811
Aqueous Hydroxyl Group as the Vibrational Probe to Access the Hydrophobicity of Amide Derivatives
Sohag Biswas and Bhabani S. Mallik*
J. Mol. Liq.,
2020
, 301, 112305
Heterogeneity in Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis
Th. Dhileep N. Reddy and Bhabani S. Mallik*
Phys. Chem. Chem. Phys.,
2020
, 22, 3466
Solubility and Solvation Free Energy of a Cardiovascular Drug, LASS-Bio-294, in Ionic Liquids: A Computational Study
Sathish Dasari and Bhabani S. Mallik*
J. Mol. Liq.,
2020
, 301, 112449
Reciprocity between Ion-Dipole and Hydrogen Bond Interactions in the Binary Mixtures of N,N-Dimethylformamide with Ionic Liquids
Th. Dhileep N. Reddy and Bhabani S. Mallik*
J. Mol. Liq.,
2020
, 301, 112487
Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO
2
by Ionic Entities
K. R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2020
, 124, 836
Structure and Stretching Dynamics of water molecules around an amphiphilic amide from FPMD simulations: A Case Study of N, N-Dimethylformamide
Aritri Biswas and Bhabani S. Mallik*
J. Mol. Liq.,
2020
, 302, 112524
Revisiting LiClO
4
as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance
Thejus. R. Kartha and Bhabani S. Mallik*
J. Mol. Liq.,
2020
, 302, 112536
Structural and Thermophysical Anomalies of Liquid Water: A Tale of Molecules in the Instantaneous Low and High-Density Regions
Adyasa Priyadarsini
#
, Aritri Biswas
#
, Debashree Chakraborty* and Bhabani S. Mallik*
J. Phys. Chem. B,
2020
, 120, 1071
#
Equal contributions
Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell
Aritri Biswas and Bhabani S. Mallik*
RSC Adv.,
2020
, 10, 6658
Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations From Molecular Dynamics Simulations
Th. Dhileep N. Reddy and Bhabani S. Mallik*
J. Phys. Chem. B,
2020
, 124, 2436
Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study
Th. Dhileep N. Reddy and Bhabani S. Mallik*
J. Phys. Chem. B,
2020
, 124, 4960
Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-dispersion-based Molecular Dynamics Study
Adyasa Priyadarsini, Sathish Dasari and Bhabani S. Mallik*
J. Phys. Chem. A,
2020
, 124, 6039
Detailed Characterization of Dioxouranium(VI) Complexes with a Symmetrical Tetradentate N
2
O
2
-benzil bis(isonicotinoyl hydrazone) Ligand
Sipun Sethi, Rachita Panigrahi, Avijit Kumar Paul, Bhabani S. Mallik, Purnendu Parhi, Pradeep Kumar Das and Nabakrushna Behera*
Dalton Trans.
2020
, 49, 10603
Conformational Free Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods
Sathish Dasari and Bhabani S. Mallik*
J. Phys. Chem. B,
2020
, 124, 6728
Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids
Th. Dhileep N. Reddy and Bhabani S. Mallik*
J. Phys. Chem. B,
2020
, 124, 6813
Ion-induced free energy landscapes of Aβ
33-42
peptide dimer in wet ionic liquids
Sathish Dasari and Bhabani S. Mallik*
J. Mol. Liq.
2020
, 318, 114026
Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors
Thejus R. Kartha and Bhabani S. Mallik*
Mater. Today Commun.
2020
, 25, 101588
Probing the Vibrational Dynamics of Amide Bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in Water
Sohag Biswas and Bhabani S. Mallik*
Comp. and Theo. Chem.
2020
, 1190, 113001
Computational Mechanistic Study on Molecular Catalysis of Water Oxidation by Cyclam Ligand-based Iron Complex
Koteswar R. Gorantla and Bhabani S. Mallik*
Theo. Chem. Acc.,
2020
, 139, 161
Negligible Effect on the Structure and Vibrational Spectral Dynamics of Water Molecules Near Hydrophobic Solutes
Sohag Biswas and Bhabani S. Mallik*
ChemistrySelect,
2020
, 5, 11549
Solvent-mediated dynamics and stretching profile of amide modes: QM/MM simulations of N-methylacetamide in ionic and various molecular liquids
Sohag Biswas and Bhabani S. Mallik*
J. Mol. Liq.
2020
, 317, 114202
Conformational dynamics of amyloid-β(16-22) peptide in aqueous ionic liquids
Sathish Dasari and Bhabani S. Mallik*
RSC Adv.
2020
,
10
, 33248
Differing Preferential Ion Binding to the Peptide Bond in Ionic Environment from Classical and First Principles Molecular Dynamics Simulations
Sohag Biswas and Bhabani S. Mallik*
J. Mol. Liq.
2020
, 318, 114257
Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid
Aritri Biswas and Bhabani S. Mallik*
J. Phys. Chem B,
2020
, 124, 9898
Cohesiveness and Non-Diffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion Corrected FPMD Simulations
Aritri Biswas, Sathish Dasari and Bhabani S. Mallik*
J. Phys. Chem. B,
2020
, 124, 10752
Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations
Aritri Biswas and Bhabani S. Mallik*
Phys. Chem. Chem. Phys.,
2020
, 22, 282286
Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O bond in the Catalytic Water Oxidation Process
Koteswar R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2021
, 125, 279
Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulations
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Mol. Graph. and Model,
2021
, 103, 107818
Mechanism and Electronic Perspective of Oxygen Evolution Reactions Catalyzed by [Fe(OTf)
2
(bpbp)]
Koteswar R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. C,
2021
, 125, 1313
Effects of Doped N, B, P, and S atoms on Graphene towards Oxygen Evolution Reactions
Adyasa Priyadarsini and Bhabani S. Mallik*
ACS Omega,
2021
, 6, 5368
Structure and Transport of Solvent Ligated Octahedral Mg-ion in an Aqueous Battery Electrolyte
Thejus R. Kartha and Bhabani S. Mallik*
J. Chem. Engg. Data,
2021
, 66, 1543
A Simple Removable Aliphatic Nitrile Template 2-Cyano-2,2-Di-Isobutyl Acetic Acid for Remote meta-Selective C-H Functionalization
Perla Ramesh, Chinnabattigalla Sreenivasulu, Koteswara Rao Gorantla, Bhabani S. Mallik*, and Gedu Satyanarayana*
Org. Chem. Front.,
2021
, 8, 1959
Conformation-induced Vibrational Spectral Dynamics of Hydrogen Peroxide and Vicinal Water Molecules
Aritri Biswas and Bhabani S. Mallik*
Phys. Chem. Chem. Phys.,
2021
, 23, 6665
Understanding the role of fluorination on the mechanistic nature of the water splitting process catalyzed by cobalt tris-(2-pyridylmethyl) amine complex
Koteswar Rao Gorantla and Bhabani S. Mallik*
Sustainable Energy & Fuels,
2021
, 5, 2313
Insignificant Effect of Temperature on Structure and Angular Jumps of Water near a Hydrophobic Cation
Adyasa Priyadarsini and Bhabani S. Mallik*
ACS Omega,
2021
, 6, 8356
Comparative First Principles-based Molecular Dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Comp. Chem.,
2021
, 42, 1138
Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines
Dhileep N. Reddy and Bhabani S. Mallik*
J. Phys. Chem. B,
2021
, 125, 5587
Dynamics of Ionic Liquid through Intrinsic vibrational probes using the dispersion corrected DFT functionals
Aritri Biswas and Bhabani S. Mallik*
J. Phys. Chem B,
2021
, 125, 6994
Molecular Dynamics and Emerging Network Graphs of Interactions in Dinitrile-based Li-ion Battery Electrolytes
Thejus R. Kartha and Bhabani S. Mallik*
J. Phys. Chem. B,
2021
, 125, 7231
Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Phys. Chem. B,
2021
, 125, 7527
Mechanistic Insight into the O
2
Evolution Catalyzed by Copper Complexes with Tetra- and Pentadentate Ligands
Koteswar R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2021
, 125, 6461
Solvent-Assisted Li-ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes
Dhileep N. Reddy and Bhabani S. Mallik*
J. Phys. Chem. B,
2021
, 125, 10551 (Published as part of The Journal of Physical Chemistry virtual special issue Kankan Bhattacharyya Festschrift)
Insights into the structure and ionic transport in 'water-in-bisalt' electrolytes for lithium-ion batteries
Thejus R. Kartha, Dhileep N. Reddy and Bhabani S. Mallik*
Materials Advances,
2021
, 2, 7691
Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheet
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Phys. Chem. B,
2021
, 125, 11697
Site dependent catalytic water dissociation on anisotropic buckled black phosphorous surface
Adyasa Priyadarsini and Bhabani S. Mallik*
Phys. Chem. Chem. Phys.,
2022
, 24, 2582
Structure and rotational dynamics of water around hydrogen peroxide
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Mol. Liq.,
2022
, 348, 118054
Revisiting OD-Stretching dynamics of methanol-d4, ethanol-d6 and dilute HOD/H
2
O mixture with predefined potentials and wavelet transform Spectra
Aritri Biswas and Bhabani S. Mallik*
Chem. Phys.,
2022
, 553, 111385
An oxygen-Bridged Bimetallic [Cu-O-Se] Catalyst for C
sp
-C
sp
2
Sonogashira Cross-Coupling
Santosh Kumar Sahu, Prabhupada Choudhury, Pradyota Kumar Behera, Tanmayee Bisoyi, Rashmi Ranjan Sahu, Abinash Bisoyi, Koteswara Rao Gorantla, Bhabani S. Mallik, Manoj Mohapatra, Laxmidhar Rout*
New J. Chem.,
2022
, 46, 1650
Conformational dynamics of polymers in ethylammonium nitrate from advanced sampling methods
Sathish Dasari and Bhabani S. Mallik*
Comp. Mat. Sc.,
2022
, 203, 111072
Fluorescent sensing of water in DMSO by 2,4-dinitrophenyl hydrazine derived Schiff base
R.Behura, S. Behera, P. Mohanty, P.P. Dash, R. Panigrahi, Bhabani S. Mallik, S. Sahoo, B.R. Jali
J. Mol. Struc.,
2022
, 1251, 132086
2D IR spectra of the intrinsic vibrational probes of ionic liquid from dispersion corrected DFT-MD simulations
Aritri Biswas and Bhabani S. Mallik*
J. Mol. Liq.,
2022
, 348, 118390
Recyclable Aliphatic Nitrile-Template Enabled Remote meta-C-H Functionalization at Room Temperature
P. Ramesh, C. Sreenivasulu, D.K.Ravi, D. Srinivas ,KR Gorantla, Bhabani S. Mallik*, Gedu Satyanarayana*
J. Org. Chem.,
2022
, 87, 2204
Catalytic Mechanism of Competing Proton Transfer Events from Water and Acetic Acid by [CoII(bpbH2)Cl
2
] for Water Splitting Processes
Koteswar Rao Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2022
, 126, 1321
Experimental and Molecular Dynamic Insights on the Thermophysical properties for MWCNT-Phosphonium based Eutectic Thermal Media
Nipu Kumar Das, Papu Kumar Naik, Dhileep N. Reddy, Bhabani S. Mallik, Surya Sarathi Bose, Tamal Banerjee*
J. Mol. Liq.
2022
, 354, 118892
Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Aritri Biswas and Bhabani S. Mallik*
Chem. Phys.,
2022
, 559, 111519
Mechanistic Insights into Cobalt-Based Water Oxidation Catalysis by DFT-based Molecular Dynamics Simulations
Koteswar Rao Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2022
, 126, 3301
Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths
Aritri Biswas and Bhabani S. Mallik*
J. Phys. Chem. B,
2022
, 126, 5523
Non-heme oxoiron complexes as active intermediates in water oxidation process with hydrogen/oxygen atom transfer reactions
Koteswar R. Gorantla and Bhabani S. Mallik*
Dalton Transactions,
2022
, 51, 11899
Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N-H Vibrational Probe from FPMD Simulations
Aritri Biswas and Bhabani S. Mallik*
J. Phys. Chem. A,
2022
, 126, 5134
Multiple Ensembles of the Hydrogen-bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN
-
Probe
Aritri Biswas and Bhabani S. Mallik*
ChemPhysChem,
2022
, 23, e202200497
Novel Heteroleptic Uranyl(VI) Complexes Incorporating Tetradentate and Bidentate Chelating Ligands: Deviation from the Oyl-U-Oyl Linearity
Sipun Sethi, Rachita Panigrahi, Bhabani S. Mallik, Nabakrushna Behera*
ChemistrySelect,
2022
, 7, e202201784
Molecular Simulation-guided Spectroscopy of Imidazolium-based Ionic Liquids and Effects of Methylation on Ion-Cage and Pair Dynamics
Aritri Biswas and Bhabani S. Mallik*
J. Phys. Chem B,
2022
, 126, 8838
Surface-chemistry-driven water dissociation on cobalt-based graphene hybrid from molecular dynamics simulations
Koteswar R. Gorantla and Bhabani S. Mallik*
Phys. Chem. Phys. Chem.,
2022
, 24, 29004
Direct Correlation between Short-range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes
Aritri Biswas and Bhabani S. Mallik*
J. Phys. Chem. B,
2023
, 127, 236-248
Three-electron Two-centered Bond and Single Electron Transfer Mechanism of Water Splitting via Copper-bipyridine Complex
Koteswar R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2023
, 127, 160
Anisotropy and Hybrid Heterosurface-modulated Two-Dimensional Hydrogen Bond Network of Water
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Phys. Chem. C,
2023
, 127, 2544-2557
Ambipolar Electrochemistry of Pre-Intercalated Ti
3
C
2
T
x
MXene in Ionic Liquid Electrolyte
Geetha Valurouthu, Rachita Panigrahi, Mohit Saraf, Christopher E. Shuck, Bhabani S. Mallik, Narendra Kurra, Yury Gogotsi*
Batteries and Supercaps,
2023
, 6(5), e202300009
Cage Dynamics-mediated High Ionic Transport in Li-O
2
Battery with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane and N, N-Dimethylacetamide
Dhananjaya and Bhabani S. Mallik*
J. Phys. Chem B.,
2023
, 127, 2991-3000
Copper Complex Catalyzed Two-Electron and Proton Shuttle Mechanism of O–O Bond Formation from DFT-Based Metadynamics Simulations
Koteswar R. Gorantla and Bhabani S. Mallik*
J. Phys. Chem. A,
2023
, 127, 3788-3795
Nitrogen Substitution Induced Lattice Contraction in Nickel Nanoparticles for Electrochemical Hydrogen Evolution from Simulated Seawater
Baghendra Singh, Ajit Kumar Singh, Adyasa Priyadarsini, Yu-Cheng Huang, Sanchaita Dey, Shaohua Shen, Goutam Kumar Lahiri,* Chung-Li Dong,* Bhabani S. Mallik,* Arindam Indra,*
ChemComm,
2023
, 59, 6084-6087
Ligand-mediated Hydrogen Evolution by Co(II) Complexes and Assessment of the Mechanism by Computational Studies
Manaswini Raj, Koushik Makhal, Aman Mishra, Bhabani S. Mallik, and Sumanta K. Padhi*
Inorganic Chemistry,
2023
, 62, 10993
Structural Evolution of Water Oxidation Catalyst by Incorporation of High-Valent Vanadium from Electrolyte Solution
Baghendra Singh, Yu-Cheng Huang, Adyasa Priyadarsini, Mannu Pandian, Sanchaita Dey, Goutam Lahiri, Bhabani S. Mallik*, Chung-Li Dong, Arindam Indra*
J. Mat. Chem. A,
2023
, 11, 15906
Electrocatalytic Mechanism of Water Splitting by Ultralow Content of RuO
2
-supported on Fluorine-doped Graphene using Constant Potential Method
Adyasa Priyadarsini and Bhabani S. Mallik*
J. Phys. Chem. C,
2023
, 127, 18350
Electrocatalytic Hydrogen Evolution by a Dinuclear Copper Complex and Mechanistic Elucidation through DFT Studies
Manaswini Raj, Koushik Makhal, Dev Raj, Aman Mishra, Bhabani S. Mallik, and Sumanta K. Padhi*
Dalton Trans.,
2023
, 52, 17797-17809
Mg-doped cathodic properties and solid-state ionic conduction in P2-Type layered material for Na-ion batteries and supercapacitors
Rachita Panigrahi and Bhabani S. Mallik*
New J. Chem.,
2024
, 48, 2063-2072
Chalcogen Effects and Cathodic Properties of Scandium-based Materials for Sodium-Ion Batteries
Rachita Panigrahi and Bhabani S. Mallik*
Ionics,
2024
, 30, 4665-4674
Computational Study of Spinel ZnM
2
O
4
as a Cathode Material for Zn-Ion Batteries
Rachita Panigrahi and Bhabani S. Mallik*
Ionics,
2025
, 31, 1719
Correlated Mg-ion and Electron Transport in Polyanionic Co and Ni Silicate Electrodes: A Paddle Wheel-like Rotation-induced Process"
Rachita Panigrahi and Bhabani S. Mallik*
J. Phys. Chem. C,
2025
, 129, 95
Ionic conduction and cathodic properties of CaMO3 (M=Fe and Mn) electrode materials via molecular dynamics and first-principles simulations
Rachita Panigrahi and Bhabani S. Mallik*
J. Phys. Chem. Solids,
2025
,196, 112384
Microkinetic Modelling of Electrochemical Oxygen Evolution Reaction on Ir(111)@N-Graphene Surface
Adyasa Priyadarsini and Bhabani S. Mallik.
Chem. Phys. Chem.,
2025
, 26, e202400907
Understanding Solution Phase-Catalysis Process inside Li-O
2
Battery using Redox Mediator - Butylated Hydroxytoluene
Bibhuti Bhusan Behera and Bhabani S. Mallik,
J. Phys. Chem. A,
2025
, 129, 2227-2237
Potential-Dependent Electrocatalytic Nitrogen Reduction Catalysis on Ni Anchored γ-Al
2
O
3
(110) Surface
Deewan S. Teja and Bhabani S. Mallik.
J. Phys. Chem. C,
2025
, 129, 6728-6738
Evaluation of Spinel-Type Compounds as Potential Intercalation Hosts for Mg-ion Batteries
Rachita Panigrahi and Bhabani S. Mallik.
J. Phys. Chem. C,
2025
, 129, 5326-5336
Tuning surface curvature in B and N co-doped CNT-derived Fe, Ru and Ir catalysts for electrochemical hydrogenation of N
2
to NH
3
Deewan S. Teja and Bhabani S. Mallik
Phys. Chem. Chem. Phys.
2025
, 27, 11221-11233
Structure and ionic dynamics of Mn- and Fe-based Ca-ion battery electrode materials from molecular simulations
Rachita Panigrahi and Bhabani S. Mallik*
Ionics,
2025
, 31, 8073
Hydrogenation of CO2 to Methanol by a Nickel Pincer Catalyst and Mechanistic Investigations by DFT Studies
Aman Mishra, Koushik Makhal, Dev Raj, Swarnasree Pasupalak, Bhabani S. Mallik, Ebbe Nordlander and Sumanta Kumar Padhi
European J. Inorg. Chem.,
2025
,28, e202500138
(
Hot Topic: Carbon Dioxide
and
front cover
)
Heterogenous microstructures and dynamics of the Li-ion electrolyte with fluorinated additive solvent from molecular dynamics simulations
Ritesh G. Nayak and Bhabani S. Mallik.
Phys. Chem. Phys. Chem.,
2025
, 27, 14264
(
2025 PCCP HOT Articles
)
How Does Pt-Fe Dual-Atom Catalyst Enhance Electrochemical Hydrogen Transfer Efficiency by Correlated Water Dynamics?
Pratik N. Kalode and Bhabani S. Mallik,
J. Phys. Chem. C,
2025
,129, 12870
Solvation structure, dynamics and vibrational map of water molecules in the vicinity of N-heterocyclic aromatic molecules
Nicholas Thongbam, Adyasa Priyadarsini and Bhabani S. Mallik.
Mol. Sim.
2025
,51 ,839
An Integrated Experimental and Computational Exploration of the Role of Electrolyte Additives in Micron Silicon
Rohit Choudhury, Ritesh Nayak, Bhabani S. Mallik and Praveen Meduri,
J. Phys. Chem. C,
2025
, 129, 13894
Design and Optimization of Zero-Dimensional Carbon Allotrope Encapsulated Ni-Co Nanoparticle as a Water Splitting Catalyst
Adyasa Priyadarsini and Bhabani S. Mallik.
ACS Applied Energy Materials,
2025
, 8, 12110
Breaking the Barrier: How Alkali Cations Promote Enhanced N
2
Adsorption and *NNH Formation
Deewan S. Teja and Bhabani S. Mallik,
ACS Catalysis,
2025
, 15, 15287
Electrochemical water oxidation using single-site Cu(II) molecular complexes: A mechanism elucidated by computational studies
Dev Raj, Koushik Makhal, Manaswini Raj, Aman Mishra, Rohan Mahapatra, Tanya Pattnaik, Bhabani S. Mallik, Sumanta Ku. Padhi
Dalton Trans.,
2025
, 54, 13894
(Dalton Hot article)
K Ions Migrate via. Cog-Wheel Mechanism in Solid Electrolyte Vanadium Pyrophosphates: Fact or Fiction?
Rachita Panigrahi and Bhabani S. Mallik
J. Phys. Chem. C,
2025
, 129, 16985
Binary solvent-induced microheterogeneous structural stability and ion pairing thermodynamics of fluorinated Li-ion battery electrolyte
Ritesh G. Nayak and Bhabani S. Mallik
ChemPhysChem,
2025
, 26, e202401137
Decomposition Dynamics of Peroxide by Redox Mediator Anchored Doped Graphene Catalyst in Li-O2 Battery
Bibhuti Bhusan Behera and Bhabani S. Mallik.
Phys. Chem. Phys. Chem.
2025
, 27, 22755-22767
Cage and Microheterogeneity Dynamics Control Ionic Transport in Ionic Liquid-based K-ion Battery Electrolytes
Ritesh G. Nayak and Bhabani S. Mallik
J. Phys. Chem. B,
2025
, 129, 11239-11250
Thermophysical and Dynamics Perspective of Ions and Microstructures in Binary Salt K-ion Battery Electrolytes
Ritesh G. Nayak and Bhabani S. Mallik
J. Phys. Chem. B,
2025
, 129, 11791-11801
Thermophysical Properties and Dynamics of Solvation Structures Formed in Fluorinated Lithium-Ion Electrolytes with Additives
Ritesh G. Nayak and Bhabani S. Mallik.
J. Phys. Chem. B,
2025
, 129, 11512-11521
Effects of Additives on Li
2
O
2
Formation and the Stability of Li-O
2
Intermediates with Different Solvents
Bibhuti Bhusan Behera and Bhabani S. Mallik.
Comp. Theo. Chem.
2025
, 115537
Functionalization of the Redox Mediator in a Li-O2 Battery to Catalyze the Formation and Decomposition of Li
2
O
2
Bibhuti Bhusan Behera and Bhabani S. Mallik.
Comp. Theo. Chem.
2025
, 1254, 115539
Unveiling role of amino nitrogen-ruthenium cooperation effect in methanol steam reforming reaction via. hydride transfer mechanism and Marcus theory
Koushik Makhal and Bhabani S. Mallik.
Phys. Chem. Chem. Phys.
2025
, 27, 25684-25697
Manoeuvring Organo-electrocatalytic Selective CO2 Reduction to CO by Terpyridine Derivatives
S.K Akhter, Koushik Makhal, Dev Raj,Thillai Natarajan, Palak Jaiswal, Arun Biswas, Bhabani S. Mallik, Pankaj Kumar, Sumanta Padhi,
Cat. Sc. & Tech.
2025
, 15, 7043-7058
Structural Tuning of Redox-Active Covalent Organic Frameworks for High-Performance Cathodes in Sodium-Ion Battery
Parimala Devi Duraisamy and Bhabani S. Mallik.
Phys. Chem. Chem. Phys.
2025
, 27, 24337
Potential-Dependent Interfacial Proton Dynamics Promote NRR on Mo-Anchored Holey Graphene: Success of Dynamics and Failure of Static Models
Deewan S. Teja and Bhabani S. Mallik
J. Phys. Chem. C,
2025
, 129,19836-19850
Selective Electrochemical CO2 Reduction to CO by a Co(II) Dimer Catalyst by Metal-Ligand Cooperativity
S.K Akhter, Koushik Makhal, Dev Raj,Thillai Natarajan, Bhabani S. Mallik, Prabhakar Bhardwaj, Pankaj Kumar, Ebbe Nordlander, Sumanta Padhi,
Dalton Trans.
2025
, 54, 16682-16696
(Dalton Hot article)
A computational approach to understand stepwise PCET during hydrogen evolution reaction by iron dithiolene catalyst
Koushik Makhal and Bhabani S. Mallik.
Comp. Theo. Chem.,
2026
, 1256, 115564
Cross-Multi-Carrousel Mechanism and Kinetics of Mn-PNP Catalyzed Diamide Formation from the Dehydrogenation of Alcohols and Diamines
Koushik Makhal and Bhabani S. Mallik
ChemPhysChem,
2026
, 27, e202500399
Electrocatalysis of Oxygen Evolution Reaction on Iron Loaded Nickel Phosphide from Microkinetic Theory
Adyasa Priyadarsini and Bhabani S. Mallik.
J. Phys. Chem. C,
2026
, 130, 336-347
Electrocatalytic Ammonia Oxidation Mediated by a Cu(II) Complex: A Hydrazine Pathway to Hydrogen Generation
Thillai Natarajan M, Deewan S. Teja, Sk Samim Akhter, Prabhakar Bhardwaj, Pankaj Kumar,Bhabani S. Mallik,and Sumanta Kumar Padhi*
Dalton Trans.
2026
, 55, 7111
Harnessing Machine Learning Potential to Assess Subtle Coupled Transrotational Ionic Dynamics in Solid State Electrolyte
Nicholas Thongbam, Rachita Panigrahi and Bhabani S. Mallik.
J. Phys. Chem. C,
2026
, 130, 7471
Decorating Graphitic Carbon Nitride Monolayer with Cobalt-Incorporated Pd4 and Pt4 Clusters for Reversible Hydrogen Storage
Parimala Devi Duraisamy and Bhabani S. Mallik*
Surfaces and Interfaces,
2026
, 92, 109302
Orientation of interfacial water molecules governs the electrochemical nitrogen reduction reaction on the Mo-N
4
-C surface
Deewan Singh Teja and Bhabani S. Mallik*
Phys. Chem. Phys. Chem.,
2026
, 28, 13578
Tuning MoS2 Surface for the Catalytic Reactions of Li-O
2
Battery via. N-Doping and S-Vacancy Engineering
Bibhuti Bhusan Behera and Bhabani S. Mallik
Phys. Chem. Chem. Phys.
2026
, 28, 13712
Vibrational memory of anion-modulated water molecules in ultrahigh-concentrated electrolytes
Nicholas Thongbam and Bhabani S. Mallik
Phys. Chem. Chem. Phys.
2026
,28, 13640
The Disintegrated Ion Cage Dynamics and Enhanced Transport Properties of Fluorinated Na-ion Battery Electrolytes
Suryakant Nath and Bhabani S. Mallik
J. Mol. Liq.
2026
, 457, 129693
(From 1 Yr. MSc Project)
Nitro-Induced Electronic Tuning and Intermediate Stabilization for Enhanced Solution-Phase Reactions in Li-O2 Batteries
Bibhuti Behera and Bhabani S. Mallik*
J. Phys. Chem. A,
2026,
accepted
Unveiling Electrolyte-Dependent Coordination Site Dynamics for Redox Mediator Design in Lithium-O
2
Batteries: Exchange vs. Rearrangement
Bibhuti Behera and Bhabani S. Mallik*
J. Phys. Chem. B,
2026,
accepted
NiSe2 Cocatalyst-modified WO3 for Efficient Photoelectrochemical Water Splitting
Amit Nayak, Deewan Teja,Sthitapragyan Patnaik, Bhabani S. Mallik and Debabrata Pradhan*
ACS Applied Materials & Interfaces,
2026
, accepted
Decoupling activity and durability in MXene-supported Pt-M(M = Cu, Fe) alloy catalysts for oxygen reduction via In-Situ XAS and DFT
Sharon Benny Alex, Pratik Nilaram Kalode, Linsha Vazhayal, Rajkiran Shivade, Ravi Kumar, Ganesh Biradar, Jaspreet Singh, Bhabani Shankar Mallik, Manjusha Shelke, Dibyendu Bhattacharyya, Santosh K. Haram*
Progress in Energy,
2026
, accepted
Fluxional Coordination-Driven Reversible Metal–Support Bonding in Dual-Atom Electrocatalysts for HER
Pratik Nilaram Kalode and Bhabani S. Mallik*
ACS Applied Energy Materials,
2026
, accepted
Potential-Driven Pathway Switching of Nitrogen Reduction Reaction on B5-Stepped Ru(0001) Surface
Deewan S. Teja and Bhabani S. Mallik*
J. of Catalysis,
2026
, accepted
Decoupling Solvation Lability from Catalytic Turnover: A Dual-Atom Strategy for Stabilizing the Li-O
2
Battery Interface
Bibhuti Bhusan Behera and Bhabani S. Mallik*
Langmuir,
2026
, 42, 25747
Redox Non-Innocent Ligand-Controlled Selective CO
2
Reduction to HCOOH by a Co(II) Catalyst
Dev Raj, Koushik Makhal, Aman Mishra, Thillai Natarajan, Palak Jaiswal, Bhabani S. Mallik, Ebbe Nordlander and Sumanta K. Padhi*
Dalton Trans.,
2026
, 55, 13044
Ion-Migrated Mechanistic Insights into Electrocatalytic Nitrogen Reduction at Electrified Cu(111)/Water Interface
Deewan S. Teja and Bhabani S. Mallik*
ACS Applied Energy Materials,
2026
, accepted
A Potential-Gated Molecular Circuit with Frictionless Hydride Transfer for Formic Acid Oxidation
Koushik Makhal and Bhabani S. Mallik*
J. Phys. Chem. C,
2026
, accepted
