Computational and Theoretical Chemistry
       

Publications of Bhabani Shankar Mallik
  1. 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 2006,

    2. Book Chapters

  2. 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
  3. 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
  4. A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions : D2O in hydration shells of Cl- ions
    Bhabani S Mallik, A Semparithi, Amalendu Chandra
    J. Chem. Phys., 2008, 129, 194512
  5. Vibrational spectral diffusion in supercritical D2O 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
  6. 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
  7. 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
  8. 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
  9. 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
  13. 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
  15. 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.
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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.
  22. 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
  24. 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
  25. 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
  27. Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations;
    Sohag Biswas and Bhabani S Mallik
    ChemistrySelect, 2017, 2, 74-83
  28. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. Non-Diffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate
    Sathish Dasari and Bhabani S. Mallik
    J. Phys. Chem. B, 2018, 122, 9738
  38. 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
  39. Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules
    Sohag Biswas and Bhabani S. Mallik
    J. Phys. Chem. B, 2019, 123, 4278
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities
    K. R. Gorantla and Bhabani S. Mallik*
    J. Phys. Chem. A, 2020, 124, 836
  51. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. Detailed Characterization of Dioxouranium(VI) Complexes with a Symmetrical Tetradentate N2O2-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
  59. 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
  60. 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
  61. Ion-induced free energy landscapes of Aβ33-42 peptide dimer in wet ionic liquids
    Sathish Dasari and Bhabani S. Mallik*
    J. Mol. Liq. 2020, 318, 114026
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. Conformational dynamics of amyloid-β(16-22) peptide in aqueous ionic liquids
    Sathish Dasari and Bhabani S. Mallik*
    RSC Adv. 2020, 10 , 33248
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous
    Adyasa Priyadarsini and Bhabani S. Mallik*
    J. Phys. Chem. B, 2021, 125, 7527
  86. Mechanistic Insight into the O2 Evolution Catalyzed by Copper Complexes with Tetra- and Pentadentate Ligands
    Koteswar R. Gorantla and Bhabani S. Mallik*
    J. Phys. Chem. A, 2021, 125, 6461
  87. 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)
  88. 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
  89. Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheet
    Adyasa Priyadarsini and Bhabani S. Mallik*
    J. Phys. Chem. B, 2021, 125, 11697
  90. Site dependent catalytic water dissociation on anisotropic buckled black phosphorous surface
    Adyasa Priyadarsini and Bhabani S. Mallik*
    Phys. Chem. Chem. Phys., 2022, 24, 2582
  91. Structure and rotational dynamics of water around hydrogen peroxide
    Adyasa Priyadarsini and Bhabani S. Mallik*
    J. Mol. Liq., 2022, 348, 118054
  92. Revisiting OD-Stretching dynamics of methanol-d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform Spectra
    Aritri Biswas and Bhabani S. Mallik*
    Chem. Phys., 2022, 553, 111385
  93. An oxygen-Bridged Bimetallic [Cu-O-Se] Catalyst for Csp-Csp2 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
  94. Conformational dynamics of polymers in ethylammonium nitrate from advanced sampling methods
    Sathish Dasari and Bhabani S. Mallik*
    Comp. Mat. Sc., 2022, 203, 111072
  95. 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
  96. 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
  97. 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
  98. Catalytic Mechanism of Competing Proton Transfer Events from Water and Acetic Acid by [CoII(bpbH2)Cl2] for Water Splitting Processes
    Koteswar Rao Gorantla and Bhabani S. Mallik*
    J. Phys. Chem. A, 2022, 126, 1321
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. Ambipolar Electrochemistry of Pre-Intercalated Ti3C2Tx 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
  113. Cage Dynamics-mediated High Ionic Transport in Li-O2 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. Electrocatalytic Mechanism of Water Splitting by Ultralow Content of RuO2-supported on Fluorine-doped Graphene using Constant Potential Method
    Adyasa Priyadarsini and Bhabani S. Mallik*
    J. Phys. Chem. C, 2023, 127, 18350
  119. 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
  120. 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
  121. Chalcogen Effects and Cathodic Properties of Scandium-based Materials for Sodium-Ion Batteries
    Rachita Panigrahi and Bhabani S. Mallik*
    Ionics, 2024, 30, 4665-4674
  122. 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, 2024, accepted