Computational Molecular Design Laboratory
                DFT and Molecular Dynamics Simulations

Publications of Bhabani Shankar Mallik
    After ASP from IITH: 51
    Till ASP from IITH: 16
    From PhD and Postdoc: 12
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The publications from IIT Hyderabad have graphical abstracts.

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  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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 (2010)
    J. Phys. Chem. B, 2010, 114, 12577-12584
  7. 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
  8. 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
  9. 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 (2014)
    Current Science, 2014,106, 9
  10. 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.
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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.
  16. 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
  17. 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
  18. 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
  19. Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations;
    Sohag Biswas and Bhabani S Mallik
    ChemistrySelect, 2017, 2, 74-83
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. Non-Diffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate
    Sathish Dasari and Bhabani S. Mallik
    J. Phys. Chem. B, 2018, 122, 9738
  28. 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
  29. Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules
    Sohag Biswas and Bhabani S. Mallik
    J. Phys. Chem. B, 2019, 123, 4278
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. Conformational dynamics of amyloid-β(16-22) peptide in aqueous ionic liquids
    Sathish Dasari and Bhabani S. Mallik*
    RSC Adv. 2020, 10 , 33248
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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, 2020, 125, 279
  62. 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
  63. 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
  64. Effects of Doped N, B, P, and S atoms on Graphene towards Oxygen Evolution Reactions
    Adyasa Priyadarsini and Bhabani S. Mallik*
    ACS Omega, 2021, accepted
  65. 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, accepted
  66. 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, accepted
  67. Conformation-induced Vibrational Spectral Dynamics of Hydrogen Peroxide and Vicinal Water Molecules
    Aritri Biswas and Bhabani S. Mallik*
    Phys. Chem. Chem. Phys., 2021, accepted
  68. 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, accepted
  69. Insignificant Effect of Temperature on Structure and Angular Jumps of Water near a Hydrophobic Cation
    Adyasa Priyadarsini and Bhabani S. Mallik*
    ACS Omega,2021, accepted
  70. 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, accepted
  71. Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines
    Dhileep N. Reddy and Bhabani S. Mallik*
    2021, submitted