Browse by IITH Authors

Mallik, Bhabani Shankar (2023) Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide. Journal of Physical Chemistry B, 127 (13). pp. 2991-3000. ISSN 1520-6106

Mallik, Bhabani Shankar (2023) Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water. Journal of Physical Chemistry C, 127 (5). pp. 2544-2557. ISSN 1932-7447

Biswas, Aritri and Mallik, Bhabani Shankar (2023) 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). pp. 236-248. ISSN 1520-6106

Mallik, Bhabani Shankar and Kurra, Narendra (2023) Ambipolar Electrochemistry of Pre-Intercalated Ti3C2Tx MXene in Ionic Liquid Electrolyte. Batteries & Supercaps, 6 (5). e202300009. ISSN 2566-6223

Gorantla, Koteswara Rao and Mallik, Bhabani Shankar (2023) 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). pp. 160-168. ISSN 1089-5639

Biswas, A. and Mallik, B.S. (2022) Vibrational spectral dynamics and ion-probe interactions of the hydrogen-bonded liquids in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Chemical Physics, 559 (111519). pp. 1-13. ISSN 0301-0104

Gorantla, K.R. and Mallik, Bhabani Shankar (2022) Mechanistic Insights into Cobalt-Based Water Oxidation Catalysis by DFT-Based Molecular Dynamics Simulations. The journal of physical chemistry. A, 126 (21). pp. 3301-3310. ISSN 1520-5215

Kumar Das, Nipu and Mallik, Bhabani Shankar and Banerjee, Tamal and et al, . (2022) Experimental and molecular dynamic insights on the thermophysical properties for MWCNT-Phosphonium based eutectic thermal media. Journal of Molecular Liquids, 354. pp. 1-14. ISSN 0167-7322

Biswas, Aritri and Mallik, Bhabani Shankar (2022) 2D IR spectra of the intrinsic vibrational probes of ionic liquid from dispersion corrected DFT-MD simulations. Journal of Molecular Liquids, 348. pp. 1-10. ISSN 0167-7322

Gorantla, Koteswara Rao and Mallik, Bhabani S. (2022) Catalytic Mechanism of Competing Proton Transfer Events from Water and Acetic Acid by [CoII(bpbH2)Cl2] for Water Splitting Processes. The Journal of Physical Chemistry A, 126 (8). pp. 1321-1328. ISSN 1089-5639

Dasari, Sathish and Mallik, Bhabani Shankar (2022) Conformational dynamics of polymers in ethyl ammonium nitrate from advanced sampling methods. Computational Materials Science, 203. pp. 1-8. ISSN 0927-0256

Behura, R. and Panigrahi, R. and Mallik, Bhabani Shankar and et al, . (2022) Fluorescent sensing of water in DMSO by 2,4-dinitrophenyl hydrazine derived Schiff base. Journal of Molecular Structure, 1251. ISSN 0022-2860

Biswas, Aritri and Mallik, Bhabani Shankar (2022) 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). pp. 5134-5147. ISSN 1089-5639

Biswas, Aritri and Mallik, Bhabani Shankar (2022) 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). pp. 5523-5533. ISSN 1520-6106

Biswas, Aritri and Mallik, Bhabani Shankar (2022) 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). pp. 8838-8850. ISSN 1520-6106

Biswas, Aritri and Mallik, Bhabani Shankar (2022) 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). pp. 8838-8850. ISSN 1520-6106

Biswas, Aritri and Mallik, Bhabani Shankar (2022) Multiple Ensembles of the Hydrogen‐bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN − Probe. ChemPhysChem. ISSN 1439-4235

Gorantla, Koteswara Rao and Mallik, Bhabani Shankar (2022) Non-heme oxoiron complexes as active intermediates in the water oxidation process with hydrogen/oxygen atom transfer reactions. Dalton Transactions. pp. 1-10. ISSN 1477-9226

Sethi, Sipun and Panigrahi, Rachita and Mallik, Bhabani Shankar and et al, . (2022) Novel Heteroleptic Uranyl(VI) Complexes Incorporating Tetradentate and Bidentate Chelating Ligands: Deviation from the O yl ‐U‐O yl Linearity. ChemistrySelect, 7 (35). ISSN 2365-6549

Ramesh, Perla and Mallik, Bhabani Shankar and Satyanarayana, G. and et al, . (2022) Recyclable Aliphatic Nitrile-Template Enabled Remote meta-C–H Functionalization at Room Temperature. The Journal of Organic Chemistry, 87 (5). pp. 2204-2221. ISSN 0022-3263

Biswas, Aritri and Mallik, Bhabani S. (2022) Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra. Chemical Physics, 553. pp. 1-10. ISSN 0301-0104

Priyadarsini, Adyasa and Mallik, Bhabani S. (2022) Site dependent catalytic water dissociation on an anisotropic buckled black phosphorus surface. Physical Chemistry Chemical Physics, 24 (4). pp. 2582-2591. ISSN 1463-9076

Priyadarsini, Adyasa and Mallik, Bhabani Shankar (2022) Structure and rotational dynamics of water around hydrogen peroxide. Journal of Molecular Liquids, 348. pp. 1-8. ISSN 0167-7322

Gorantla, K.R. and Mallik, B.S. (2021) Mechanistic Insight into the O2Evolution Catalyzed by Copper Complexes with Tetra- And Pentadentate Ligands. Journal of Physical Chemistry A, 125 (29). pp. 6461-6473. ISSN 10895639

Kartha, Thejus R and Mallik, Bhabani Shankar (2021) Molecular Dynamics and Emerging Network Graphs of Interactions in Dinitrile-Based Li-Ion Battery Electrolytes. The Journal of Physical Chemistry B, 125 (26). pp. 7231-7240. ISSN 1520-6106

Biswas, Aritri and Mallik, Bhabani S. (2021) Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals. Journal of Physical Chemistry B, 125 (25). pp. 6994-7008. ISSN 15206106

Priyadarsini, Adyasa and Mallik, B.S. (2021) Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorous. Journal of Physical Chemistry B, 125 (27). pp. 7527-7536. ISSN 15206106

Priyadarsini, Adyasa and Mallik, Bhabani Shankar (2021) Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets. The Journal of Physical Chemistry B, 125 (42). pp. 11697-11708. ISSN 1520-6106

Priyadarsini, Adyasa and Mallik, Bhabani S. (2021) 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). pp. 1138-1149. ISSN 0192-8651

Biswas, Aritri and Mallik, Bhabani S. (2021) Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules. Physical Chemistry Chemical Physics, 23 (11). pp. 6665-6676. ISSN 1463-9076

Priyadarsini, Adyasa and Mallik, Bhabani S. (2021) Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions. ACS Omega, 6 (8). pp. 5368-5378. ISSN 2470-1343

Reddy, Th Dhileep N. and Mallik, Bhabani S. (2021) 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). pp. 5587-5600. ISSN 1520-6106

Kartha, Thejus R. and Reddy, Dhileep N. and Mallik, Bhabani Shankar (2021) Insights into the structure and ionic transport in ‘water-in-bisalt’ electrolytes for lithium-ion batteries. Materials Advances, 2 (23). pp. 7691-7700. ISSN 2633-5409

Priyadarsini, Adyasa and Mallik, Bhabani Shankar (2021) Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation. ACS Omega, 6 (12). pp. 8356-8364. ISSN 2470-1343

Gorantla, Koteswara Rao and Mallik, Bhabani S. (2021) 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). pp. 279-290. ISSN 1089-5639

Gorantla, Koteswara Rao and Mallik, Bhabani Shankar (2021) Mechanism and Electronic Perspective of Oxygen Evolution Reactions Catalyzed by [Fe(OTf)2(bpbp)]. Journal of Physical Chemistry C, 125 (2). pp. 1313-1322. ISSN 1932-7447

Kartha, Thejus R. and Mallik, Bhabani Shankar (2021) Molecular Dynamics and Emerging Network Graphs of Interactions in Dinitrile-Based Li-Ion Battery Electrolytes. The Journal of Physical Chemistry B, 125 (26). pp. 7231-7240. ISSN 1520-6106

Priyadarsini, Adyasa and Mallik, Bhabani S. (2021) Proton transfer from water to aromatic N-heterocyclic anions from DFT-MD simulations. Journal of Molecular Graphics and Modelling, 103 (107818). ISSN 10933263

Reddy, Th. Dhileep N. and Mallik, Bhabani Shankar (2021) Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes. The Journal of Physical Chemistry B, 125 (37). pp. 10551-10561. ISSN 1520-6106

Kartha, Thejus R. and Mallik, Bhabani S. (2021) Structure and Transport of Solvent Ligated Octahedral Mg-Ion in an Aqueous Battery Electrolyte. Journal of Chemical & Engineering Data, 66 (3). pp. 1543-1554. ISSN 0021-9568

Gorantla, Koteswara Rao and Mallik, Bhabani S. (2021) Understanding the role of fluorination in the mechanistic nature of the water splitting process catalyzed by cobalt tris-(2-pyridylmethyl)amine complexes. Sustainable Energy & Fuels, 5 (8). pp. 2313-2324. ISSN 2398-4902

Ramesh, P. and Mallik, B. S. and Satyanarayana, G. and et al, . (2021) A simple removable aliphatic nitrile template 2-cyano-2,2-di-isobutyl acetic acid for remote meta-selective C–H functionalization. Organic Chemistry Frontiers, 8 (9). pp. 1959-1969. ISSN 2052-4129

Dasari, Sathish and Mallik, Bhabani S. (2020) Ion-induced free energy landscapes of Aβ33–42 peptide dimer in wet ionic liquids. Journal of Molecular Liquids, 318. p. 114026. ISSN 01677322

Biswas, Sohag and Mallik, Bhabani S. (2020) Negligible Effect on the Structure and Vibrational Spectral Dynamics of Water Molecules Near Hydrophobic Solutes. ChemistrySelect, 5 (37). pp. 11549-11559. ISSN 2365-6549

Gorantla, Koteswara Rao and Mallik, Bhabani S. (2020) Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex. Theoretical Chemistry Accounts, 139 (10). ISSN 1432-881X

Dasari, Sathish and Mallik, Bhabani S. (2020) Conformational dynamics of amyloid-β (16–22) peptide in aqueous ionic liquids. RSC Advances, 10 (55). pp. 33248-33260. ISSN 2046-2069

Sethi, Sipun and Panigrahi, Rachita and Paul, Avijit Kumar and Mallik, Bhabani S. and Parhi, Purnendu and Das, Pradeep Kumar and Behera, Nabakrushna (2020) Detailed characterization of dioxouranium(vi) complexes with a symmetrical tetradentate N2O2-benzil bis(isonicotinoyl hydrazone) ligand. Dalton Transactions, 49 (30). pp. 10603-10612. ISSN 1477-9226

Reddy, Th. Dhileep N. and Mallik, Bhabani S. (2020) Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids. The Journal of Physical Chemistry B, 124 (31). pp. 6813-6824. ISSN 1520-6106

Reddy, Th. Dhileep N. and Mallik, Bhabani S. (2020) Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B, 124 (24). pp. 4960-4974. ISSN 1520-6106

Biswas, Sohag and Mallik, Bhabani Shankar (2020) Aqueous hydroxyl group as the vibrational probe to access the hydrophobicity of amide derivatives. Journal of Molecular Liquids, 301. pp. 1-14. ISSN 0167-7322 (In Press)

Biswas, Aritri and Dasari, Sathish and Mallik, Bhabani S. (2020) Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations. The Journal of Physical Chemistry B, 124 (47). pp. 10752-10765. ISSN 1520-6106

Dasari, Sathish and Mallik, Bhabani S. (2020) Conformational Free-Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods. The Journal of Physical Chemistry B, 124 (31). pp. 6728-6737. ISSN 1520-6106

Biswas, Aritri and Mallik, Bhabani S. (2020) Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations. Physical Chemistry Chemical Physics, 22 (48). pp. 28286-28296. ISSN 1463-9076

Biswas, Sohag and Mallik, Bhabani S. (2020) Differing preferential ion binding to the peptide bond in ionic environment from classical and first principles molecular dynamics simulations. Journal of Molecular Liquids, 318. p. 114257. ISSN 01677322

Biswas, Aritri and Mallik, Bhabani Shankar (2020) Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell. RSC Advances, 10. pp. 6658-6670. ISSN 2046-2069

Biswas, Aritri and Mallik, Bhabani S. (2020) Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell. RSC Advances, 10 (11). pp. 6658-6670. ISSN 2046-2069

Reddy, Th Dhileep and Mallik, Bhabani Shankar (2020) Heterogeneity in Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis. Physical Chemistry Chemical Physics. ISSN 1463-9076 (In Press)

Reddy, Th. Dhileep N. and Mallik, Bhabani S. (2020) 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, 22 (6). pp. 3466-3480. ISSN 1463-9076

Reddy, Th. Dhileep N. and Mallik, Bhabani Shankar (2020) Hydration behavior of protic ionic pair of methyl ammonium formate: A comparative molecular dynamics simulation study with their conjugate neutral forms. Computational and Theoretical Chemistry, 1172 (11266). pp. 1-9. ISSN 2210-271X

Kartha, Thejus R. and Mallik, Bhabani S. (2020) Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors. Materials Today Communications, 25. p. 101588. ISSN 23524928

G, Koteswara Rao and Mallik, Bhabani Shankar (2020) 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. The Journal of Physical Chemistry C, 124 (1). pp. 205-218. ISSN 1932-7447 (In Press)

Reddy, Th Dhileep N and Mallik, Bhabani Shankar (2020) 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). pp. 1811-1827. ISSN 2046-2069

Reddy, Th. Dhileep N. and Mallik, Bhabani S. (2020) 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). pp. 1811-1827. ISSN 2046-2069

Biswas, Sohag and Mallik, Bhabani S. (2020) Probing the vibrational dynamics of amide bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in water. Computational and Theoretical Chemistry, 1190. p. 113001. ISSN 2210271X

Gorantla, Koteswar Rao and Mallik, Bhabani Shankar (2020) Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities. The Journal of Physical Chemistry A, 124 (5). pp. 836-848. ISSN 1089-5639

Reddy, Th Dhileep N and Mallik, Bhabani Shankar (2020) Reciprocity between ion-dipole and hydrogen bond interactions in the binary mixtures of N,N-Dimethylformamide with ionic liquids. Journal of Molecular Liquids. ISSN 0167-7322 (In Press)

Kartha, Thejus R and Mallik, Bhabani Shankar (2020) Revisiting LiClO4 as an electrolyte for Li-ion battery: Effect of aggregation behavior on ion-pairing dynamics and conductance. Journal of Molecular Liquids, 302. p. 112536. ISSN 0167-7322

Dasari, Sathish and Mallik, Bhabani Shankar (2020) Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study. Journal of Molecular Liquids, 301. p. 112449. ISSN 0167-7322

Biswas, Sohag and Mallik, Bhabani S. (2020) Solvent-mediated dynamics and stretching profile of amide modes: QM/MM simulations of N-methylacetamide in ionic and various molecular liquids. Journal of Molecular Liquids, 317. p. 114202. ISSN 01677322

Priyadarsini, Adyasa and Biswas, Aritri and Mallik, Bhabani Shankar and et al, . (2020) 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. ISSN 1520-6106

Reddy, Th Dhileep Nagi and Mallik, Bhabani Shankar (2020) Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations From Molecular Dynamics Simulations. The Journal of Physical Chemistry B. ISSN 1520-6106 (In Press)

Biswas, Aritri and Mallik, Bhabani Shankar (2020) Structure and stretching dynamics of water molecules around an amphiphilic amide from FPMD simulations: A case study of N,N-dimethylformamide. Journal of Molecular Liquids. p. 112524. ISSN 0167-7322

Priyadarsini, Adyasa and Dasari, Sathish and Mallik, Bhabani S. (2020) 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). pp. 6039-6049. ISSN 1089-5639

Biswas, Aritri and Mallik, Bhabani S. (2020) Ultrafast Aqueous Dynamics in Concentrated Electrolytic Solutions of Lithium Salt and Ionic Liquid. The Journal of Physical Chemistry B, 124 (44). pp. 9898-9912. ISSN 1520-6106

Biswas, Aritri and Priyadarsini, Adyasa and Mallik, Bhabani Shankar (2019) Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation. The Journal of Physical Chemistry B. ISSN 1520-6106

Biswas, Sohag and Mallik, Bhabani Shankar (2019) Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules. The Journal of Physical Chemistry B. ISSN 1520-6106

Aashish, Tsunduru and Mallik, Bhabani Shankar (2019) Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase. The Journal of Physical Chemistry C. ISSN 1932-7447

Aashish, T and Mallik, Bhabani Shankar (2019) Rattling transport of Li+ ions in the cavities of Model Solid Electrolyte Interphases. Masters thesis, Indian institute of technology Hyderabad.

Gupta, Rahul and Kartha, Thejus R and Mallik, Bhabani Shankar (2019) Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations. ACS Omega. ISSN 2470-1343

Biswas, Sohag and Mallik, Bhabani Shankar (2019) Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of Aqueous Solution of Tetrafluoroborate. Journal of Physical Chemistry B. pp. 1-30. ISSN 1520-6106 (In Press)

Mahajan, Dhruv and Mallik, Bhabani Shankar (2019) A computational study on α-pyranylidene and α-thiopyranylidene as donor fragments in dye-sensitized solar cells. Masters thesis, Indian institute of technology Hyderabad.

Dasari, Sathish and Mallik, Bhabani Shankar (2018) Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-methylimidazolium Acetate. ACS Omega, 3 (7). pp. 8344-8354. ISSN 2470-1343

Panda, Tarun K and Harinath, Adimulam and Bhattacharjee, J and Gorantla, Koteswar Rao and Mallik, Bhabani Shankar (2018) Hydroboration, Cyanosilylation, and Sequential Cyanosilylation-Hydroboration of Carbonyl Compounds using Ti(IV) Amido Complex as an Efficient Catalyst. European Journal of Organic Chemistry. ISSN 1434-193X

Biswas, Sohag and Chakraborty, Debashree and Mallik, Bhabani Shankar (2018) Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study. ACS Omega, 3 (2). pp. 2010-2017. ISSN 2470-1343

Murugan, Arumugavel and Gorantla, Koteswar Rao and Mallik, Bhabani Shankar and D S, Sharada (2018) Iron promoted C3–H nitration of 2H-indazole: direct access to 3-nitro-2H-indazoles. Organic and Biomolecular Chemistry, 16 (28). pp. 5113-5118. ISSN 1477-0520

Murugan, A and Gorantla, Koteswar and Mallik, Bhabani Shankar and D S, Sharada (2018) Iron promoted C3–H nitration of 2H-indazole: direct access to 3-nitro-2H-indazoles†. Organic and Biomolecular Chemistry, 16. pp. 5113-5118. ISSN 1477-0520

Rahul, Rahul and Mallik, Bhabani Shankar (2018) Molecular Dynamics Study of Ionic Liquid [Bmim][OTf]. Masters thesis, Indian Institute of Technology, Hyderabad.

Dasari, Sathish and Mallik, Bhabani Shankar (2018) Non-Diffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate. Journal of Physical Chemistry B. ISSN 1520-6106

Dasari, Sathish and Mallik, Bhabani Shankar (2018) Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate. Journal of Physical Chemistry B, 122 (42). pp. 9378-9746. ISSN 1520-6106

Kumar, Gaurav and Kartha, Thejus R and Mallik, Bhabani Shankar (2018) 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. Journal of Physical Chemistry C. pp. 1-22. ISSN 1932-7447

Biswas, Sohag and Mallik, Bhabani Shankar (2017) Computational study of structure, dynamics and spectral signature of water molecules around neutral and charged solutes. PhD thesis, Indian Institute of Technology Hyderabad.

Reddy, T D and Mallik, Bhabani Shankar (2017) Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization. Physical Chemistry Chemical Physics, 19 (16). pp. 10358-10370. ISSN 1463-9076

Thummuru, Dhileep Nagi Reddy and Mallik, Bhabani Shankar (2017) Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids. The Journal of Physical Chemistry A. ISSN 1089-5639 (In Press)

Biswas, S and Mallik, Bhabani Shankar (2017) Time-dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform. Physical Chemistry Chemical Physics, 19 (15). pp. 9912-9922. ISSN 1463-9076

Biswas, S and Mallik, Bhabani Shankar (2017) Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations. ChemistrySelect, 2 (1). pp. 74-83. ISSN 2365-6549

Bhattacharjee, J and Das, S and Reddy, D N and Nayek, H P and Mallik, Bhabani Shankar and Panda, Tarun K (2016) Alkali Metal and Alkaline Earth Metal Complexes with the Bis(borane-diphenylphosphanyl)amido Ligand – Synthesis, Structures, and Catalysis for Ring-Opening Polymerization of ϵ-Caprolactone. Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie, 642 (2). pp. 118-127. ISSN 0044-2313

Adimulam, H and Kukri, D P and Mallik, Bhabani Shankar and Panda, Tarun K (2016) Formation of BH3 Adducts with Pyridine-2-Methylaminophosphine ligands: An experimental and computational study. Journal of Chemical Sciences, 128 (1). pp. 53-60. ISSN 0974-3626

Khongsit, Larisha and Mallik, Bhabani Shankar (2016) Hydrolysis of nitrosyl and thiosulfate anions: Structure and reactivity of water molecules in the first hydration shell. Masters thesis, Indian Institute of Technology Hyderabad.

Ansari, Saima and Mallik, Bhabani Shankar (2016) Hydrolysis of protonated diazoalkanes: Tracing the mechanism of catalyzed and non-catalyzed reactions. Masters thesis, Indian Institute of Technology Hyderabad.

Biswas, S and Mallik, Bhabani Shankar (2016) Proton transfer from water to anion: Free energy profile from first principles metadynamics simulations. Journal of Molecular Liquids, 219. pp. 810-814. ISSN 0167-7322

Biswas, S and Dasgupta, T and Mallik, Bhabani Shankar (2016) 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. Chemical Physics, 477. pp. 46-51. ISSN 0301-0104

Biswas, S and Mallik, Bhabani Shankar (2016) A delicate case of unidirectional proton transfer from water to an aromatic heterocyclic anion. Physical Chemistry Chemical Physics, 18. pp. 29979-29986. ISSN 1463-9076

Naktode, K and Gupta, S D and Kundu, A and Jana, S K and Nayek, H P and Mallik, Bhabani Shankar and Panda, Tarun K (2015) Functionalisation of Imidazolin-2-imine to Corresponding Phosphinamine, Chalcogenide (O, S, Se, Te), and Borane Compounds. Australian Journal of Chemistry, 68 (1). pp. 127-136. ISSN 0004-9425

Biswas, S and Mallik, Bhabani Shankar (2015) Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature. Journal of Molecular Liquids, 212. pp. 941-946. ISSN 0167-7322

P, Priya and Mallik, Bhabani Shankar (2015) Computational Study of Ion-Molecule Interactions. Masters thesis, Indian Institute of Technology Hyderabad.

Kansal, Dhwani and Mallik, Bhabani Shankar (2015) Exploring Mechanistic Pathway of C-F Bond Activation to C-C Bond Formation with Grignard Reagents by First Principles Simulations. Masters thesis, Indian Institute of Technology Hyderabad.

Panda, Tarun K and Naktode, K and Mallik, Bhabani Shankar and Nayek, H P and Reddy, T D (2015) Heavier Group 2 Metal Complexes with Flexible Scorpionate Ligand based on 2-Mercaptopyridine. RSC Advances, 5. pp. 51413-51420. ISSN 2046-2069

Anga, S and Gupta, S D and Rej, S and Mallik, Bhabani Shankar and Panda, Tarun K (2015) Modeling of Transition State in Grignard Reaction of Rigid N-(aryl)imino-acenapthenone (Ar-BIAO): A Combined Experimental and Computational Study. Australian Journal of Chemistry, 68 (6). pp. 931-938. ISSN 0004-9425 (In Press)

Biswas, S and Mallik, Bhabani Shankar (2014) Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide. Journal of Chemical and Engineering Data, 59 (10). pp. 3250-3257. ISSN 0021-9568

Chakraborty, D and Mallik, Bhabani Shankar and Chandra, A (2014) An ab initio molecular dynamics study of water-carbon tetrachloride liquid-liquid interface: Nature of interfacial structure, hydrogen bonds and dynamics. Current Science , 106 (9). pp. 1207-1218. ISSN 0011-3891

Anga, S and Gupta, S D and Rej, S and Mallik, Bhabani Shankar and Panda, Tarun K (2014) Modelling of Transition State in Grignard Reaction of Rigid N-(Aryl)imino-Acenapthenone (Ar-BIAO): A Combined Experimental and Computational Study. Australian Journal of Chemistry, 68 (6). pp. 931-938. ISSN 0004-9425

Anga, S and Biswas, S and Kottalanka, R K and Mallik, Bhabani Shankar and Panda, Tarun K (2014) Structural and Mechanistic Insights of Substituted Perimidine - Experimental and Computational Studies. Canadian Chemical Transactions, 2 (1). pp. 72-82. ISSN 2291-6458

Naktode, K and Bhattacharjee, J and Das Gupta, S and Pada Nayek, H and Mallik, Bhabani Shankar and Panda, Tarun K (2014) Unprecedented calcium metalla-macrocycle having phosphinoselenoic amide and diphenylphosphinate in the coordination sphere. Journal of Inorganic and General Chemistry, 640 (5). pp. 994-999. ISSN 0044-2313

Kottalanka, R K and Laskar, P and Naktode, K and Mallik, Bhabani Shankar and Panda, Tarun K (2013) N-versus P-co-ordination for N-B and P-B bonded BH3 adducts for various phosphinamine ligands - An experimental and computational study. Journal of Molecular Structure, 1047. pp. 302-309. ISSN 0022-2860

Karmakar, Anwesa and Choudhuri, Jyoti Roy and Mallik, Bhabani Shankar and et al, . (2013) A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells. Chemical Physics, 412. pp. 13-21. ISSN 03010104

Chandra, A and Choudhuri, J R and Yadav, V K and Karmakar, A and Mallik, Bhabani Shankar (2013) 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. Pure and Applied Chemistry, 85 (1). pp. 27-40. ISSN 0033-4545

Mallik, Bhabani Shankar and Chandra, A (2012) Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study. Journal of Chemical Sciences, 124 (1). pp. 215-221. ISSN 0974-3626

Mallik, Bhabani Shankar and Kuo I, F W and Fried, L E and Siepmann, J I (2012) Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: A first principles molecular dynamics simulation study. Physical Chemistry Chemical Physics (14). pp. 4884-4890. ISSN 1463-9076