| Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles BS Mallik, A Semparithi, A Chandra The Journal of Physical Chemistry A 112 (23), 5104-5112, 2008 | 142 | 2008 |
| A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl− ions BS Mallik, A Semparithi, A Chandra The Journal of chemical physics 129 (19), 2008 | 114 | 2008 |
| Hydrogen bond and residence dynamics of ion–water and water–water pairs in supercritical aqueous ionic solutions: Dependence on ion size and density BS Mallik, A Chandra The Journal of chemical physics 125 (23), 2006 | 83 | 2006 |
| Iron promoted C3–H nitration of 2 H-indazole: direct access to 3-nitro-2 H-indazoles A Murugan, KR Gorantla, BS Mallik, DS Sharada Organic & Biomolecular Chemistry 16 (28), 5113-5118, 2018 | 43 | 2018 |
| Vibrational Spectral Diffusion in Supercritical D2O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial … BS Mallik, A Chandra The Journal of Physical Chemistry A 112 (51), 13518-13527, 2008 | 43 | 2008 |
| Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid BS Mallik, JI Siepmann The Journal of Physical Chemistry B 114 (39), 12577-12584, 2010 | 42 | 2010 |
| Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study S Dasari, BS Mallik Journal of Molecular Liquids 301, 112449, 2020 | 36 | 2020 |
| Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization TDN Reddy, BS Mallik Physical Chemistry Chemical Physics 19 (16), 10358-10370, 2017 | 36 | 2017 |
| Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids DNR Thummuru, BS Mallik The Journal of Physical Chemistry A 112 (42), 8097–8107, 2017 | 33 | 2017 |
| 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 JR Choudhuri, VK Yadav, A Karmakar, BS Mallik, A Chandra Pure and Applied Chemistry 85 (1), 27-40, 2012 | 29 | 2012 |
| Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors TR Kartha, BS Mallik Materials Today Communications 25, 101588, 2020 | 27 | 2020 |
| Dynamics and spectral response of water molecules around tetramethylammonium cation A Biswas, A Priyadarsini, BS Mallik The Journal of Physical Chemistry B 123 (41), 8753-8766, 2019 | 25 | 2019 |
| Interstitial voids and resultant density of liquid water: a first-principles molecular dynamics study S Biswas, D Chakraborty, BS Mallik ACS omega 3 (2), 2010-2017, 2018 | 25 | 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 … G Kumar, TR Kartha, BS Mallik The Journal of Physical Chemistry C 122 (46), 26315–26325, 2018 | 25 | 2018 |
| Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation … TDN Reddy, BS Mallik Physical Chemistry Chemical Physics 22 (6), 3466-3480, 2020 | 24 | 2020 |
| An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water BS Mallik, A Chandra Journal of Molecular Liquids 143 (1), 31-34, 2008 | 23 | 2008 |
| Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations S Biswas, BS Mallik ChemistrySelect 2 (1), 74-83, 2017 | 22 | 2017 |
| Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide S Biswas, BS Mallik Journal of Chemical & Engineering Data 59 (10), 3250-3257, 2014 | 22 | 2014 |
| Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study# BS Mallik, A Chandra Journal of Chemical Sciences 124, 215-221, 2012 | 22 | 2012 |
| Structural and thermophysical anomalies of liquid water: A tale of molecules in the instantaneous low-and high-density regions A Priyadarshini, A Biswas, D Chakraborty, BS Mallik The Journal of Physical Chemistry B 124 (6), 1071-1081, 2020 | 21 | 2020 |
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