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Prior to joining IIT Kharagpur, I held postdoctoral positions in the group of Prof. Francesco Paesani at the Chemistry and Biochemistry department of the University of San Diego, USA, and in the group of Prof. Daniel Borgis and Prof. Rodolphe Vuilleumier at the Department of Chemistry of Ecole Normale Supérieure, Paris, France. Furthermore, I pursued my graduate studies in the group of Prof. S. Balasubramanian at the Chemistry and Physics of Materials Unit of the Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India. During my postdoctoral tenure, my research primarily centred on employing advanced potential energy surfaces and many-body molecular dynamics to investigate aqueous systems, with the main objective of achieving chemical accuracy in property prediction. In my doctoral research, I concentrated on utilizing density functional theory and molecular dynamics, both empirical potential and DFT-based, for two primary objectives: (a) comprehending the adsorption behaviours of CO2 and other gases in metal-organic frameworks, and (b) elucidating the structures of CO2-derived compounds, including crystalline carbonic acid and liquid dimethyl carbonate. 

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The task of generating energy-minimized initial structures for supramolecular polymers poses a significant challenge due to their extensive molecular size and numerous interaction sites. To address this challenge, our research aims to develop an open-source versatile framework to generate energy-optimized supramolecular based oligomers in a user-controlled environment.

My research primarily focuses on elucidating the structures and dynamics of one-dimensional supramolecular polymers under the influence of solvent composition and the substitution of solute functional groups. To achieve this, I employ simulation methods, including molecular dynamics and density functional theory. Further,  enhanced sampling techniques and  Markov state modeling are utilized to obtain free energy profiles and rare  event dynamics. My research extend to the examination of effects of  macromolecular crowding on the biological functions in water.

My research primarily focuses on understanding ionic liquids' structural and orientational stability on metal surfaces upon adsorption. This includes exploring various orientations of the ion pairs in the gas phase and identifying the corresponding adsorption sites on the surfaces. The electrostatic interactions are also explored to explain the nature of adsorption and the system's stability. These are achieved by employing first principle density functional theory and replica exchange molecular dynamics simulations. The calculations then extend to bulk ionic liquids, thereby developing force field parameters for the bulk system.