Atomistic Modeling and Simulation

     Our research focuses on gaining better understanding of complex physico-chemical processes in nature such as, fast ion transport in solids, phase transitionsmelting of nano-clusters, solvation, H-bonding, proton transport in water, reaction mechanisms, swelling of clay-minerals etc. We employ variety of atomistic computer simulation techniques such as, classical and ab-initio molecular dynamics, Monte Carlo, Metadynamics etc in this pursuit.