Molecular simulations have become a powerful tool to understand and predict the structural, thermodynamic and dynamic properties of materials. Our department has exceptional depth and breadth in the area of molecular simulation techniques ranging from quantum chemistry to molecular dynamics, Monte Carlo, coarse-grained methods and statistical mechanics methods. Several of our faculty also work in the area of multiscale simulations. The range of materials being investigated includes soft materials, such as polymers and colloids, ionic materials, composite materials, semiconductors, metals, and liquid systems. The emphasis is on developing a fundamental understanding in a range of problems, such as understanding the thermodynamic aspects of phase transitions in condensed phases, the role of polar effects, hydrogen bonding and hydrophobic interactions on the structural and dynamic phenomena at nanoscale, selfassembly in soft condensed and solid-state materials and design of new catalysts.

Participating Faculty

PA, AC, RGP, JKS