Computational and Theoretical Chemistry Research Group

What we do

Our group is actively involved to understand the structure and dynamics of different complex systems and diffusion of guests in different nanoporous materials of industrial importance in the molecular level by using different theoretical and computational tools like monte carlo and molecular dynamics simulations. Our group is actively involved to understand structure and dynamics of ionic liquids and their influence during celluclose degradation. We are also interested to design new drugs from different metal clusters. This includes Density Functional Theory (DFT) study of different transition metal clusters and their derivatives at the molecular level.

PhD Positions Available
Bright and Highly Motivated Students Interested to Work on Modelling and Simulation of Chemically and Biologically Relevent Systems are Encouraged to Apply Through the PhD program of the Department of Chemical Sciences