Primary Area of Research: Computational Chemistry

Our current research focuses on modeling chemical reactions in condensed matter systems using molecular dynamics techniques. Our group developed novel ab initio and QM/MM MD techniques and enhanced sampling methods to improve the accuracy and efficiency of computational methods for mechanistic studies and free energy calculations of complex catalytic systems.

We also co-develop the CPMD density functional program package. Our lab is also developing a new electronic structure program package, which will be released by the end of 2022.

Our group has also developed atomistic force fields to model systems like polymer-oxide interface, alumino-silicates, high-performance polymers, and polymer nanocomposites.

Some of the major research achievements are below:

Last updated on Sep 15 (2021) by Nisanth N. Nair