My research focuses on the rational design and development of new porous materials based on metal-organic frameworks (MOFs) for the efficient separation of gas molecules, using state-of-the-art multiscale computational modeling techniques. Developing accurate force field parameters to describe specific interaction between MOF atoms and guest molecules.
Received Indian Government two year SERB-National Post Doctoral Fellowship (N-PDF) 2019-2021
PSE - Physical and Engineering Division
Research Interests Keywords
Density functional Theory
grand canonical Monte Carlo simulation
Force field development