Research

Primary Area of Research: Computational Chemistry

Ab initio study of large molecular clusters employing Molecular Tailoring Approach (MTA). Structure, energetics, vibrational-rotational spectra and to extend this approach to study molecular crystals including interactions responsible for crystal formation, growth of the crystal and bulk stability of molecules inside the crystals. Currently we are studying OCS-crystal. In view of this, I have planned to study the transition of small clusters to large clusters and ultimately the type of interaction between the molecules inside bulk of some crystals at ab initio level employing MTA.

Extension of our approach to construct molecular orbitals and measure band gaps for large systems using Molecular Tailoring Approach also to study open shell systems / ionized molecular clusters.