Swathi's Research Clan

The activities of our research group have been in the broad area of Theoretical Chemistry. Our main objective is to provide a fundamental understanding of various chemical systems and phenomena using the methods of theoretical chemistry. We employ analytical and computational approaches involving classical as well as quantum mechanical principles in our studies. Our work is mainly focused in the following areas:

 

1.     Quantum chemical investigations on understanding the interactions of atoms, ions, molecules and molecular clusters with the carbon-based materials like graphene, graphene oxide, graphane, graphyne, graphdiyne and carbon nanotubes using electronic structure methods.

2.     Modelling the encapsulation behavior of atoms, atomic clusters and various molecules into carbon nanotubes using analytical approaches.

3.     Study of optical excitations in metal nanostructures and their utility as substrates in surface-enhanced spectroscopy using classical electrodynamics.