Research Themes

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 research. Our work is mainly focused in the following areas:

1. One of the group’s core research themes is to develop and implement continuum and atomistic approaches for modeling intermolecular interactions involving carbon nanostructures such as graphene, graphynes, carbon nanotubes, fullerenes etc. We probe adsorption on carbon-based substrates and encapsulation within carbon nanotubes and fullerenes for sensing, separation, and storage applications. We also employ quantum chemical approaches for probing the interactions of atoms, ions, molecules, and molecular clusters with carbon-based materials like graphene, nanoporous graphene, graphynes, fullerenes, and carbon nanotubes. We develop intermolecular force fields for carbon materials that could yield reasonably accurate results in short computational times. We often employ the electronic structure calculations as a benchmark to develop accurate modeling approaches. Global optimization of atomic and molecular clusters in pristine and adsorbed forms is yet another area intensely explored in the group. For this, we employ a swarm intelligence technique known as particle swarm optimization (PSO), which falls under the general ambit of artificial intelligence.

2. Yet another research theme of the group is broadly in the area of plasmonics. We employ approximate analytical approaches and finite-difference time-domain (FDTD) simulations to probe plasmonic features in metal nanostructures and their aggregates. The FDTD simulations are employed as benchmarks for modeling the plasmonic properties of nanostructures using analytic approaches. Quasi-static approximation and coupled dipole approximation are our favourites in plasmonics modeling. We design optimal plasmonic substrates for applications in surface-enhanced spectroscopy.