Development of new theory and algorithm using first principle quantum chemistry to study structure and dynamics of atoms and molecules in gas and condensed phase.

Use theory, computation and simulation to model materials and complex systems.

Theoretical elucidation of structure and spectra of organic molecules.

Development of general purpose software for applications to chemical problems.

Expertise in the theory of coupled-cluster based electronic structure methods for non-degenerate as well as near-degenerate electronic states.

General theoretical and computational expertise in electronic structure methods, like Hartree-Fock, configuration interaction, many-body perturbation theory, coupled-cluster and density functional based methods.

Expertise in molecular dynamics methods using quantum mechanical density functional electronic potential.

Expertise of applying theoretical tools (ab initio, semi-empirical and density functional) to materials and complex systems, including biological.