We are a computational chemistry group, with additional interests in computational physics. Our research
interests fall into: (i) ab initio electronic structure theory of atomic and molecular
and (ii) atomic and molecular properties, spectroscopy, and photochemistry. We design and apply quantum
mechanical many-body methods that enable precise determination of the ground and excited state potential
energy surfaces and properties of molecular systems. We are also interested in accurate quantum
mechanical calculations for highly correlated many-electron systems.
Currently, we are investigating the spectroscopic properties of atom embedded in the
neutral and charged fullerene. The redistribution of electron density for the
encapsuled atom furnishes interesting results on the oscillator strengths and
transition probabilities indicating the endohedral effect. This is likely to
be of importance for analyzing confinement effects in geological samples. In
addition, we are studying the spectroscopic properties of system(s) containing heavy atom(s)
using state-specific multi-reference coupled cluster theory.