Research Interests

Our basic interest is in understanding the structure and bonding in molecules large and small, nanostructures and solids employing state-of-art Quantum chemical calculations such as Post Hartree-fock and DFT as well as vintage tools extended Huckel. The main aim is extract the hidden chemical information available from the Quantitative calculations using qualitative molecular orbital theory. After the advent of quantum mechanics and high-speed computers, computational quantum chemistry has placed itself as an inexpendable tool for chemists; However, the basic chemical information required for chemists are mostly unavailable directly from calculations. It is possible quantum mechanically to arrive at the equilibrium geometry and relative stability of isomers etc., directly from computations. But the explanation for the observed geometry, and energetic preferences is hidden, more often so deeply that it requires the efficient use age-old chemical bonding paradigms like chemical bond, conjugation, aromaticity etc., to remove the obscurity.

We specialize in making generalizations and explanations based on these fuzzy and abstract chemical paradigms, to arrive at pragmatically useful explanations and interpretations. Our scope is diverse, that spans across organic, inorganic, organometallic, compounds and even study properties which are predominantly considered physical like optical spectra and luminescence. For this we use molecular modeling tools like Spartan, Gaussian, ADF etc for molecules and Material studio (CASTEP), VASP etc., for periodic systems. We are also interested defining new invariants, for explaining chemical phenomena, designing algorithms that employs tools of artificial intelligence like heuristic reasoning, learning etc., and developing software primarily using C++ for their computation.