Research in CTCRL focusses on modeling structure, properties, reactivity, and spectroscopy of molecules and complex systems using computational quantum chemistry and molecular dynamics. Several scientific breakthroughs in the understanding of nonlinear optical response, sensing behavior, and catalytic response of novel materials have led to many scientific publications in well reputed international journals. Because of this, CTCRL has been approached by many experimental groups for collaboration.

A few areas of computational chemistry where our group is currently working on are

        1. Conducting organic polymers

        2. Pristine and doped grapheme

        3. Metal and metal oxide clusters

        4. Non-bonding interactions

        5. Benchmarking studies

        6. Anharmonic vibrational spectroscopy

        7. Transition metal catalysis.

        8. Photoswitches, Photoswitchable catalysis.

        9.Metal Organic framework

        10. Structure property relationship