My primary research interest has centred around the mechanistic understanding of catalytic reactions using a variety of computational chemistry tools. To understand these catalytic processes, I have used quantum chemical calculations based on various levels of density functional theory (DFT) , time-dependent density functional theory (TD-DFT) and machine learning models. The areas of my research are following-
Development of linear and non-linear structure-activity relationships for copper-oxo catalysts for C-H activation reaction.
Organic Photo-redox catalysis and utilization of an automated workflow for excited state quantum chemistry calculations.
Frustrated Lewis Pair Chemistry
Catalytic hydrogenation using N-heterocyclic carbenes
Di-heme Enzyme based bio-inspired catalysts
Bonding and reactivity of low-valent organometallic compounds
Photophysical properties of solid-emitters