Our work is focused on the investigation and modeling of catalytic activities, in enzymes, synthetic complexes and on surfaces to derive meaningful insights about the mechanisms of these molecular machines, with an aim of contributing to (1) human healthcare, (2) green & sustainable chemistry and (3) catalytic chemistry. In our group we mainly utilize quantum chemical methodology to provide an unambiguous picture of the reaction mechanism to provide insights for design and development of systems with higher efficacy and optimum reactivity. Our primary research interest lies on:
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Bio-inspired homogeneous catalytic reactions
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Small molecular activations
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Gas storage and surface reactions
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Non-covalent interaction guided catalysis and aggregation
