Our work is focused on the investigation and modeling of catalytic activities, in molecules and materials, with an aim of contributing to (i) human healthcare and (ii) green & sustainable chemistry. In our group we mainly utilize density functional theory (DFT) 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 molecule activations
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Gas storage and surface reactions
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Non-covalent interaction guided catalysis and self-assembly
