Our primary research interest lies in the broad area of catalysis which include reactivity study of metalloenzyme and model complexes, organo-catalysts, and metal-organic-frameworks/covalent-organic-frameworks in order to computationally design novel catalytic systems for sustainable energy and resources. We mainly use combined density functional and wave-function based methods like the multireference and local pair natural orbital coupled cluster techniques and semi-empirical tight binding approaches to deliver a reliable picture of the catalyst active site binding, aggregation, and reaction mechanism. We are mainly focused on three different sub-topics:
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Bio-inspired C-H activation or C=C hydroxylation
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Small molecule activation by 3d transition metals
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Non-covalent interactions assisted catalysis
