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. Lately, we also use machine learning principles to design novel catalyst and new reaction pathways. 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 organo- and supramolecular catalysis
News
The Computational Catalysis Group at Indian Institute of Technology, Kharagpur is looking for 1-2 PhD research scholars in computational chemistry in collaboration with experiments in the following areas:
(1) Bio-inspired C-H activation or C=C hydroxylation, (2) Small molecule activation by 3d transition metals and (3) Non-covalent interactions assisted catalysis.
Interested students please contact Dr. Lisa Roy (L.Roy@edu.iitkgp.ac.in) with your CV, but application should be submitted through the following link: https://www.iitkgp.ac.in/phd-admission by 31st March 2025. Please select Department of Education as your first choice if you want to work with us