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About Us

We are a Computational Chemistry group based at the School of Chemical Sciences (SCS) at the Indian Institute of Technology (IIT) Mandi. Our research primarily focuses on the computational design and development of novel catalysts for challenging chemical transformations, such as small-molecule (O2, CO2, N2, H2O, H2, CH4) activation, C-H functionalization, and C-C coupling reactions.


IIT Mandi

IIT Mandi is one of the premier technology and research institutions in India situated in the lap of Himalayas. Being among the young members of the IIT family, the institute offers highly dynamic research and educational environment.

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Computational Catalysis

The research area Computational Catalysis involves the application of modern computational techniques based on quantum chemistry to gather electronic-level understanding of the catalytic processes. Such understanding guides the rational design and development of new catalytic systems.

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