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About Us

IIT Mandi

Computational Catalysis

We are a Computational Chemistry group based on the School of Basic Sciences (SBS) 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, C-C coupling reactions.

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.

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.

© Computational Catalysis Laboratory 2019

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