Computational Catalysis Group

We are a computational catalysis research group at the Department of Chemistry, Indian Institute of Technology Palakkad (IIT - PKD). Our work is focused on mechanistic aspects of catalysis. We employ modern computational techniques of quantum mechanics and molecular mechanics to gather an electronic level understanding of the inherent mechanistic details of various reactions ranging from small molecule activation, asymmetric catalysis, biomimetic reactions, C-H activation, etc.

​​​