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Mechanistic understanding of the catalytic reaction has been an important and active field of research in computational organic chemistry. The quantum mechanical understanding of  catalytic reactions enable us to design new catalyst and predict new reaction mechanisms. Currently, in silico catalyst design is of great interest in generating the key structural motifs in highly demanding natural products and pharmacophores. We employ state of the art 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, bio mimetic reactions, C-H activation, etc. These findings will drive our way to design novel organo- and transition metal catalytic systems and artificial metalloenzymes, which aligns with our environmentally benign and economically attractive research motto for the generation of molecules of our interest.

Key Research Areas

  • Small Molecule Activation

  • Insilico Catalyst Design

  • Machine Learning in Catalysis

  • Design of Artificial Metalloenzymes

  • Photocatalysis

  • 2D-Materials 

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