Abstract:
Computational Catalysis has been established at due to the enormous conceptual developments in transition state theories and appropriate quantum chemical methods. While first-principle computations, mainly using density functional theory, are possible to elucidate the intermediates and barriers thus identifying the catalyst, qualitative principles of reactivity using Fukui functions have been used to identify the sites of attack and thus ease the computation. Applications of bond activations using metal clusters from our group will be presented to highlight the scope of computation in this field.
Bio-sketch:
Prof. Sourav Pal is a theoretical chemist, currently serving as the Professor and Head of Chemistry at Ashoka University. Prior to that, he completed his tenure as Director of Indian Institute of Science Education and Research (IISER) Kolkata and Director of CSIR-National Chemical Laboratory (NCL), Pune. Prof. Pal's research contributions include methodological and conceptual developments in electronic structure theory, density-based chemical reactivity, and computational materials science. He has received numerous awards and honors for his work, including the Shanti Swarup Bhatnagar Award in Chemical Sciences and the SASTRA-CNR Rao Award in Chemistry & Materials Science. He is a Fellow of multiple scientific academies and has held various leadership positions in chemical societies and organizations. Prof. Pal has also authored a book and numerous publications in international peer-reviewed journals.
C021