IIT Kharagpur | India
Pratik Sarkar is a Ph.D. research scholar in Computational Chemistry at the Indian Institute of Technology Kharagpur, focusing on theoretical modeling of molecular and nanoscale systems using advanced quantum chemical methods. His research employs density functional theory (DFT) and high-level post–Hartree–Fock approaches, including CCSD(T) and DLPNO-CCSD(T), to investigate electronic structure, bonding, stability, and reactivity. A major theme of his work is the computational design of platinum-free nanocluster and nanoalloy catalysts based on boron, aluminum, and gallium for the oxygen reduction reaction, contributing to sustainable electrocatalysis. He also studies lithium–sulfur clusters to elucidate polysulfide intermediates and lithiation mechanisms relevant to next-generation battery technologies. In parallel, his research explores unconventional carbon chemistry, including planar pentacoordinate and hypercoordinate carbon motifs. By applying bonding and aromaticity analyses such as QTAIM, NICS, and AdNDP, he provides deep insights into multicenter bonding and electron delocalization. His work is published in leading physical chemistry journals and presented at national and international conferences.
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