Bhabani Shankar Mallik

Bhabani Shankar Mallik is a Professor in the Department of Chemistry at the Indian Institute of Technology Hyderabad. His research focuses on Computational Chemistry, Molecular Dynamics, and First Principle Calculations for energy materials and catalysis. He leads the BSM Lab, which utilizes High-Performance Computing (HPC) resources like ParamSeva@IITH (838 TFLOPS, 7500 cores).

• Research Areas: Structure/Dynamics of Ionic Liquids, Catalysis (Homogeneous/Heterogeneous), Energy Materials, Microkinetic Theory, Machine Learning in Chemistry, Vibrational Spectroscopy

His recent publications analyze ionic transport mechanisms in solid-state electrolytes, electrocatalytic processes for nitrogen reduction, and proton transfer dynamics in aqueous systems. He teaches courses like Modern Simulation Methods and Principles of Quantum Chemistry.