Dr. Gaurav Jhaa is a Postdoctoral Researcher at the Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Mohali. He completed his Ph.D. in Theoretical and Computational Chemistry at Pondicherry University in 2024, where he explored structure–property relationships in graphene oxide. Dr. Jhaa has published over 24 peer-reviewed papers across reputed journals and serves as a reviewer for journals such as Diamond and Related Materials, Materials Science & Engineering B, Environmental Research, etc. His goal is to identify materials with improved performance in energy and environmental applications by elucidating their electronic structure and properties. He works at the intersection of Quantum Chemistry, Materials Science, Solid State Chemistry, Electrochemistry, and Catalysis, providing atomic-level insights that significantly contribute to experimental work. His research interests span density functional theory (DFT), electronic structure analysis, molecular and materials modeling, and the design of semiconductors, TADF materials, and energy storage devices.