Hello everyone, welcome to my webpage

• I am working as a  "National Post-Doctoral Fellow" at Coal, Energy and Materials Sciences Division (CEMSD), CSIR-NEIST, Jorhat, Assam, India (Tenure Duration: 26/03/2024-Till date).

• I have worked as a "Post-Doctoral Fellow" at Advanced Computation and Data Sciences Division, CSIR-NEIST, Jorhat, Assam, India (Tenure Duration: 16/09/2022-18/03/2024).

I am Dr. Jyotirmoy Deb, a computational materials physicist specializing in density functional theory (DFT), electronic structure simulations, and machine learning (ML) for the discovery and design of advanced materials. Currently, I hold the prestigious National Post-Doctoral Fellowship (NPDF) at CSIR–NEIST, where my research focuses on the design of catalysts for clean energy applications, with emphasis on CO₂ reduction, hydrogen evolution and oxygen reduction, energy conversion, and sustainable materials innovation.

 My career is driven by the vision of using first-principles simulations to bridge theoretical physics, materials chemistry, and engineering applications. I explore how atomic-scale insights translate into real-world solutions in catalysis, optoelectronics, energy storage, and nonlinear optical (NLO) materials. By combining DFT with data-driven ML, I aim to accelerate materials screening, uncover design principles, and shorten the path from computation to experiment. 

I have authored 60+ research articles and book chapters, earning 1,950+ citations with an h-index of 26, and I am honoured to be listed among the World’s Top 2% Scientists. I also serve as a journal editor and peer reviewer for leading journals.