Subrata Pal 

Hii..! I’m Subrata Pal, a Ph.D. student in physical chemistry at the University of Colorado Boulder, with a background in quantum chemistry, electronic structure theory, and computational materials science.

1. Why do some materials conduct electricity effortlessly while others stubbornly resist?

2. Why does one compound glow in vibrant colors while another remains dark?

3. Why do the tiniest tweaks in atomic arrangement—replacing oxygen with sulfur, shifting a layer by a fraction of an angstrom—completely transform a material’s electronic behavior?

For decades, scientists have worked forward: choose a material, simulate its properties, and hope something useful emerges. But what if we flipped this process?

What if we could start with a desired electronic property—say, a specific band gap or dispersion relation—and work backwards to discover the material that could realize it?

My current research explores how quantum chemical principles and electronic band structures can be harnessed to guide material design, especially for technologically relevant layered compounds such as Bi₂O₂Ch and topological insulators. 

I apply a combination of first-principles simulations (DFT, OpenMX, VASP) and tight-binding modeling (Slater-Koster, Wannier functions) to uncover how atomic-scale features influence material properties. I’m also deeply interested in the interface between quantum chemistry and condensed matter physics, as well as in building custom tools for high-throughput band structure analysis, orbital projections, and ARPES comparisons.

Previously, I earned my M.Sc. in Chemistry from IIT Kanpur, where I worked on orbital-free DFT, quantum thermodynamics, and time-dependent perturbation theory in molecular systems. I also participated in the SURGE'23 program, presented research at conferences, and received national scholarships and fellowships, including the ASCENT Fellowship at the University of Colorado Boulder.

Beyond research, I enjoy sculpting, running, reading world history, and experimenting with cuisines.