At Vellore Institute of Technology (VIT), Chennai, I study graphene-supported cobalt–thiourea catalysts for ORR/OER. I construct and optimize catalyst models using spin-polarized DFT, then analyze oxygen adsorption and reaction intermediates.
I use vibrational analysis and the computational hydrogen electrode framework to compare reaction-step energetics. My analysis of orbitals, electrostatic potential, and charge and spin redistribution helps interpret oxygen-intermediate stabilization.
For a related project, I built a periodic Co–thiourea/graphene/O₂ model and performed spin-polarized AIMD using VASP. I processed trajectories into extxyz data and analyzed Co–O₂ distance over simulation time; longer-timescale MLMD work remains ongoing.
I’ve also analyzed retrosynthetic route-search outcomes for carbonic anhydrase II ligands using AiZynthFinder, and collaborated on Gaussian DFT calculations for rhenium-complex HER catalysts. I contributed software and visualization to a 2026 peer-reviewed publication on a titanium(IV) complex.
