We work with Frenkel–Holstein models to simulate absorption spectra in molecular crystals and thin films. My research focuses on how electronic couplings, vibronic effects, and disorder shape exciton dynamics, energy transport, and the connection between microscopic structure and measurable optical response. We also perform Kinetic Monte Carlo simulations to study the transport properties of excitons in molecular crystal.

I study adsorption, diffusion, nucleation, and monolayer/cluster morphologies of small organic molecules on 2-Dimensional materials including hBN, graphene, and other related substrates. We combine classical Molecular Dynamics (MD) simulations with ab-initio and semi-empirical methods (DFT and tight-binding) to map lateral energy landscapes, analyze epitaxy and orientational locking, and assess encapsulation-induced stabilization.

We develop and parameterize registry-dependent interlayer potentials for molecule/substrate and molecule/molecule interactions, benchmarked against DFT. I also build reproducible workflows for free-energy/diffusion analysis and provide custom force-field fitting/validation for organic/2D interfaces.