Development of a Non-Empirical Tight Binding Theory (NTB)

We advance the field of electronic structure calculations by developing a parameter-free tight binding theory for modeling energies of chemical reactions. We implement and validate the theory, showing that it works well for our model systems.

Solvent Effects in Zeolite Pores

Zeolites are catalysts with nm-sized pores, the nanoconfinement of reactants in these pores enhances catalytic activity. We develop force fields to accurately model metal-adsorbate interactions in zeolites. We use quantum mechanical, quantum mechanical/molecular mechanical, and molecular dynamics calculations to understand synergy among solvent, confinement, and catalytic sites.

Designing Atomically Dispersed Heterogeneous Catalysts from Homogeneous Equivalents

Heterogeneous catalysts are advantageous over homogeneous catalysts due to the lower separation cost and high stability in harsh environments. We aim to develop a theoretical framework for designing atomically dispersed heterogeneous catalysts that mimic homogenous equivalents using first-principle approaches to steer the chemical industry toward a more sustainable future.