Research

Chromphores of interest in real applications are often too large to be treated entirely at a high level of theory. Therefore, hybrid methods that combine a high quantum mechanical (QM) level of theory for the core region, and lower levels for outer layers are necessary to strike the right balance between computational cost and accuracy

Despite a long history of use to probe chiral systems, it remains poorly understood how the observed optical activity of a molecule correlates with its structure. We are working to unravel this relationship by developing new electronic structure methods that can aid in characterizing the specific interactions that lead to chiroptical phenomena.

This project is in collaboration with the Elles group. We are studying the electronic structure of an interesting class of prototype molecules: phenyl-thiophenes (PTs). PTs are model systems for more complicated thiophene polymers that have many interesting applications in materials science.

Charge transfer processes are ubiquitous across chemistry, but they are computationally intensive to simulate. We are developing approaches to efficiently and accurately simulate charge transfer using diabatic electronic couplings.