My research is centered on leveraging computational chemistry for rational design and specific description of electronic and nuclear excitations. Specifically, my research centers on using the nuclear-electronic orbital (NEO) method to treat select nuclei, usually hydrogen, on the same footing as electrons. This allows us to study quantum nuclear effects and their role in processes necessary for many energy processes both in nature and in alternative energy sources, including proton-coupled electron transfer (PCET) and excited-state intramolecular proton transfer (ESIPT) events. Understanding these processes allows for theoretical studies of dye-sensitized solar cells, and can allow for predicting higher efficiency and lower cost of photoelectric upconversion.
Advisor: Xiaosong Li – Chemistry