THEORETICAL PHOTOCHEMISTRY

NEXT-GENERATION ORGANIC MATERIALS

Research Areas

Solid state modeling of organic photovoltaics

Organic photovoltaics (OPVs) are an increasingly efficient type of sustainable solar cell. We develop next-generation co-crystalline OPVs based on supramolecular design principles. The unique shapes of contorted π- conjugated materials promotes non-covalent interactions, facilitates charge separation, and improves efficiencies in OPVs. Current interests involve non-adiabatic simulations of charge transfer dynamics.

High-throughput screening and VERDE materials DB

Our group has developed an automated workflow that performs quantum mechanical calculations on 1000s of organic chromophores with applications in catalysis, photomedicine, and solar energy harvesting. The results are made available online via the Virtual Excited State Reference for the Discovery of Electronic materials database (VERDE materials DB; www.verdedb.org).

Organic photochemistry

Our group seeks to understand the origin of reactivities and selectivities of organic photochemical reactions. We do this with multiconfigurational calculations (CASSCF) calculations and non-adiabatic molecular dynamics independently and with collaborators across the world. We are developing novel machine learning techniques to increase NAMD simulation times to the nanosecond timescale via accelerated predictions of energies, gradients, and non-adiabatic coupling reactions.