November 8, 2023 11:15 am
November 8, 2023 12:05 pm
Can Simulations Predict Photochemistry?
Elisa Pieri
Assistant Professor
University of North Carolina
The escalating demand for photoactive materials, spanning applications from phototherapy to improved solar energy utilization, has sparked interest in the design of light-activated molecules. Can simulations help design more efficient molecules? Addressing this question proves intricate, given that nonadiabatic processes induced by photon absorption are inherently challenging to simulate. While nonadiabatic dynamics stands as the method of choice for investigating photoreactions, its limitations make it somewhat impractical to model the photochemistry of large macromolecules. An alternative avenue involves a static and systematic mapping of excited state potential energy surfaces, as proposed in the nonadiabatic nanoreactor. Our research aims to surmount these challenges by combining and developing novel computational tools, thereby propelling the frontier of photoreaction exploration and targeting the rational design of improved photoactive molecules with a predictive mindset.