Project Grant 2441876

The National Science Foundation (NSF) Chemical Theory, Models and Computational Methods program awarded a $131,226 CAREER grant to Tim J. Zuehlsdorff of Oregon State University (OSU) to develop new computational methods for simulating how molecules interact with light in complex environments like solvents and proteins. The overarching goal is to create a computational toolset that can model linear and nonlinear optical spectra of molecules, with applications ranging from understanding biological light-harvesting to designing fluorescent proteins for biomedical uses. Zuehlsdorff will leverage a combination of mixed quantum mechanical/molecular mechanical dynamics simulations and tensor network approaches optimized for high-performance computing to capture nonadiabatic effects - a challenging aspect of modeling light-driven processes. This work aims to elucidate how unstructured and structured environments shape ultrafast energy relaxation, with implications for fields like light-harvesting and fluorescent protein design. The project will also produce interactive learning materials to enhance the physical chemistry curriculum at OSU.