Exploring the Intersection Seam: Insights into Photochemical Properties

This seminar presents Professor Elisa Pieri from the University of North Carolina at Chapel Hill discussing the critical role of theoretical chemistry in designing photoactive molecules. Learn how the Nonadiabatic Nanoreactor, a novel computational tool, samples the intersection space between electronic states to identify key conical intersections and predict photochemical outcomes. Discover how the energetical accessibility of conical intersections determines brightness in fluorescent proteins, providing valuable insights for designing light-driven molecular systems. The presentation addresses whether a simplified exploration of the intersection seam can reveal photochemical properties, offering an alternative to computationally demanding nonadiabatic molecular dynamics, especially for proteins and fluorescent probes. This 30-minute Lennard-Jones Centre discussion group seminar was held on January 22, 2024, by Cambridge Materials.