Nonadiabatic Transitions in Renewable Energy Catalysis and Molecular Dynamics

Attend this special award webinar featuring Justin Talbot, recipient of the 2025 Nick Besley Award, as he presents his groundbreaking research on nonadiabatic transitions in computational chemistry. Explore how Talbot and his collaborators have developed innovative approaches by incorporating ab initio electronic structure theory with the symmetric quasi-classical Meyer-Miller model to address critical challenges in understanding excited-state potential energy surfaces and their couplings. Discover the benefits and limitations of treating electronic and nuclear motions on equal footing using classical mechanics, with practical applications demonstrated through small gas-phase molecules relevant to solar energy catalysis, photoinduced isomerization, and intramolecular energy flow. Learn about the fascinating concept of "fantastical" minimum energy configurations that exist only within the Born-Oppenheimer approximation but are physically unrealistic, and examine how ab initio calculations and Landau-Zener dynamics reveal these configurations' unphysically high harmonic frequencies and their rapid collapse to lower-energy electronic states within femtoseconds. Gain insights into cutting-edge computational methods that are advancing our understanding of renewable energy catalysis, biological systems, and atmospheric chemistry, presented by a leading researcher whose work spans vibrational structure theory, electronic structure methods, and nonadiabatic molecular dynamics simulations with applications in solar and green energy research.