3 papers
physics.chem-ph2025
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
physics.chem-ph2025
Triplets in the cradle: ultrafast dynamics in a cyclic disulfide
James Merrick, Lewis Hutton, Joseph C. Cooper +2
The effect of spin-orbit coupling on the "Newton's cradle"-type photodynamics in the cyclic disulfide 1,2-dithiane (C4H8S2) is investigated theoretically. We consider excitation by…
physics.chem-ph2024
Electronic structure of norbornadiene and quadricyclane
Joseph C. Cooper, Adam Kirrander
The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis se…