3 papers
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-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…
quant-ph2024
NSF-UKRI Bilateral Workshop: Quantum Information Science in Chemistry
Gregory D Scholes, Alexandra Olaya-Castro, Shaul Mukamel +4
This document summarizes the context and main outcomes of the discussions that took place during the NSF-UKRI bilateral workshop on Quantum Information Science in Chemistry, held o…