39 citations · 64 across the 6 of their papers we have counts for
6 papers
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…
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…
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…
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…
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
Dmitry V. Makhov, Adam Kirrander, Dmitrii V. Shalashilin
We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into electronic state, which are based on the non-adiabatic dynami…
Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone
Lewis Hutton, Andres Moreno Carrascosa, Andrew W. Prentice +4
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations…