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-ph2024
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…
physics.chem-ph2024
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…