2 papers
physics.chem-ph2021
A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics
Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha +3
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculatio…
physics.chem-ph2019
Tracking the Ultraviolet Photochemistry of Thiophenone During and Beyond the Initial Ultrafast Ring Opening
Shashank Pathak, Lea M. Ibele, Rebecca Boll +19
Photoinduced isomerization reactions, including ring-opening reactions, lie at the heart of many processes in nature. The mechanisms of such reactions are determined by a delicate…