3 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-ph2021
Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation
Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod +1
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables…
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…