Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy
Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
Modeling Photodissociation: Quantum Dynamics Simulations of Methanol
LLE Cigrang, GA Worth - The Journal of Physical Chemistry A, 2024 - ACS Publications
A comprehensive computational study of the gas-phase photodissociation dynamics of
methanol is presented. Using a multiconfigurational active space based method (RASSCF) …
methanol is presented. Using a multiconfigurational active space based method (RASSCF) …
[HTML][HTML] The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics
Owing to ring strain, cyclic ketones exhibit complex excited state dynamics with multiple
competing photochemical channels active on the ultrafast timescale. While the excited state …
competing photochemical channels active on the ultrafast timescale. While the excited state …
Prediction challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods
This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the
n→ 3s Rydberg S 2 state. It stems from our contribution to the Special Topic of the Journal of …
n→ 3s Rydberg S 2 state. It stems from our contribution to the Special Topic of the Journal of …