Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping
JR Mannouch, A Kelly - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Nonadiabatic dynamics methods are an essential tool for investigating photochemical
processes. In the context of employing first-principles electronic structure techniques, such …
processes. In the context of employing first-principles electronic structure techniques, such …
[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 …
Electronic structure of norbornadiene and quadricyclane
JC Cooper, A Kirrander - Physical Chemistry Chemical Physics, 2025 - pubs.rsc.org
The ground and excited state electronic structure of the molecular photoswitches
quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new …
quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new …
Frozen Gaussian Wavepacket to Perform and Correct Nonadiabatic Mixed Quantum-Classical Dynamics
RS Mattos - 2024 - amu.hal.science
Nonadiabatic dynamics methods play a crucial role in investigating the reaction of molecular
systems to being excited by photons and submitted to a new electronic potential energy …
systems to being excited by photons and submitted to a new electronic potential energy …