1 citations · 1 across the 3 of their papers we have counts for
3 papers
Nonadiabatic Forward-Flux Sampling of Rare Molecular Gas-Phase Ammonia Photodissociation
Madlen Maria Reiner, Johannes C. B. Dietschreit, Leticia González +1
Simulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant re…
The Entropic Barrier around the Conical Intersection Seam
Johannes C. B. Dietschreit, Sebastian Mai, Leticia González
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations that treat nuclei as classical point particle…
NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
Xiran Yang, Madlen Maria Reiner, Brigitta Bachmair +3
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. He…