Johannes C. B. Dietschreit

Nonadiabatic Forward-Flux Sampling of Rare Molecular Gas-Phase Ammonia Photodissociation

Simulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant relaxation channels, while the reaction of interest may occur with very low probability. Path sampling methods have long addressed this proble...