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physics.chem-ph2026
Ensuring Complete Consistency between Hops and Wavefunction Propagation in Fewest-Switches Surface Hopping
Jonathan R. Mannouch
Fewest-switches surface hopping (FSSH) is a popular and versatile approach for performing dynamical simulations beyond the Born-Oppenheimer approximation, in which nonadiabatic eff…
physics.chem-ph2026
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…