title: Approximate photochemical dynamics of azobenzene with reactive force fields.
abstract: We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).
authors: Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24098 Kiel, Germany.
authors: Yan
authors: Y
authors: Li
authors: Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24098 Kiel, Germany.
authors: Bernd
authors: B
authors: Hartke