Azobenzene photoswitches in bulk materials

Abstract

A nonadiabatic two-scale quantum-classical dynamics method is developed to allow for dynamical simulation of photoinduced processes and reactions in chemically complex condensed-matter systems such as photosensitive liquid crystals. A first application to photoswitching of azobenzene in the bulk reveals not only valuable insights into the excited-state dynamics underlying the cis to trans transformation, but also into the influence of the condensed phase environment on mechanism and relaxation time scales compared to vacuum.