title: Predicting the Efficiency of Photoswitches Using Force Analysis.
abstract: Photoswitches convert light into mechanical energy by exerting forces on their environment during photoisomerization. However, the mechanical efficiency of this conversion is limited because a plethora of internal modes of the photoswitch do not contribute to the desired switching function but are also changed during the photoisomerization. Here we present a computational approach to quantify the efficiency of a photoswitch during the initial motion on the excited-state potential energy surface. We demonstrate the gist of our method by looking at the excited-state relaxation of carbon monoxide. Subsequently, the photoswitching efficiency of p-coumaric acid is analyzed as one representative example of the approach.
authors.affiliation: Interdisciplinary Center for Scientific Computing, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
authors.forename: Tim
authors.initials: T
authors.lastname: Stauch
authors.affiliation: Interdisciplinary Center for Scientific Computing, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw