Ontology highlight
ABSTRACT:
SUBMITTER: Westermayr J
PROVIDER: S-EPMC6849489 | biostudies-literature | 2019 Sep
REPOSITORIES: biostudies-literature
Chemical science 20190805 35
Photo-induced processes are fundamental in nature but accurate simulations of their dynamics are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method based on machine learning to overcome this bottleneck and enable accurate photodynamics on nanosecond time scales, which are otherwise out of reach with contemporary approaches. Instead of expensive quantum chemistry during molecular dynamics simu ...[more]