Ontology highlight
ABSTRACT:
SUBMITTER: Shakouri K
PROVIDER: S-EPMC5439174 | biostudies-literature | 2017 May
REPOSITORIES: biostudies-literature
The journal of physical chemistry letters 20170428 10
Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive molecule-surface scattering especially if energy transfer involving surface phonons is important. However, presently, the computational expense of AIMD rules out its application to systems where reaction probabilities are smaller than about 1%. Here we show that this problem can be overcome by a high-dimensional neural network fit of the molecule-surface interaction potential, which also incorporates the ...[more]