Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces
Geert–Jan Kroes, Jörg Meyer
Abstract
, to be good for all chemical systems of importance. We also make a suggestion for how to develop such a generally applicable functional, which should have the correct asymptotic dependence of the exchange contribution to the energy in both the gas phase and the metal. Finally we suggest some improvements in the representation of potential energy surfaces and in dynamics methods that would help with the validation of the proposed methods.
Topics & Concepts
Dissociation (chemistry)MetalChemistryComputer scienceCombinatorial chemistryComputational chemistryNanotechnologyData scienceMaterials scienceOrganic chemistryAdvanced Chemical Physics StudiesMachine Learning in Materials Sciencenanoparticles nucleation surface interactions