Extrapolating Energetics on Clusters and Single-Crystal Surfaces to Nanoparticles by Machine-Learning Scheme
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DOI: 10.1021/acs.jpcc.7b08686
Abstract: A Bayesian linear regression scheme using a local structural similarity kernel as a descriptor is used to predict the energetics of atoms and molecules on nanoparticles. Examination of the binding energies of N, O, and… read more here.
Keywords: surfaces nanoparticles; energetics clusters; single crystal; clusters single ... See more keywords