Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N(2) + Ru(0001)

[Image: see text] 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 w...

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Detalles Bibliográficos
Autores principales: Shakouri, Khosrow, Behler, Jörg, Meyer, Jörg, Kroes, Geert-Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5439174/
https://www.ncbi.nlm.nih.gov/pubmed/28441867
http://dx.doi.org/10.1021/acs.jpclett.7b00784

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5439174/
https://www.ncbi.nlm.nih.gov/pubmed/28441867
http://dx.doi.org/10.1021/acs.jpclett.7b00784

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