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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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| Publicado en: | J Phys Chem Lett |
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| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American Chemical
Society
2017
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| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5439174/ https://ncbi.nlm.nih.gov/pubmed/28441867 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.7b00784 |
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