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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...
Shranjeno v:
| izdano v: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American Chemical
Society
2017
|
| Online dostop: | 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 |
| Oznake: |
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