Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
Fuente:
arXiv
Guardado en:
| Autores principales: | Farahvash, Ardavan, Agarwal, Mayank, Peterson, Andrew, Willard, Adam P. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2023
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
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