A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Fuente:
arXiv
Guardado en:
| Autores principales: | Hoja, Johannes, List, Alexander, Boese, A. Daniel |
|---|---|
| Formato: | Preprint |
| Publicado: |
2022
|
| Materias: | |
| Acceso en línea: | |
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