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Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?
When calculating structural or spectroscopic properties of molecular crystals, the question arises whether it is sufficient to simulate only a single molecule or a small molecular cluster or whether the simulation of the entire crystal is indispensable. In this work we juxtapose calculations on the...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10087120/ https://www.ncbi.nlm.nih.gov/pubmed/35946306 http://dx.doi.org/10.1002/cphc.202200414 |