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...

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Detalles Bibliográficos
Autores principales: Hsieh, Chieh‐Min, Grabbet, Björn, Zeller, Felix, Benter, Sanna, Scheele, Tarek, Sieroka, Norman, Neudecker, Tim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
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

Internet

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

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