Periodic DFT study of molecular crystals
Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained res...
Salvato in:
| Autore principale: | |
|---|---|
| Altri autori: | , |
| Natura: | article |
| Pubblicazione: |
2013
|
| Soggetti: | |
| Accesso online: | http://dspace.utpl.edu.ec/handle/123456789/19188 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|