Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems
In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computati...
Guardat en:
| Autors principals: | , |
|---|---|
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI AG
2014-09-01
|
| Col·lecció: | Molecules |
| Matèries: | |
| Accés en línia: | http://www.mdpi.com/1420-3049/19/10/15468 |
| Etiquetes: |
Sense etiquetes, Sigues el primer a etiquetar aquest registre!
|