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...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2014-09-01
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| coleção: | Molecules |
| Assuntos: | |
| Acesso em linha: | http://www.mdpi.com/1420-3049/19/10/15468 |
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