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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Hlavní autoři:	Beata Szefler, Mircea V. Diudea
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2014-09-01
Edice:	Molecules
Témata:	ab initio HOMA NICS nanotube junction circulene fullerene polybenzene periodic network vibrational spectra
On-line přístup:	http://www.mdpi.com/1420-3049/19/10/15468
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