DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

This article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of computational chemistry 2008-10, Vol.29 (13), p.2279-2287
Hauptverfasser:	Cuny, Jerome, Messaoudi, Sabri, Alonzo, Veronique, Furet, Eric, Halet, Jean-François, Le Fur, Eric, Ashbrook, Sharon E, Pickard, Chris J, Gautier, Regis, Le Polles, Laurent
Format:	Artikel
Sprache:	eng
Schlagworte:	Analytical chemistry Chemical Sciences DFT calculations electric field gradient Electric fields inorganic materials NMR Nuclear magnetic resonance or physical chemistry quadrupolar interaction Quantum theory solid state NMR Theoretical and
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!