First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass

Journal of Physical Chemistry B

Volumn 109, Issue 13, 2005, Pages 6052-6060

  Benoit, Magali ^a   Profeta, Mickaël ^b   Mauri, Francesco ^b   Pickard, Chris J ^c   Tuckerman, Mark E ^d  

^a CEMES CNRS   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM ALUMINOSILICATE GLASS (CAS); CHEMICAL SHIFTS; ELECTRIC FIELD GRADIENTS; GAUGE INCLUDING PROJECTOR AUGMENTED-WAVE (GIPAW);

BOUNDARY CONDITIONS; CALCIUM COMPOUNDS; COMPUTER SIMULATION; CORRELATION METHODS; ELECTRIC FIELDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; QUENCHING; VISCOSITY;

METALLIC GLASS;

EID: 17044422204     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0492570     Document Type: Article

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