Accurate first principles prediction of 17O NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum

Journal of the American Chemical Society

Volumn 125, Issue 2, 2003, Pages 541-548

  Profeta, Mickael ^a   Mauri, Francesco ^a   Pickard, Chris J ^b  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; QUARTZ; ZEOLITES;

GAUGE INCLUDING PROJECTOR AUGMENTED WAVE (GIPAW) METHOD;

SILICA;

COESITE; FAUJASITE; FERRIERITE; OXYGEN; SILICON; SILICON DERIVATIVE; SILICON DIOXIDE; UNCLASSIFIED DRUG; ZEOLITE;

ACCURACY; ARTICLE; ATOM; CALCULATION; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; GAUGE INCLUDING PROJECTOR AUGMENTED WAVE TECHNIQUE; MATHEMATICAL ANALYSIS; NUCLEAR MAGNETIC RESONANCE; PARAMETER; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE; TECHNIQUE; THEORY;

EID: 0037438416     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja027124r     Document Type: Article

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