Predicting absolute and site specific acidities for zeolite catalysts by a combined quantum mechanics/interatomic potential function approach

Journal of Physical Chemistry B

Volumn 101, Issue 48, 1997, Pages 10035-10050

  Eichler, Uwe ^a   Brändle, Martin ^a   Sauer, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; CRYSTAL LATTICES; CRYSTALLOGRAPHY; MOLECULAR VIBRATIONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXYGEN; QUANTUM THEORY;

BRONSTED SITES; DEPROTONATION; HARTREE FOCK METHOD; INTERATOMIC POTENTIAL FUNCTION METHOD;

ZEOLITES;

EID: 0031272650     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971779a     Document Type: Article

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