Elastic polarizable environment cluster embedding approach for covalent oxides and zeolites based on a density functional method

Journal of Physical Chemistry B

Volumn 107, Issue 10, 2003, Pages 2228-2241

  Nasluzov, Vladimir A ^a   Ivanova, Elena A ^a   Shor, Alexei M ^a   Vayssilov, Georgi N ^b   Birkenheuer, Uwe ^c,d   Rösch, Notker ^c  

^a INSTITUTE OF CHEMISTRY AND CHEMICAL TECHNOLOGY   (Russian Federation)

^b UNIVERSITY OF SOFIA   (Bulgaria)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^d MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; ATOMS; CHEMICAL BONDS; DEGREES OF FREEDOM (MECHANICS); HYDROGEN; MOLECULAR DYNAMICS; OXYGEN; POLARIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICA; ZEOLITES;

ALUMINUM CONTAINING CHABAZITE; COVALENT OXIDES; DANGLING BONDS; DENSITY FUNCTIONAL METHODS;

OXIDES;

EID: 0037435151     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026742r     Document Type: Article

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