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Volumn 115, Issue 10, 2001, Pages 4791-4797

Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning

(3) Wesolowski T A a Goursot, A b Weber, J a

a UNIVERSITY OF GENEVA (Switzerland)

b LABORATOIRE DE MATÉRIAUX CATALYTIQUES ET CATALYSE EN CHIMIE ORGANIQUE (France)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRONIC DENSITY OF STATES; MOLECULAR DYNAMICS; NUMERICAL METHODS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PROBES; ZEOLITES;

DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY PARTITIONING; EMBEDDED MOLECULE APPROACH; KOHN-SHAM-TYPE ONE ELECTRON; ORBITAL-FREE EFFECTIVE EMBEDDING POTENTIAL;

ADSORPTION;

EID: 0035828305 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1389275 Document Type: Article

Times cited : (40)

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