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Journal of Molecular Structure: THEOCHEM

Volumn 620, Issue 2-3, 2003, Pages 119-128

Quantum study of the active sites of the γ alumina surface (II): QM/MM (LSCF) approach to water, hydrogen disulfide and carbon monoxide adsorption

(6) Maresca, O a Ionescu, A a Allouche, A a Aycard, J P a Rajzmann, M a Hutschka, F b

a AIX MARSEILLE UNIVERSITÉ (France)

b TOTAL (France)

Author keywords

alumina; Adsorption; Local self consistent field; Mixed quantum mechanics molecular mechanics method

Indexed keywords

ALUMINUM OXIDE; CARBON MONOXIDE; DISULFIDE; HYDROGEN DISULFIDE; UNCLASSIFIED DRUG; WATER;

ADSORPTION; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; DISSOCIATION; ENERGY; MOLECULAR MECHANICS; QUANTUM MECHANICS; STRUCTURE ANALYSIS;

EID: 0037462362 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(02)00471-2 Document Type: Article

Times cited : (19)

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