An embedded QM/MM study for different SiO 2/Al 2O 3 ratios of the HZSM-5 zeolite and for their interaction with n-heptane

International Journal of Quantum Chemistry

Volumn 88, Issue 6, 2002, Pages 750-766

  Martinez Magadn J M ^a   Cuaandn A ^a   Castro, M ^a,b  

^a INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Catalytic cracking; DFT study; HZSM 5 zeolites; QM MM embedding

Indexed keywords

ELECTRONIC EMBEDDING;

ALUMINA; ELECTRIC FIELDS; PROBABILITY DENSITY FUNCTION; SILICA; ZEOLITES;

QUANTUM THEORY;

EID: 0037024947     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10203     Document Type: Article

References (30)

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