A philicity based analysis of adsorption of small molecules in zeolites

Journal of Chemical Sciences

Volumn 117, Issue 5, 2005, Pages 541-548

  Cuán, Angeles ^a,b   Galván, Marcelo ^a,c   Chattaraj, Pratim Kumar ^a,d  

^a DEPARTAMENTO DE QUÍMICA   (Mexico)

^b INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

Density functional theory; Electrophile; Global and local reactivity descriptors; Hartree Fock calculations; HSAB principle; Nucleophile

Indexed keywords

ADSORPTION; CONFORMATIONS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; ELECTROPHILE; GLOBAL AND LOCAL REACTIVITY DESCRIPTORS; HARTREE-FOCK CALCULATIONS; HSAB PRINCIPALS; NUCLEOPHILE;

ZEOLITES;

EID: 27844512894     PISSN: 02534134     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02708360     Document Type: Article

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