An ab initio and DFT study of the interaction between ethanethiol and zeolites

Journal of Molecular Catalysis A: Chemical

Volumn 278, Issue 1-2, 2007, Pages 165-172

  Soscún, Humberto ^a,e   Castellano, Olga ^b   Hernandez, Javier ^b   Arrieta, Federico ^a   Bermúdez, Yaneth ^a   Hinchliffe, Alan ^c   Brussin, Marcos Rosa ^d   Sanchez, Morella ^e   Sierraalta, Anibal ^e   Ruette, Fernando ^e  

^a FACULTAD DE CIENCIAS VETERINARIAS   (Venezuela)

^b PDVSA INTEVEP   (Venezuela)

^c UNIVERSITY OF MANCHESTER   (United Kingdom)

^d FACULTAD DE CIENCIAS   (Venezuela)

^e INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

Author keywords

Ab initio; Density functional theory; Interaction energy; Sulfur organic compounds; Zeolites

Indexed keywords

DEPROTONATION; HYDROGEN BONDS; HYDROXYLATION; MOLECULAR DYNAMICS; SULFUR COMPOUNDS; ZEOLITES;

ETHANETHIOL; HARTREE-FOCK (HF); INTERACTION ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 36048944226     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2007.07.051     Document Type: Article

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