A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

Journal of Chemical Physics

Volumn 129, Issue 13, 2008, Pages

  Kulik, Heather J ^a   Marzari, Nicola ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; HYDROCARBONS; HYDROGEN; IRON OXIDES; METHANE; ORGANIC COMPOUNDS;

ADDITION-ELIMINATION; ADDITION-ELIMINATION REACTIONS; DENSITY-FUNCTIONAL; GAS-PHASE; HUBBARD; MOLECULAR HYDROGEN;

DENSITY FUNCTIONAL THEORY;

EID: 53449102306     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2987444     Document Type: Article

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