DFT benchmark study for the oxidative addition of CH4 to Pd. Performance of various density functionals

Chemical Physics

Volumn 313, Issue 1-3, 2005, Pages 261-270

  De Jong, G Theodoor ^a   Geerke, Daan P ^a   Diefenbach, Axel ^b   Bickelhaupt, F Matthias ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

DFT benchmark; DFT calculations; Oxidative addition; Potential energy surface

Indexed keywords

METHANE; PALLADIUM;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; ENERGY; MATHEMATICAL ANALYSIS; MOLECULAR MECHANICS; OXIDATION KINETICS;

EID: 17044434659     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.01.017     Document Type: Article

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