Benchmark study of DFT functionals for late-transition-metal reactions

Journal of Physical Chemistry A

Volumn 110, Issue 2, 2006, Pages 709-716

  Quintal, Miriam M ^b   Karton, Amir ^a   Iron, Mark A ^c   Daniel Boese, A ^d   Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b HARVARD UNIVERSITY   (United States)

^c UNIVERSITY OF MINNESOTA   (United States)

^d KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

HYBRID FUNCTIONALS; PROTOTYPE REACTIONS;

CATALYST ACTIVITY; HYDROGENATION; OXIDATION; PALLADIUM COMPOUNDS; REACTION KINETICS; TRANSITION METALS;

PROBABILITY DENSITY FUNCTION;

EID: 31544444702     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054449w     Document Type: Article

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