Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough to Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins

Journal of the American Chemical Society

Volumn 138, Issue 1, 2016, Pages 433-443

  Rohmann, Kai ^a   Hölscher, Markus ^a   Leitner, Walter ^a,b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CAMS; CATALYSIS; CATALYSTS; CHEMICAL ACTIVATION; COMPUTATION THEORY; DESIGN FOR TESTABILITY; HYDROGENATION; OLEFINS; RUTHENIUM;

ACTIVATION BARRIERS; CATALYTIC HYDROGENATION; DENSITY FUNCTIONALS; EXPERIMENTAL VALUES; GIBBS FREE ACTIVATION ENERGY; HYDROGENATION CATALYSIS; MICROSCOPIC LEVELS; RUTHENIUM CATALYZED HYDROGENATION;

DENSITY FUNCTIONAL THEORY;

EID: 84954436773     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b11997     Document Type: Article

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