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

Rohmann, Kai Christian; Hölscher, Markus (Corresponding author); Leitner, Walter (Corresponding author)

Washington, DC : American Chemical Society (2015, 2016)
Fachzeitschriftenartikel

In: Journal of the American Chemical Society
Band: 138
Heft: 1
Seite(n)/Artikel-Nr.: 433-443