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

Washington, DC / American Chemical Society (2015, 2016) [Fachzeitschriftenartikel]

Journal of the American Chemical Society
Band: 138
Ausgabe: 1
Seite(n): 433-443

Autorinnen und Autoren

Autorinnen und Autoren

Rohmann, Kai Christian
Hölscher, Markus
Leitner, Walter