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) [Journal Article]

Journal of the American Chemical Society
Volume: 138
Issue: 1
Page(s): 433-443



Rohmann, Kai Christian
Hölscher, Markus
Leitner, Walter