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)
Journal Article

In: Journal of the American Chemical Society
Volume: 138
Issue: 1
Page(s)/Article-Nr.: 433-443


  • Maßgeschneiderte Kraftstoffe aus Biomasse [080026]
  • Department of Chemistry [150000]
  • Chair of Technical Chemistry and Petrochemistry [154110]