Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope – nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more – this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

Computational Modeling for Homogeneous and Enzymatic Catalysis