Combining experimental and computational studies to understand and predict reactivities of relevance to homogeneous catalysis.
This article showcases three major uses of computational chemistry in reactivity studies: the application after, in combination with, and before experiment. Following a brief introduction of suitable computational tools, challenges and opportunities in the implementation of computational chemistry in reactivity studies are discussed, exemplified with selected case studies from our and other laboratories.
['Tsang|Althea S-K|AS|', 'Sanhueza|Italo A|IA|', 'Schoenebeck|Franziska|F|']
D002384:Catalysis D060326:Chemistry Techniques, Synthetic D017076:Computer-Aided Design D008956:Models, Chemical D008958:Models, Molecular D008968:Molecular Conformation
homogeneous catalysis computational chemistry design reaction mechanisms synthesis