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Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis
Authors:Dr Althea S‐K Tsang  Italo A Sanhueza  Prof?Dr Franziska Schoenebeck
Institution:1. Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany);2. Laboratory for Organic Chemistry, ETH Zürich, Vladimir‐Prelog‐Weg 3, 8093 Zürich (Switzerland)
Abstract: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.
Keywords:computational chemistry  design  homogeneous catalysis  reaction mechanisms  synthesis
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