Fragment-oriented design of catalysts based on the activation strain model

A. Diefenbach, G.T. De Jong, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review


It is shown how a fragment approach toward analysing transition states (in terms of strained reactants that interact with each other: the Activation Strain model) provides a way of understanding the relative heights of reaction barriers and how this can be applied to achieving a more rational, fragment-oriented design of catalysts (FDC). The predictive value of the FDC approach is demonstrated in a computational application to Pd
Original languageEnglish
Pages (from-to)995-998
JournalMolecular Physics
Issue number6-8
Publication statusPublished - 2005


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