Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy

C Richard A Catlow

doi:10.1002/anie.201603930

Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy

Angew Chem Int Ed Engl. 2016 Aug 1;55(32):9132-3. doi: 10.1002/anie.201603930. Epub 2016 Jun 22.

Author

C Richard A Catlow^{1

2}

Affiliations

¹ Dept. of Chemistry, University College London, 20 Gordon St, London, WC1 HOAJ, UK.
² School of Chemistry, Cardiff University, Cardiff, CF10 3AT, UK.

PMID: 27329206
DOI: 10.1002/anie.201603930

Abstract

Ex machina: A computational method for predicting rate constants for reactions within microporous zeolite catalysts with chemical accuracy has recently been reported. A key feature of this method is a stepwise QM/MM approach that allows accuracy to be achieved while using realistic models with accessible computer resources.

Keywords: QM/MM calculations; density functional calculations; heterogeneous catalysis; reactions rates; zeolites.