title: Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy.
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.
authors.affiliation: Dept. of Chemistry, University College London, 20 Gordon St, London, WC1 HOAJ, UK.|School of Chemistry, Cardiff University, Cardiff, CF10 3AT, UK.
authors.forename: C Richard A
authors.initials: CR
authors.lastname: Catlow
keywords: QM/MM calculations; density functional calculations; heterogeneous catalysis; reactions rates; zeolites