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Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy

Catlow, CRA; (2016) Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy. Angewandte Chemie International Edition , 55 (32) pp. 9132-9133. 10.1002/anie.201603930. Green open access

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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.

Type: Article
Title: Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/anie.201603930
Publisher version: https://doi.org/10.1002/anie.201603930
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: density functional calculations, heterogeneous catalysis, QM/MM calculations, reactions rates, zeolites
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10065210
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