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Prediction of rate constants for catalytic reactions with chemical accuracy

Catlow, C. Richard A. 2016. Prediction of rate constants for catalytic reactions with chemical accuracy. Angewandte Chemie International Edition 55 (32) , pp. 9132-9133. 10.1002/anie.201603930

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Publisher: Wiley
ISSN: 1433-7851
Date of First Compliant Deposit: 8 December 2017
Date of Acceptance: 22 June 2016
Last Modified: 20 Oct 2019 04:12

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