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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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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Cardiff Catalysis Institute (CCI)
Chemistry
Publisher: Wiley-Blackwell
ISSN: 1433-7851
Date of First Compliant Deposit: 8 December 2017
Date of Acceptance: 22 June 2016
Last Modified: 20 Dec 2017 05:13
URI: http://orca-mwe.cf.ac.uk/id/eprint/107457

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Cited 3 times in Scopus. View in Scopus. Powered By Scopus® Data

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