Prediction of rate constants for catalytic reactions with chemical accuracy

Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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:	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:	23 Nov 2024 21:00
URI:	https://orca.cardiff.ac.uk/id/eprint/107457

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