Catlow, C. Richard A. ![]() |
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Official URL: http://dx.doi.org/10.1002/anie.201603930
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 |
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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 |
Citation Data
Cited 5 times in Scopus. View in Scopus. Powered By Scopus® Data
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