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.
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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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