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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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 |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Research Institutes & Centres > 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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