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A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol.

Sainna, Mala, Nanavati, Sachin, Black, Constance, Smith, Louise, Mugford, Karl, Jenkins, Harry, Douthwaite, Mark, Dummer, Nicholas, Catlow, Richard, Hutchings, Graham, Taylor, Stuart, Logsdail, Andrew and Willock, David 2020. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 10.1039/D0FD00005A
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Item Type: Article
Date Type: Published Online
Status: In Press
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Royal Society of Chemistry
ISSN: 1359-6640
Date of First Compliant Deposit: 5 March 2020
Date of Acceptance: 15 January 2020
Last Modified: 12 Mar 2020 12:04
URI: http://orca-mwe.cf.ac.uk/id/eprint/129273

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