Research data supporting "Trade-off between redox potential and the strength of electrochemical CO2 capture in quinones"

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dc.contributor.authorBui, Anna
dc.date.accessioned2022-08-15T14:57:03Z
dc.date.available2022-08-15T14:57:03Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/340138
dc.descriptionSee README.txt file for a detailed description of this dataset. It contains all QChem input files and output files, optimised geometries for the DFT calculations. There are four sub-directories: 1) AQ-F-series: multiple substitutions of F on anthraquinone 2) AQ-monosub: mono-substitutions of different functional groups on anthranquinone 3) BQ-F-series: multiple substitutions of F on benzoquinone 4) C: unreacted CO2.
dc.description.sponsorshipUKRI Future Leaders Fellowship (MR/T043024/1) BP Next Generation Fellowship EPSRC doctoral training award (ref EP/T517847/1) Walters-Kundert Next Generation Fellowship Fund
dc.formatInput and output files are in Q-Chem format. Optimised geometries are in Z-matrix notation.
dc.rightsAttribution 4.0 International (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectDFT
dc.subjectredox potential
dc.subjectquinones
dc.titleResearch data supporting "Trade-off between redox potential and the strength of electrochemical CO2 capture in quinones"
dc.typeDataset
dc.publisher.departmentYusuf Hamied Department of Chemistry
dc.date.updated2022-06-16T08:23:04Z
dc.identifier.doi10.17863/CAM.85559
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
datacite.contributor.supervisorForse, Alexander
dcterms.format.tar
dc.contributor.orcidBui, Anna [0000-0003-0981-4329]
rioxxterms.typeOther
datacite.issupplementto.doi10.1021/acs.jpcc.2c03752
datacite.issupplementto.urlhttps://www.repository.cam.ac.uk/handle/1810/341622
cam.depositDate2022-06-16
pubs.licence-identifierapollo-deposit-licence-2-1
pubs.licence-display-nameApollo Repository Deposit Licence Agreement


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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)