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DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

Morgan, Benjamin J.


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  <identifier identifierType="DOI">10.5281/zenodo.1188777</identifier>
  <creators>
    <creator>
      <creatorName>Morgan, Benjamin J.</creatorName>
      <givenName>Benjamin J.</givenName>
      <familyName>Morgan</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3056-8233</nameIdentifier>
      <affiliation>Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.</affiliation>
    </creator>
  </creators>
  <titles>
    <title>DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <dates>
    <date dateType="Issued">2018-03-05</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1188777</alternateIdentifier>
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  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsSupplementTo">10.15125/BATH-00473</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/bjmorgan/data_F-TiO2_intercalation_anions</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1181872</relatedIdentifier>
  </relatedIdentifiers>
  <version>v1.1</version>
  <rightsList>
    <rights rightsURI="http://www.opensource.org/licenses/MIT">MIT License</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">This repository contains analysis of DFT data that supports the findings reported in Ma et al. Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment, and code for plotting the relevant figures in this paper.</description>
  </descriptions>
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