March 11, 2018 Dataset Open Access

Robert K Szilagyi; Erzsebet Horvath; Attila Taborosi; Balazs Zsirka

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  <identifier identifierType="DOI">10.5281/zenodo.1195747</identifier>
  <creators>
    <creator>
      <creatorName>Robert K Szilagyi</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9314-6222</nameIdentifier>
      <affiliation>Montana State University</affiliation>
    </creator>
    <creator>
      <creatorName>Erzsebet Horvath</creatorName>
      <affiliation>University of Pannonia</affiliation>
    </creator>
    <creator>
      <creatorName>Attila Taborosi</creatorName>
      <affiliation>University of Pannonia</affiliation>
    </creator>
    <creator>
      <creatorName>Balazs Zsirka</creatorName>
      <affiliation>University of Pannonia</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>kaolinite nanoparticles</subject>
    <subject>exfoliated clay</subject>
    <subject>molecular cluster model</subject>
    <subject>semi-empirical methods</subject>
    <subject>density functional theory</subject>
    <subject>FTIR spectroscopy</subject>
    <subject>FTIR deconvolution</subject>
    <subject>vibrational analysis</subject>
  </subjects>
  <contributors>
    <contributor contributorType="Researcher">
      <contributorName>Orsolya Fonagy</contributorName>
      <affiliation>University of Pannonia</affiliation>
    </contributor>
    <contributor contributorType="Other">
      <contributorName>Janos Kristof</contributorName>
      <affiliation>University of Pannonia</affiliation>
    </contributor>
    <contributor contributorType="Supervisor">
      <contributorName>Robert K Szilagyi</contributorName>
      <affiliation>Montana State University</affiliation>
    </contributor>
    <contributor contributorType="Supervisor">
      <contributorName>Erzsebet Horvath</contributorName>
      <affiliation>University of Pannonia</affiliation>
    </contributor>
  </contributors>
  <dates>
    <date dateType="Issued">2018-03-11</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1195747</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1195746</relatedIdentifier>
  </relatedIdentifiers>
  <version>1.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;The dataset contains a large number of computational models and detailed spectral comparison, fitting, and deconvolution of a large set of FTIR data for crystalline and exfoliation kaolinite, nano-kaolinite and halloysite, nano-halloysite samples.&lt;br&gt;
The &lt;strong&gt;G1.xyz&lt;/strong&gt;, &lt;strong&gt;G2.xyz&lt;/strong&gt;, and &lt;strong&gt;G3.xyz&lt;/strong&gt; files contain the initial structures for the first three generations of nano-kaolinite molecules.&lt;br&gt;
The compressed folder&amp;nbsp;&lt;strong&gt;SVP-def2TZVP.zip&lt;/strong&gt; contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.&lt;br&gt;
The &lt;strong&gt;edge_protonation.zip&lt;/strong&gt; folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.&lt;br&gt;
The &lt;strong&gt;full_optimization.zip&lt;/strong&gt; folder summarizes&amp;nbsp;the stationary structure calculations at various levels of theory carried out for the G2 model.&lt;br&gt;
&amp;nbsp;&lt;/p&gt;</description>
    <description descriptionType="Other">manuscript submitted for publication ...</description>
  </descriptions>
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