March 11, 2018 Dataset Open Access

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

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{
  "description": "<p>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.<br>\nThe <strong>G1.xyz</strong>, <strong>G2.xyz</strong>, and <strong>G3.xyz</strong> files contain the initial structures for the first three generations of nano-kaolinite molecules.<br>\nThe compressed folder&nbsp;<strong>SVP-def2TZVP.zip</strong> contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.<br>\nThe <strong>edge_protonation.zip</strong> folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.<br>\nThe <strong>full_optimization.zip</strong> folder summarizes&nbsp;the stationary structure calculations at various levels of theory carried out for the G2 model.<br>\n&nbsp;</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Montana State University", 
      "@id": "https://orcid.org/0000-0002-9314-6222", 
      "@type": "Person", 
      "name": "Robert K Szilagyi"
    }, 
    {
      "affiliation": "University of Pannonia", 
      "@type": "Person", 
      "name": "Erzsebet Horvath"
    }, 
    {
      "affiliation": "University of Pannonia", 
      "@type": "Person", 
      "name": "Attila Taborosi"
    }, 
    {
      "affiliation": "University of Pannonia", 
      "@type": "Person", 
      "name": "Balazs Zsirka"
    }
  ], 
  "url": "https://zenodo.org/record/1195747", 
  "datePublished": "2018-03-11", 
  "keywords": [
    "kaolinite nanoparticles", 
    "exfoliated clay", 
    "molecular cluster model", 
    "semi-empirical methods", 
    "density functional theory", 
    "FTIR spectroscopy", 
    "FTIR deconvolution", 
    "vibrational analysis"
  ], 
  "version": "1.0", 
  "contributor": [
    {
      "affiliation": "University of Pannonia", 
      "@type": "Person", 
      "name": "Orsolya Fonagy"
    }, 
    {
      "affiliation": "University of Pannonia", 
      "@type": "Person", 
      "name": "Janos Kristof"
    }
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
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      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/deconvolution.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/edge_protonation.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/full_optimization.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/G1.xyz", 
      "encodingFormat": "xyz", 
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    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/G2.xyz", 
      "encodingFormat": "xyz", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/G3.xyz", 
      "encodingFormat": "xyz", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/_README.txt", 
      "encodingFormat": "txt", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/1fcf3486-ce1c-403d-ade9-e4e5198de8f5/SVP-def2TZVP.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
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  ], 
  "identifier": "https://doi.org/10.5281/zenodo.1195747", 
  "@id": "https://doi.org/10.5281/zenodo.1195747", 
  "@type": "Dataset", 
  "name": "Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra"
}