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>", 
    "contributors": [
      {
        "affiliation": "University of Pannonia", 
        "type": "Researcher", 
        "name": "Orsolya Fonagy"
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      {
        "affiliation": "University of Pannonia", 
        "type": "Other", 
        "name": "Janos Kristof"
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    "title": "Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra", 
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    "notes": "manuscript submitted for publication ...", 
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          "affiliation": "Montana State University", 
          "name": "Robert K Szilagyi"
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          "affiliation": "University of Pannonia", 
          "name": "Erzsebet Horvath"
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    "keywords": [
      "kaolinite nanoparticles", 
      "exfoliated clay", 
      "molecular cluster model", 
      "semi-empirical methods", 
      "density functional theory", 
      "FTIR spectroscopy", 
      "FTIR deconvolution", 
      "vibrational analysis"
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    "publication_date": "2018-03-11", 
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