March 11, 2018 Dataset Open Access

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

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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.1195747", 
  "title": "Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra", 
  "issued": {
    "date-parts": [
      [
        2018, 
        3, 
        11
      ]
    ]
  }, 
  "abstract": "<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>", 
  "author": [
    {
      "family": "Robert K Szilagyi"
    }, 
    {
      "family": "Erzsebet Horvath"
    }, 
    {
      "family": "Attila Taborosi"
    }, 
    {
      "family": "Balazs Zsirka"
    }
  ], 
  "note": "manuscript submitted for publication ...", 
  "version": "1.0", 
  "type": "dataset", 
  "id": "1195747"
}