March 11, 2018 Dataset Open Access

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

Dublin Core Export

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:contributor>Orsolya Fonagy</dc:contributor>
  <dc:contributor>Janos Kristof</dc:contributor>
  <dc:creator>Robert K Szilagyi</dc:creator>
  <dc:creator>Erzsebet Horvath</dc:creator>
  <dc:creator>Attila Taborosi</dc:creator>
  <dc:creator>Balazs Zsirka</dc:creator>
  <dc:date>2018-03-11</dc:date>
  <dc:description>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.
The G1.xyz, G2.xyz, and G3.xyz files contain the initial structures for the first three generations of nano-kaolinite molecules.
The compressed folder SVP-def2TZVP.zip contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.
The edge_protonation.zip folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.
The full_optimization.zip folder summarizes the stationary structure calculations at various levels of theory carried out for the G2 model.
 </dc:description>
  <dc:description>manuscript submitted for publication ...</dc:description>
  <dc:identifier>https://zenodo.org/record/1195747</dc:identifier>
  <dc:identifier>10.5281/zenodo.1195747</dc:identifier>
  <dc:identifier>oai:zenodo.org:1195747</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.1195746</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>kaolinite nanoparticles</dc:subject>
  <dc:subject>exfoliated clay</dc:subject>
  <dc:subject>molecular cluster model</dc:subject>
  <dc:subject>semi-empirical methods</dc:subject>
  <dc:subject>density functional theory</dc:subject>
  <dc:subject>FTIR spectroscopy</dc:subject>
  <dc:subject>FTIR deconvolution</dc:subject>
  <dc:subject>vibrational analysis</dc:subject>
  <dc:title>Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>