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Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra

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

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<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="" xmlns:oai_dc="" xmlns:xsi="" xsi:schemaLocation="">
  <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: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,, and files contain the initial structures for the first three generations of nano-kaolinite molecules.
The compressed folder contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.
The folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.
The folder summarizes the stationary structure calculations at various levels of theory carried out for the G2 model.
  <dc:description>manuscript submitted for publication ...</dc:description>
  <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>
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