Improving the silicon interactions of GFN-xTB


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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:creator>Komissarov, Leonid</dc:creator>
  <dc:creator>Verstraelen, Toon</dc:creator>
  <dc:date>2021-09-21</dc:date>
  <dc:description>This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000 compounds is provided alongside files needed to execute a parameter fitting scheme that improves geometries, nuclear gradients and energies predicted by the GFN-xTB Hamiltonian.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2021.152</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:14-4m</dc:identifier>
  <dc:identifier>mcid:2021.152</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1032</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>GNU General Public License v3.0 only https://spdx.org/licenses/GPL-3.0-only.html</dc:rights>
  <dc:subject>organosilicon</dc:subject>
  <dc:subject>parameter optimization</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:subject>density-functional theory</dc:subject>
  <dc:subject>gfn-xtb</dc:subject>
  <dc:subject>gfn1-xtb</dc:subject>
  <dc:subject>Horizon Europe</dc:subject>
  <dc:subject>Marie Curie Fellowship</dc:subject>
  <dc:subject>H2020</dc:subject>
  <dc:subject>DFTB</dc:subject>
  <dc:title>Improving the silicon interactions of GFN-xTB</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>