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OSCAR: An extensive repository of chemically and functionally diverse organocatalysts

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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>Gallarati, Simone</dc:creator>
  <dc:creator>van Gerwen, Puck</dc:creator>
  <dc:creator>Laplaza, Ruben</dc:creator>
  <dc:creator>Vela, Sergi</dc:creator>
  <dc:creator>Fabrizio, Alberto</dc:creator>
  <dc:creator>Corminboeuf, Clemence</dc:creator>
  <dc:date>2022-08-30</dc:date>
  <dc:description>We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD) for N-heterocyclic carbenes and hydrogen bond donors, respectively). The  structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2022.106</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:v4-sn</dc:identifier>
  <dc:identifier>mcid:2022.106</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1449</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>catalysis</dc:subject>
  <dc:subject>organocatalysis</dc:subject>
  <dc:subject>electronic structure</dc:subject>
  <dc:subject>organic molecules</dc:subject>
  <dc:subject>carbenes</dc:subject>
  <dc:subject>NCCR Catalysis</dc:subject>
  <dc:title>OSCAR: An extensive repository of chemically and functionally diverse organocatalysts</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>