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Dataset Open Access

Alexandria Library

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David


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  <identifier identifierType="DOI">10.5281/zenodo.1004711</identifier>
  <creators>
    <creator>
      <creatorName>Ghahremanpour, Mohammad Mehdi</creatorName>
      <givenName>Mohammad Mehdi</givenName>
      <familyName>Ghahremanpour</familyName>
      <affiliation>Uppsala Centre for Computational Chemistry,  Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>van Maaren, Paul</creatorName>
      <givenName>Paul</givenName>
      <familyName>van Maaren</familyName>
      <affiliation>Uppsala Centre for Computational Chemistry,  Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden</affiliation>
    </creator>
    <creator>
      <creatorName>van der Spoel, David</creatorName>
      <givenName>David</givenName>
      <familyName>van der Spoel</familyName>
      <affiliation>Uppsala Centre for Computational Chemistry,  Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Alexandria Library</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2017</publicationYear>
  <subjects>
    <subject>Computational Chemistry</subject>
    <subject>Quantum Mechanics</subject>
    <subject>Molecular Simulation</subject>
    <subject>Empirical Force Fields</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2017-10-08</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1004711</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1004710</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;The Alexandria library is as an open access quantum-chemical database &lt;br&gt;
of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric moments&lt;br&gt;
for organic and inorganic molecules. The name&lt;br&gt;
Alexandria highlights that we aim to collect all&lt;br&gt;
knowledge in the world, old and new, on molecular properties, just&lt;br&gt;
like the legendary library of Alexandria, since availability of data rapidly declines with time.This library will assist systematic development and training of empirical &lt;br&gt;
force fields for a broad range of molecules. &lt;/p&gt;</description>
    <description descriptionType="Other">The Swedish research council is acknowledged for financial support to DvdS (grant 2013-5947) and for grants of computer time (SNIC2015-16-33, SNIC2016-34-44) through the High Performance Computing Center North in Umeå, Sweden.</description>
  </descriptions>
</resource>
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