Dataset Open Access

Alexandria Library

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


MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Computational Chemistry</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Quantum Mechanics</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Molecular Simulation</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Empirical Force Fields</subfield>
  </datafield>
  <controlfield tag="005">20190409131508.0</controlfield>
  <datafield tag="500" ind1=" " ind2=" ">
    <subfield code="a">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.</subfield>
  </datafield>
  <controlfield tag="001">1170597</controlfield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">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</subfield>
    <subfield code="a">van Maaren, Paul</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">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</subfield>
    <subfield code="a">van der Spoel, David</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">2854077397</subfield>
    <subfield code="z">md5:8b4404d3c0a7894b3e1b4432b5579937</subfield>
    <subfield code="u">https://zenodo.org/record/1170597/files/AlexandriaLib.tar.gz</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">3225672103</subfield>
    <subfield code="z">md5:9f8ee42fad6c792456ca247cf00ad4c3</subfield>
    <subfield code="u">https://zenodo.org/record/1170597/files/AlexandriaLib-v1.1.tar.gz</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2017-10-08</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="p">openaire_data</subfield>
    <subfield code="o">oai:zenodo.org:1170597</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="u">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</subfield>
    <subfield code="a">Ghahremanpour, Mohammad Mehdi</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Alexandria Library</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">http://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&lt;p&gt;The Alexandria library is as an open access quantum-chemical database&amp;nbsp;containing optimized molecular structures, frequencies, thermochemistry, polarizability and electrostatic moments for organic and inorganic molecules. The name Alexandria highlights that we aim to collect &amp;quot;all&amp;quot;&amp;nbsp;knowledge in the world, old and new, on molecular properties, just like the legendary library of Alexandria, since availability of data rapidly declines with time. This library will assist systematic development and training of empirical force fields for a broad range of molecules.&lt;/p&gt;</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">doi</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="a">10.5281/zenodo.1004710</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.5281/zenodo.1170597</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
</record>
2,482
219
views
downloads
All versions This version
Views 2,4822,008
Downloads 21982
Data volume 647.7 GB256.7 GB
Unique views 2,3531,959
Unique downloads 15955

Share

Cite as