Dataset Open Access

Alexandria Library

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


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  <dc:creator>Ghahremanpour, Mohammad Mehdi</dc:creator>
  <dc:creator>van Maaren, Paul</dc:creator>
  <dc:creator>van der Spoel, David</dc:creator>
  <dc:date>2017-10-08</dc:date>
  <dc:description>The Alexandria library is as an open access quantum-chemical database containing optimized molecular structures, frequencies, thermochemistry, polarizability and electrostatic moments for organic and inorganic molecules. The name Alexandria highlights that we aim to collect "all" 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.</dc:description>
  <dc:description>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.</dc:description>
  <dc:identifier>https://zenodo.org/record/1170597</dc:identifier>
  <dc:identifier>10.5281/zenodo.1170597</dc:identifier>
  <dc:identifier>oai:zenodo.org:1170597</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.1004710</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Computational Chemistry</dc:subject>
  <dc:subject>Quantum Mechanics</dc:subject>
  <dc:subject>Molecular Simulation</dc:subject>
  <dc:subject>Empirical Force Fields</dc:subject>
  <dc:title>Alexandria Library</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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