Dataset Open Access
Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <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"><p>The Alexandria library is as an open access quantum-chemical database <br> of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric moments<br> for organic and inorganic molecules. The name<br> Alexandria highlights that we aim to collect all<br> knowledge in the world, old and new, on molecular properties, just<br> like the legendary library of Alexandria, since availability of data rapidly declines with time.This library will assist systematic development and training of empirical <br> force fields for a broad range of molecules. </p></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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