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Dataset Open Access

Alexandria Library

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


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    <subfield code="a">Quantum Mechanics</subfield>
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    <subfield code="a">Empirical Force Fields</subfield>
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    <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>
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    <subfield code="a">van der Spoel, David</subfield>
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    <subfield code="a">Ghahremanpour, Mohammad Mehdi</subfield>
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    <subfield code="a">&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;</subfield>
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