research data . Dataset . 2017

Alexandria Library

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David;
Open Access
  • Published: 08 Oct 2017
  • Publisher: Zenodo
Abstract
The Alexandria library is as an open access quantum-chemical database of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric 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.
Subjects
free text keywords: Computational Chemistry, Quantum Mechanics, Molecular Simulation, Empirical Force Fields
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Open Access
Zenodo
Dataset . 2017
Provider: Datacite
Open Access
Zenodo
Dataset . 2017
Provider: Datacite
Open Access
Zenodo
Dataset . 2017
Provider: Zenodo
Open Access
Zenodo
Dataset . 2017
Provider: Datacite
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