From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language

de Jong, WA, Walker, AM and Hanwell, MD (2013) From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language. Journal of Cheminformatics, 5. 25. 1 - 12. ISSN 1758-2946

Abstract

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Authors/Creators:
  • de Jong, WA
  • Walker, AM
  • Hanwell, MD
Copyright, Publisher and Additional Information: © 2013 de Jong et al.; licensee Chemistry Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Keywords: Chemical Markup Language; FoX; NWChem; Avogadro; computational chemistry
Dates:
  • Published: May 2013
Institution: The University of Leeds
Academic Units: The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds)
Depositing User: Symplectic Publications
Date Deposited: 20 Feb 2014 10:29
Last Modified: 17 Jan 2018 09:51
Published Version: http://dx.doi.org/10.1186/1758-2946-5-25
Status: Published
Publisher: Chemistry Central
Identification Number: https://doi.org/10.1186/1758-2946-5-25

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