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

BACKGROUND: Multidisciplinary integrated research requires the ability to couple thediverse sets of data obtained from a range of complex experiments andcomputer simulations. Integrating data requires semantically richinformation. In this paper an end-to-end use of semantically rich data incomputati...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: de Jong, Wibe A, Walker, Andrew M, Hanwell, Marcus D
Format: Artigo
Sprache:Inglês
Veröffentlicht: Springer International Publishing 2013
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3764975/
https://ncbi.nlm.nih.gov/pubmed/23705910
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-5-25
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