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A modern workflow for force-field development – Bridging quantum mechanics and atomistic computational models

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Metadaten
Document Type:Article
Language:English
Author:Dirk Reith, Karl N. Kirschner
Parent Title (English):Computer Physics Communications
Volume:182
Issue:10
First Page:2184
Last Page:2191
ISSN:0010-4655
DOI:https://doi.org/10.1016/j.cpc.2011.05.018
Publisher:Elsevier
Date of first publication:2011/06/13
Note:
© 2011 Elsevier B.V. All rights reserved.
Tag:Atomistic force fields; Multiscale modeling; Parameter optimization; Scientific workflows
Departments, institutes and facilities:Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Projects:Verbundprojekt SkaSim: Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie (DE/BMBF/01IH13005B)
Dewey Decimal Classification (DDC):5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
Entry in this database:2015/04/02