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Utilization of efficient gradient and Hessian computations in the force field optimization process of molecular simulations

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Metadaten
Document Type:Article
Language:English
Author:Marco Hülsmann, Sonja Kopp, Markus Huber, Dirk Reith
Parent Title (English):Computational Science & Discovery
Volume:6
Issue:1
Article Number:015005
ISSN:1749-4680
DOI:https://doi.org/10.1088/1749-4699/6/1/015005
Publisher:IOP Publishing
Date of first publication:2013/03/08
Copyright:© 2013 IOP Publishing Ltd.
Departments, institutes and facilities:Fachbereich Ingenieurwissenschaften und Kommunikation
Dewey Decimal Classification (DDC):6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
Entry in this database:2015/04/02