Utilization of efficient gradient and Hessian computations in the force field optimization process of molecular simulations
Document Type: | Article |
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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 |