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Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data

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Document Type:Article
Author:Robin Strickstrock, Marco Hülsmann, Dirk Reith, Karl N. Kirschner
Parent Title (English):Computer Physics Communications
Article Number:108285
Place of publication:Amsterdam
Date of first publication:2022/01/12
Funding:The BRSU's computer hardware was supported by the Federal Ministry for Education and Research and by the Ministry for Innovation, Science, Research, and Technology of the state North Rhine-Westfalia (research grant 13FH156IN6).
Departments, institutes and facilities:Fachbereich Informatik
Fachbereich Ingenieurwissenschaften und Kommunikation
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Projects:EI-HPC - Enabling Infrastructure for HPC-Applications (DE/BMBF/13FH156IN6)
Dewey Decimal Classification (DDC):0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik
6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 621 Angewandte Physik
Fields of research:Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Arbeitsgruppe Computational Chemistry
Entry in this database:2022/01/26