Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.
2020Semantic interoperability and characterization of data provenance in computational molecular engineering
Horsch, Martin Thomas; Niethammer, Christoph; Boccardo, Gianluca; Carbone, Paola; Chiacchiera, Silvia; Chiricotto, Mara; Elliott, Joshua D.; Lobaskin, Vladimir; Neumann, Philipp; Schiffels, Peter; Seaton, Michael A.; Todorov, Ilian T.; Vrabec, Jadran; Leite Cavalcanti, Welchy
Journal Article
2019Digitalization in Thermodynamics
Forte, E.; Jirasek, F.; Bortz, M.; Burger, J.; Vrabec, J.; Hasse, H.
Journal Article
2018SkaSim - Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie
Vrabec, Jadran; Bernreuther, Martin; Bungartz, Hans-Joachim; Chen, Wei-Lin; Cordes, Wilfried; Fingerhut, Robin; Glass, Colin W.; Gmehling, Jürgen; Hamburger, Rene; Heilig, Manfred; Heinen, Matthias; Horsch, Martin T.; Hsieh, Chieh-Ming; Hülsmann, Marco; Jäger, Philip; Klein, Peter; Knauer, Sandra; Köddermann, Thorsten; Köster, Andreas; Langenbach, Kai; Lin, Shiang-Tai; Neumann, Philipp; Rarey, Jürgen; Reith, Dirk; Rutkai, Gabor; Schappals, Michael; Schenk, Martin; Schedemann, Andre; Schönherr, Mandes; Seckler, Steffen; Stephan, Simon; Stöbener, Katrin; Tchipev, Nikola; Wafai, Amer; Werth, Stephan; Hasse, Hans
Journal Article
2017Round robin study: Molecular simulation of thermodynamic properties from models with internal degrees of freedom
Schappals, M.; Mecklenfeld, A.; Kröger, L.; Botan, V.; Köster, A.; Stephan, S.; García, E.J.; Rutkai, G.; Raabe, G.; Klein, P.; Leonhard, K.; Glass, C.W.; Lenhard, J.; Vrabec, J.; Hasse, H.
Journal Article
2011Liquid-liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics
Köddermann, T.; Kirschner, K.N.; Vrabec, J.; Hülsmann, M.; Reith, D.
Journal Article
2010Assessment of numerical optimization algorithms for the development of molecular models
Hülsmann, M.; Vrabec, J.; Maaß, A.; Reith, D.
Journal Article
2010GROW: A gradient-based optimization workflow for the automated development of molecular models
Hülsmann, M.; Köddermann, T.; Vrabec, J.; Reith, D.
Journal Article