Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.
2020Lattice Boltzmann simulations on irregular grids
Krämer, Andreas; Wilde, Dominik; Küllmer, Knut; Reith, Dirk; Foysi, Holger; Joppich, Wolfgang
Journal Article
2019An integrative simulation concept for extrusion blow molded plastic bottles
Michels, Patrick; Grommes, Dirk; Oeckerath, Andre; Reith, Dirk; Bruch, Olaf
Journal Article
2019Pseudoentropic derivation of the regularized lattice Boltzmann method
Krämer, A.; Wilde, D.; Küllmer, K.; Reith, D.; Foysi, H.
Journal Article
2018Efficiency Improvements of Electrical and Conventional Vehicles
Schmahl, Christoph; Hildebrandt, Wolfgang; Reith, Dirk
Journal Article
2018Effizienzverbesserungen elektrischer und konventioneller Fahrzeuge
Schmahl, Christoph; Hildebrandt, Wolfgang; Reith, Dirk
Journal Article
2018Der Einfluss von Wirkungsgradverbesserungen im Antriebsstrang auf die Energieeffizienz des Gesamtfahrzeugs - elektrische und konventionelle Antriebssysteme im Vergleich
Schmahl, Christoph; Hildebrandt, Wolfgang; Reith, Dirk
Conference Paper
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
2018Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
Kirschner, Karl N.; Heiden, Wolfgang; Reith, Dirk
Journal Article
2018Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies
Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger
Journal Article
2017The BRSU race academy: A tutored peer-teaching learning approach
Reith, Dirk; Haedecke, Tobias; Schulz, Elena; Langel, Lutz; Gemein, Lukas; Groß, Iris
Conference Paper
2017Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems
Hülsmann, Marco; Klaassen, Bernhard; Krämer, Andreas; Krämer-Fuhrmann, Ottmar; Pangalela, Tosawi; Reith, Dirk; Hack, Klaus; Linden, Johannes
Book Article
2017Interfacial tension and related properties of ionic liquids in CH4 and CO2 at elevated pressures
Knauer, S.; Schenk, M.R.; Köddermann, T.; Reith, D.; Jaeger, P.
Journal Article
2017Kraftfeldentwicklung für molekulare Simulationen - Einfluss der Auswahl verschiedener Punktladungssätze auf potentielle Energien und ausgewählte thermodynamische Observablen
Schenk, Martin R.; Kirschner, Karl N.; Reith, Dirk
Conference Paper
2017Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids
Köddermann, Thorsten; Schenk, Martin R.; Hülsmann, Marco; Krämer, Andreas; Kirschner, Karl N.; Reith, Dirk
Book Article
2017Practical undergraduate projects within the BRSU race academy: An example for conducting a new tutored peer-teaching learning approach
Reith, D.; Haedecke, T.; Schulz, E.; Langel, L.; Gemein, L.; Groß, I.
Conference Paper
2017Relative electronic and free energies of octane's unique conformations
Kirschner, Karl N.; Heiden, Wolfgang; Reith, Dirk
Journal Article
2017Semi-Lagrangian off-lattice Boltzmann method for weakly compressible flows
Krämer, Andreas; Küllmer, Knut; Reith, Dirk; Joppich, Wolfgang; Foysi, Holger
Journal Article
2016Computer simulations suggest direct and stable tip to tip interaction between the outer membrane channel TolC and the isolated docking domain of the multidrug RND efflux transporter AcrB
Schmidt, Thomas H.; Raunest, Martin; Fischer, Nadine; Reith, Dirk; Kandt, Christian
Journal Article
2016Numerical optimisation of the pseudopotential-based lattice Boltzmann method
Küllmer, K.; Krämer, A.; Reith, D.; Joppich, W.; Foysi, H.
Journal Article
2016Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride
Elfgen, R.; Hülsmann, M.; Krämer, A.; Köddermann, T.; Kirschner, K.N.; Reith, D.
Journal Article
2016Optimizing molecular models through force-field parameterization
Kirschner, K.; Hülsmann, M.; Krämer, A.; Krämer-Fuhrmann, O.; Reith, D.
Abstract
2016Optimizing molecular models through force-field parameterization via the efficient combination of modular program packages
Hülsmann, Marco; Kirschner, Karl N.; Krämer, Andreas; Heinrich, Doron D.; Krämer-Fuhrmann, Ottmar; Reith, Dirk
Conference Paper
2015Be an engineer right from the start
Reith, D.; Bachmeier, C.; Groß, I.
Conference Paper
2015Visualizing potential energy curves and conformations on ultra high-resolution display walls
Kirschner, Karl N.; Reith, Dirk; Jato, Oliver; Hinkenjann, André
Journal Article
2015Wolf2Pack: A scientific workflow and molecular database for force-field optimization
Kirschner, K.; Krämer-Fuhrmann, O.; Hülsmann, M.; Reith, D.
Abstract
2014Automated parameterization of intermolecular pair potentials using global optimization techniques
Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk
Journal Article
2014Successive global and local optimization techniques utilized to generate new accurate VLE force fields
Kramer, A.; Hülsmann, M.; Reith, D.
Conference Paper
2013Comparison of force fields on the basis of various model approaches - how to design the best model for the [CnMIM][NTf2] family of ionic liquids
Köddermann, T.; Reith, D.; Ludwig, R.
Journal Article
2013Efficient gradient and Hessian calculations for numerical optimization algorithms applied to atomistic molecular simulations
Hülsmann, Marco; Kopp, Sonja; Huber, Markus; Reith, Dirk
Journal Article, Conference Paper
2013ESPResSo++: A modern multiscale simulation package for soft matter systems
Halverson, Jonathan D.; Brandes, Thomas; Lenz, Olaf; Arnold, Axel; Bevc, Stas; Starchenko, Vitaliy; Kremer, Kurt; Stuehn, Torsten; Reith, Dirk
Journal Article
2013On the nature of interactions between ionic liquids and small amino-acid-based biomolecules
Tietze, A.A.; Bordusa, F.; Giernoth, R.; Imhof, D.; Lenzer, T.; Maaß, A.; Mrestani-Klaus, C.; Neundorf, I.; Oum, K.; Reith, D.; Stark, A.
Journal Article
2013SpaGrOWA - a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods
Reith, Dirk; Hülsmann, Marco
Journal Article
2013Utilization of efficient gradient and Hessian computations in the force field optimization process of molecular simulations
Hülsmann, M.; Kopp, S.; Huber, M.; Reith, D.
Journal Article
2013Why the partition coefficient of ionic liquids is concentration-dependent
Köddermann, T.; Reith, D.; Arnold, A.
Journal Article
2013Wolf2Pack - portal based atomistic force-field development
Krämer-Fuhrmann, Ottmar; Neisius, Jens; Gehlen, Niklas; Reith, Dirk; Kirschner, Karl N.
Journal Article
2012CPU vs. GPU - Performance comparison for the Gram-Schmidt algorithm
Brandes, T.; Arnold, A.; Soddemann, T.; Reith, D.
Journal Article
2012General sales forecast models for automobile markets and their analysis
Hülsmann, Marco; Borscheid, Detlef; Friedrich, Christoph M.; Reith, Dirk
Journal Article
2011General sales forecast models for automobile markets based on time series analysis and data mining techniques
Hülsmann, M.; Borscheid, D.; Friedrich, C.M.; Reith, D.
Conference Paper
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
2011Mathematics meets chemistry - workflow-guided evolving software for molecular modelling
Reith, D.; Kirschner, K.N.
Journal Article
2011A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models
Reith, D.; Kirschner, K.N.
Journal Article
2010Assessment of numerical optimization algorithms for the development of molecular models
Hülsmann, M.; Vrabec, J.; Maaß, A.; Reith, D.
Journal Article
2010Atomistic simulations of isotactic poly(methyl methacrylate) melts: Exploring the backbone conformation
Kirschner, K.N.; Heikamp, K.; Reith, D.
Conference Paper
2010Automated force field optimisation of small molecules using a gradient-based workflow package
Hülsmann, M.; Müller, T.J.; Köddermann, T.; Reith, D.
Journal Article
2010Engineering chemical substances via molecular simulations utilizing efficient gradient-based optimization algorithms
Hülsmann, M.; Köddermann, T.; Reith, D.
Journal Article
2010Folding and unfolding characteristics of short beta strand peptides under different environmental conditions and starting configurations
Maaß, A.; Tekin, E.D.; Schüller, A.; Palazoglu, A.; Reith, D.; Faller, R.
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
2010Multi-objective optimisation on the basis of random models for ethylene oxide
Maaß, A.; Nikitina, L.; Clees, T.; Kirschner, K.N.; Reith, D.
Journal Article, Conference Paper
2009A new approach to explicable sales forecast models for the German automobile market
Hülsmann, M.; Friedrich, C.M.; Reith, D.
Journal Article
2009A sales forecast model for the german automobile market based on time series analysis and data mining methods
Brühl, B.; Hülsmann, M.; Borscheid, D.; Friedrich, C.M.; Reith, D.
Conference Paper
2008Economic simplex optimisation for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters
Müller, T.J.; Roy, S.; Wei, Z.; Maaß, A.; Reith, D.
Journal Article
2007Comparison between coarse-graining models for polymer systems
Harmandaris, V.A.; Reith, D.; Vegt, N.F.A. van der; Kremer, K.
Journal Article
2002Corrections to scaling in the hydrodynamic properties of dilute polymer solutions
Dünweg, B.; Reith, D.; Steinhauser, M.; Kremer, K.
Journal Article