Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Marco Hülsmann"'
Autor:
Dirk Reith, Marco Hülsmann
Publikováno v:
Entropy, Vol 15, Iss 9, Pp 3640-3687 (2013)
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of mic
Externí odkaz:
https://doaj.org/article/9e7b554acfc748538586ad9c8974efbb
Autor:
Max Müller, Alexander Hagg, Robin Strickstrock, Marco Hülsmann, Alexander Asteroth, Karl N. Kirschner, Dirk Reith
Publikováno v:
Journal of Chemical Information and Modeling. 63:1872-1881
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93113d371d7b9bd4f602aae107eeca67
https://doi.org/10.1021/acs.jcim.2c01231
https://doi.org/10.1021/acs.jcim.2c01231
Publikováno v:
Computer Physics Communications. 274:108285
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ceedd26b1e60a9fdd5a71cf42073b15f
https://doi.org/10.1016/j.cpc.2022.108285
https://doi.org/10.1016/j.cpc.2022.108285
Autor:
Martin Horsch, Hans-Joachim Bungartz, Mandes Schönherr, René Hamburger, Jadran Vrabec, Jürgen Gmehling, Philip Jäger, Wilfried Cordes, Amer Wafai, Hans Hasse, Martin Bernreuther, Shiang-Tai Lin, Colin W. Glass, Michael Schappals, Wei Lin Chen, Andreas Köster, Nikola Tchipev, Martin R. Schenk, Jürgen Rarey, Gábor Rutkai, Dirk Reith, Sandra Knauer, Robin Fingerhut, Katrin Stöbener, Philipp Neumann, Manfred Heilig, Andre Schedemann, Thorsten Köddermann, Steffen Seckler, Chieh Ming Hsieh, Kai Langenbach, Peter Klein, Simon Stephan, Stephan Werth, Marco Hülsmann, Matthias Heinen
Publikováno v:
Chemie Ingenieur Technik. 90:295-306
Der vorliegende Ubersichtsartikel berichtet uber Fortschritte in der molekularen Modellierung und Simulation mittels massiv-paralleler Hoch- und Hochstleistungsrechner (HPC). Im SkaSim-Projekt arbeiteten dazu Partner aus der HPC-Community mit Anwende
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1b15cf579c760c4ba6762fab0ac828d
https://doi.org/10.1002/cite.201700113
https://doi.org/10.1002/cite.201700113
Autor:
Marco Hülsmann, Dirk Reith, Roman Elfgen, Thorsten Köddermann, Karl N. Kirschner, Andreas Krämer
Publikováno v:
The European Physical Journal Special Topics. 225:1391-1409
Molecular simulations are an important tool in the study of aqueous salt solutions. To predict the physical properties accurately and reliably, the molecular models must be tailored to reproduce experimental data. In this work, a combination of recen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2485b4e0a362bdec84966dc87e951329
https://doi.org/10.1140/epjst/e2016-60112-7
https://doi.org/10.1140/epjst/e2016-60112-7
Autor:
Johannes Linden, Ottmar Krämer-Fuhrmann, Klaus Hack, Marco Hülsmann, Andreas Krämer, Tosawi Pangalela, Bernhard Klaassen, Dirk Reith
Publikováno v:
Scientific Computing and Algorithms in Industrial Simulations ISBN: 9783319624570
Scientific Computing and Algorithms in Industrial Simulations
Scientific Computing and Algorithms in Industrial Simulations
The paper describes methods for calculating chemical equilibria based on a constrained Gibbs free energy minimization. The methods allow the treatment of multicomponent systems with multiple phases, including gaseous phases, condensed phases, and sto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8022531ea8f74d07ec351b654cf5b494
https://doi.org/10.1007/978-3-319-62458-7_1
https://doi.org/10.1007/978-3-319-62458-7_1
Autor:
Martin R. Schenk, Karl N. Kirschner, Thorsten Köddermann, Marco Hülsmann, Dirk Reith, Andreas Krämer
Publikováno v:
Scientific Computing and Algorithms in Industrial Simulations ISBN: 9783319624570
Scientific Computing and Algorithms in Industrial Simulations
Scientific Computing and Algorithms in Industrial Simulations
Ionic liquids are highly relevant for industrial applications as they stand out due to their special chemical and physical features, e.g. low vapor pressure, low melting point or extraordinary solution properties. The goal of this work is to study th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e422dcaa444b11efe98a8c997e64e660
https://doi.org/10.1007/978-3-319-62458-7_14
https://doi.org/10.1007/978-3-319-62458-7_14
Autor:
Doron D. Heinrich, Marco Hülsmann, Andreas Krämer, Ottmar Krämer-Fuhrmann, Karl N. Kirschner, Dirk Reith
Publikováno v:
Foundations of Molecular Modeling and Simulation ISBN: 9789811011269
FOMMS
FOMMS
A central goal of molecular simulations is to predict physical or chemical properties such that costly and elaborate experiments can be minimized. The reliable generation of molecular models is a critical issue to do so. Hence, striving for semiautom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a614f417ff9d7e2da17b300cd1321b0
https://doi.org/10.1007/978-981-10-1128-3_4
https://doi.org/10.1007/978-981-10-1128-3_4
Publikováno v:
Fluid Phase Equilibria. 310:25-31
In the framework of the Industrial Fluid Properties Simulation Challenge 2010, liquid–liquid equilibria of dipropylene glycol dimethyl ether and water are determined by molecular dynamics simulation. A new force field for the ether was developed an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::410dc5c7fe7da61b75c6ce1b27e2c949
https://doi.org/10.1016/j.fluid.2011.07.015
https://doi.org/10.1016/j.fluid.2011.07.015
Publikováno v:
Molecular Simulation. 36:1182-1196
In this study, the recently developed gradient-based optimisation workflow for the automated development of molecular models is for the first time applied to the parameterisation of force fields for molecular dynamics simulations. As a proof-of-conce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f26ca86a2527fe31245f3610312c36e9
https://doi.org/10.1080/08927022.2010.513974
https://doi.org/10.1080/08927022.2010.513974