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ORCIDJadran Vrabec
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2020 – today
- 2023
[c6]Martin Thomas Horsch
, Silvia Chiacchiera, Gabriela Guevara-Carrión, Maximilian Kohns, Erich A. Müller, Denis Saric, Simon Stephan, Ilian T. Todorov, Jadran Vrabec, Björn Schembera:
Epistemic Metadata for Computational Engineering Information Systems. FOIS 2023: 302-317- 2021
- [j15]Robin Fingerhut, Gabriela Guevara-Carrion, Isabel Nitzke, Denis Saric, Joshua Marx, Kai Langenbach, Sergei Prokopev, David Celný, Martin Bernreuther, Simon Stephan, Maximilian Kohns, Hans Hasse, Jadran Vrabec:
ms2: A molecular simulation tool for thermodynamic properties, release 4.0. Comput. Phys. Commun. 262: 107860 (2021) - [j14]Timon Hitz, Steven Jöns, Matthias Heinen, Jadran Vrabec, Claus-Dieter Munz:
Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube. J. Comput. Phys. 429: 110027 (2021) - [j13]Steffen Seckler, Fabio Alexander Gratl, Matthias Heinen, Jadran Vrabec, Hans-Joachim Bungartz, Philipp Neumann:
AutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuning. J. Comput. Sci. 50: 101296 (2021) - 2020
- [j12]Timon Hitz, Matthias Heinen, Jadran Vrabec, Claus-Dieter Munz:
Comparison of macro- and microscopic solutions of the Riemann problem I. Supercritical shock tube and expansion into vacuum. J. Comput. Phys. 402 (2020)
2010 – 2019
- 2019
- [j11]Nikola Tchipev, Steffen Seckler, Matthias Heinen, Jadran Vrabec, Fabio Alexander Gratl, Martin Horsch, Martin Bernreuther, Colin W. Glass, Christoph Niethammer, Nicolay Hammer, Bernd Krischok, Michael Resch, Dieter Kranzlmüller, Hans Hasse, Hans-Joachim Bungartz, Philipp Neumann:
TweTriS: Twenty trillion-atom simulation. Int. J. High Perform. Comput. Appl. 33(5) (2019) - [j10]Simon Stephan, Monika Thol, Jadran Vrabec, Hans Hasse:
Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. J. Chem. Inf. Model. 59(10): 4248-4265 (2019) - [i5]Martin Thomas Horsch, Christoph Niethammer, Gianluca Boccardo, Paola Carbone, Silvia Chiacchiera, Mara Chiricotto, Joshua D. Elliott, Vladimir Lobaskin, Philipp Neumann, Matthew Schiffels, Michael Seaton, Ilian T. Todorov, Jadran Vrabec, Welchy Leite Cavalcanti:
Semantic interoperability and characterization of data provenance in computational molecular engineering. CoRR abs/1908.02335 (2019) - 2018
- [c5]Sergei Shudler, Jadran Vrabec, Felix Wolf:
Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling. ESPT/VPA@SC 2018: 125-143 - 2017
- [j9]Gábor Rutkai, Andreas Köster, Gabriela Guevara-Carrion, Tatjana Janzen, Michael Schappals, Colin W. Glass, Martin Bernreuther, Amer Wafai, Simon Stephan, Maximilian Kohns, Steffen Reiser, Stephan Deublein, Martin Horsch, Hans Hasse, Jadran Vrabec:
ms2: A molecular simulation tool for thermodynamic properties, release 3.0. Comput. Phys. Commun. 221: 343-351 (2017) - 2016
- [j8]Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, Thomas D. Kühne:
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. J. Comput. Chem. 37(19): 1828-1838 (2016) - [c4]Matthias Heinen, R. Chatwell, Jadran Vrabec:
Insight into the Nature of Evaporation Processes Enabled by Massively Parallel Molecular Dynamics Simulations. HiPC Workshops 2016: 146 - 2015
- [i4]Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin F. Bernreuther, Thorsten Windmann, Hans Hasse, Jadran Vrabec:
ms2: A molecular simulation tool for thermodynamic properties, new version release. CoRR abs/1507.07548 (2015) - 2014
- [j7]Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Hans Hasse, Jadran Vrabec:
ms2: A molecular simulation tool for thermodynamic properties, new version release. Comput. Phys. Commun. 185(12): 3302-3306 (2014) - [i3]Christoph Niethammer, Stefan Becker, Martin Bernreuther, Martin Buchholz, Wolfgang Eckhardt, Alexander Heinecke, Stephan Werth, Hans-Joachim Bungartz, Colin W. Glass, Hans Hasse, Jadran Vrabec, Martin Horsch:
ls1 mardyn: The massively parallel molecular dynamics code for large systems. CoRR abs/1408.4599 (2014) - 2013
- [j6]Martin Horsch, Christoph Niethammer, Jadran Vrabec, Hans Hasse:
Computational Molecular Engineering as an Emerging Technology in Process Engineering. it Inf. Technol. 55(3): 97-101 (2013) - [c3]Wolfgang Eckhardt, Alexander Heinecke, Reinhold Bader, Matthias Brehm, Nicolay Hammer, Herbert Huber, Hans-Georg Kleinhenz, Jadran Vrabec, Hans Hasse, Martin Horsch, Martin Bernreuther, Colin W. Glass, Christoph Niethammer, Arndt Bode, Hans-Joachim Bungartz:
591 TFLOPS Multi-trillion Particles Simulation on SuperMUC. ISC 2013: 1-12 - [p8]Stefan Eckelsbach, Svetlana Miroshnichenko, Gábor Rutkai, Jadran Vrabec:
Surface Tension, Large Scale Thermodynamic Data Generation and Vapor-Liquid Equilibria of Real Compounds. High Performance Computing in Science and Engineering 2013: 635-646 - [p7]Martin Horsch, Stefan Becker, Juan Manuel Castillo, Stephan Deublein, Agnes Fröscher, Steffen Reiser, Stephan Werth, Jadran Vrabec, Hans Hasse:
Molecular Modelling and Simulation of Electrolyte Solutions, Biomolecules, and Wetting of Component Surfaces. High Performance Computing in Science and Engineering 2013: 647-661 - [i2]Martin Horsch, Stefan Becker, Juan Manuel Castillo, Stephan Deublein, Agnes Fröscher, Steffen Reiser, Stephan Werth, Jadran Vrabec, Hans Hasse:
Molecular modelling and simulation of electrolyte solutions, biomolecules, and wetting of component surfaces. CoRR abs/1305.4048 (2013) - [i1]Martin Horsch, Christoph Niethammer, Jadran Vrabec, Hans Hasse:
Computational molecular engineering as an emerging technology in process engineering. CoRR abs/1305.4781 (2013) - 2012
- [c2]Tobias Steinle, Jadran Vrabec, Andrea Walther:
Numerical Simulation of the Damping Behavior of Particle-Filled Hollow Spheres. HPSC 2012: 233-243 - 2011
- [j5]Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Gabriela Guevara-Carrion, Colin W. Glass, Thorsten Merker, Martin Bernreuther, Hans Hasse, Jadran Vrabec:
ms2: A molecular simulation tool for thermodynamic properties. Comput. Phys. Commun. 182(11): 2350-2367 (2011) - [j4]Martin Buchholz, Hans-Joachim Bungartz, Jadran Vrabec:
Software design for a highly parallel molecular dynamics simulation framework in chemical engineering. J. Comput. Sci. 2(2): 124-129 (2011) - [p6]Jonathan Walter, Stephan Deublein, Steffen Reiser, Martin Horsch, Jadran Vrabec, Hans Hasse:
Atomistic Simulations of Electrolyte Solutions and Hydrogels with Explicit Solvent Models. High Performance Computing in Science and Engineering 2011: 185-199 - [p5]Stefan Eckelsbach, Martin Bernreuther, Cemal Engin, Gabriela Guevara-Carrion, Yow-Lin Huang, Thorsten Merker, Hans Hasse, Jadran Vrabec:
Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids. High Performance Computing in Science and Engineering 2011: 567-579 - 2010
- [j3]Marco Hülsmann, Thorsten Köddermann, Jadran Vrabec, Dirk Reith:
GROW: A gradient-based optimization workflow for the automated development of molecular models. Comput. Phys. Commun. 181(3): 499-513 (2010) - [j2]Marco Hülsmann, Jadran Vrabec, Astrid Maaß, Dirk Reith:
Assessment of numerical optimization algorithms for the development of molecular models. Comput. Phys. Commun. 181(5): 887-905 (2010) - [c1]Martin Thomas Horsch, Svetlana Miroshnichenko, Jadran Vrabec, Colin W. Glass, Christoph Niethammer, Martin F. Bernreuther, Erich A. Müller, George Jackson:
Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation. CHPC 2010: 73-84 - [p4]Jadran Vrabec, Gabriela Guevara-Carrion, Thorsten Merker, Hans Hasse:
Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence. High Performance Computing in Science and Engineering 2010: 543-551
2000 – 2009
- 2008
- [p3]Bernhard Eckl, Martin Horsch, Jadran Vrabec, Hans Hasse:
Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures. High Performance Computing in Science and Engineering 2008: 119-133 - [p2]Thorsten Merker, Gabriela Guevara-Carrion, Jadran Vrabec, Hans Hasse:
Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols. High Performance Computing in Science and Engineering 2008: 529-541 - 2007
- [j1]Sebastian Grottel, Guido Reina, Jadran Vrabec, Thomas Ertl:
Visual Verification and Analysis of Cluster Detection for Molecular Dynamics. IEEE Trans. Vis. Comput. Graph. 13(6): 1624-1631 (2007) - 2006
- [p1]Thorsten Schnabel, Jadran Vrabec, Hans Hasse:
Molecular Modeling of Hydrogen Bonding Fluids. High Performance Computing in Science and Engineering 2006: 319-328
Coauthor Index
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