ms2: A molecular simulation tool for thermodynamic properties, release 5.0.

Jadran Vrabec https://scholar.google.com/citations?user=zJ-ZkSQAAAAJ https://dl.acm.org/profile/81502657359 https://zbmath.org/authors/?q=ai:vrabec.jadran https://www.wikidata.org/entity/Q89635095 https://id.loc.gov/authorities/names/nb2012006174 https://d-nb.info/gnd/114900205 https://orcid.org/0000-0002-7947-4051

Isabel Nitzke Gabriela Guevara-Carrion Denis Saric Simon Homes Simon Stephan Robin Fingerhut Martin Bernreuther Hans Hasse Jadran Vrabec ms2: A molecular simulation tool for thermodynamic properties, release 5.0. 109541 2025 310 Comput. Phys. Commun. https://doi.org/10.1016/j.cpc.2025.109541 db/journals/cphysics/cphysics310.html#NitzkeGSHSFBHV25 streams/journals/cphysics

Martin Rose Simon Homes Lukas Ramsperger José Gracia Christoph Niethammer Jadran Vrabec Cyclic Data Streaming on GPUs for Short Range Stencils Applied to Molecular Dynamics. 2025 July abs/2507.11289 CoRR https://doi.org/10.48550/arXiv.2507.11289 db/journals/corr/corr2507.html#abs-2507-11289 streams/journals/corr

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. 302-317 2023 FOIS https://doi.org/10.3233/FAIA231136 conf/fois/2023 db/conf/fois/fois2023.html#HorschCGKMSSTVS23

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 <i>ms</i>2: A molecular simulation tool for thermodynamic properties, release 4.0. 107860 2021 262 Comput. Phys. Commun. https://doi.org/10.1016/j.cpc.2021.107860 https://www.wikidata.org/entity/Q125170440 db/journals/cphysics/cphysics262.html#FingerhutGNSMLP21

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. 110027 2021 429 J. Comput. Phys. https://doi.org/10.1016/j.jcp.2020.110027 https://www.wikidata.org/entity/Q114163481 db/journals/jcphy/jcphy429.html#HitzJHVM21

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. 101296 2021 50 J. Comput. Sci. https://doi.org/10.1016/j.jocs.2020.101296 db/journals/jocs/jocs50.html#SecklerGHVBN21

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. 2020 402 J. Comput. Phys. https://doi.org/10.1016/j.jcp.2019.109077 https://www.wikidata.org/entity/Q126842690 db/journals/jcphy/jcphy402.html#HitzHVM20

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 0001 Dieter Kranzlmüller Hans Hasse Hans-Joachim Bungartz Philipp Neumann TweTriS: Twenty trillion-atom simulation. 2019 33 Int. J. High Perform. Comput. Appl. 5 https://doi.org/10.1177/1094342018819741 https://www.wikidata.org/entity/Q128683973 db/journals/ijhpca/ijhpca33.html#TchipevSHVGHBGN19

Simon Stephan Monika Thol Jadran Vrabec Hans Hasse Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. 4248-4265 2019 59 J. Chem. Inf. Model. 10 https://doi.org/10.1021/acs.jcim.9b00620 https://www.wikidata.org/entity/Q90687706 db/journals/jcisd/jcisd59.html#StephanTVH19

Martin Thomas Horsch Christoph Niethammer Gianluca Boccardo Paola Carbone Silvia Chiacchiera Mara Chiricotto Joshua D. Elliott Vladimir Lobaskin Philipp Neumann Matthew Schiffels Michael Seaton 0001 Ilian T. Todorov Jadran Vrabec Welchy Leite Cavalcanti Semantic interoperability and characterization of data provenance in computational molecular engineering. 2019 abs/1908.02335 CoRR http://arxiv.org/abs/1908.02335 db/journals/corr/corr1908.html#abs-1908-02335

Sergei Shudler Jadran Vrabec Felix Wolf 0001 Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling. 125-143 2018 ESPT/VPA@SC https://doi.org/10.1007/978-3-030-17872-7_8 conf/sc/2018espt db/conf/sc/espt2018.html#ShudlerV018

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. 343-351 2017 221 Comput. Phys. Commun. https://doi.org/10.1016/j.cpc.2017.07.025 https://www.wikidata.org/entity/Q58373427 db/journals/cphysics/cphysics221.html#RutkaiKGJSGBWSK17

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 <i>Ab initio</i> molecular dynamics simulations. 1828-1838 2016 37 J. Comput. Chem. 19 https://doi.org/10.1002/jcc.24398 https://www.wikidata.org/entity/Q51315044 db/journals/jcc/jcc37.html#KosterSRKWVK16

Matthias Heinen R. Chatwell Jadran Vrabec Insight into the Nature of Evaporation Processes Enabled by Massively Parallel Molecular Dynamics Simulations. 146 2016 HiPC Workshops https://doi.org/10.1109/HiPCW.2016.031 https://doi.ieeecomputersociety.org/10.1109/HiPCW.2016.031 conf/hipc/2016w db/conf/hipc/hipc2016w.html#HeinenCV16

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. 2015 abs/1507.07548 CoRR http://arxiv.org/abs/1507.07548 db/journals/corr/corr1507.html#GlassRRDKGWHBWH15

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. 3302-3306 2014 185 Comput. Phys. Commun. 12 https://doi.org/10.1016/j.cpc.2014.07.012 https://www.wikidata.org/entity/Q58373488 db/journals/cphysics/cphysics185.html#GlassRRDKGWHBWHV14

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. 2014 abs/1408.4599 CoRR http://arxiv.org/abs/1408.4599 db/journals/corr/corr1408.html#NiethammerBBBEHWBGHVH14

Martin Horsch Christoph Niethammer Jadran Vrabec Hans Hasse Computational Molecular Engineering as an Emerging Technology in Process Engineering. 97-101 2013 55 it Inf. Technol. 3 https://doi.org/10.1524/itit.2013.0013 https://www.wikidata.org/entity/Q58373495 db/journals/it/it55.html#HorschNVH13

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. 1-12 2013 ISC https://doi.org/10.1007/978-3-642-38750-0_1 https://www.wikidata.org/entity/Q58373489 conf/supercomputer/2013 db/conf/supercomputer/isc2013.html#EckhardtHBBHHKVHHBGNBB13 Stefan Eckelsbach Svetlana Miroshnichenko Gábor Rutkai Jadran Vrabec Surface Tension, Large Scale Thermodynamic Data Generation and Vapor-Liquid Equilibria of Real Compounds. 635-646 2013 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-319-02165-2_44 books/daglib/0032327 db/books/collections/HLRS2013.html#EckelsbachMRV13 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. 647-661 2013 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-319-02165-2_45 https://www.wikidata.org/entity/Q58373498 books/daglib/0032327 db/books/collections/HLRS2013.html#HorschBCDFRWVH13

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 http://arxiv.org/abs/1305.4048 2013 CoRR abs/1305.4048 db/journals/corr/corr1305.html#abs-1305-4048

Martin Horsch Christoph Niethammer Jadran Vrabec Hans Hasse Computational molecular engineering as an emerging technology in process engineering http://arxiv.org/abs/1305.4781 2013 CoRR abs/1305.4781 db/journals/corr/corr1305.html#abs-1305-4781

Tobias Steinle Jadran Vrabec Andrea Walther Numerical Simulation of the Damping Behavior of Particle-Filled Hollow Spheres. 233-243 2012 HPSC https://doi.org/10.1007/978-3-319-09063-4_19 conf/hpsc/2012 db/conf/hpsc/hpsc2012.html#SteinleVW12

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. 2350-2367 2011 182 Comput. Phys. Commun. 11 https://doi.org/10.1016/j.cpc.2011.04.026 https://www.wikidata.org/entity/Q58373572 db/journals/cphysics/cphysics182.html#DeubleinESLGGMBHV11

Martin Buchholz Hans-Joachim Bungartz Jadran Vrabec Software design for a highly parallel molecular dynamics simulation framework in chemical engineering. 124-129 2011 2 J. Comput. Sci. 2 https://doi.org/10.1016/j.jocs.2011.01.009 db/journals/jocs/jocs2.html#BuchholzBV11

Jonathan Walter Stephan Deublein Steffen Reiser Martin Horsch Jadran Vrabec Hans Hasse Atomistic Simulations of Electrolyte Solutions and Hydrogels with Explicit Solvent Models. 185-199 2011 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-642-23869-7_15 https://www.wikidata.org/entity/Q57345747 books/daglib/0028641 db/books/daglib/0028641.html#WalterDRHVH11 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. 567-579 2011 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-642-23869-7_41 books/daglib/0028641 db/books/daglib/0028641.html#EckelsbachBEGHMHV11

Marco Hülsmann Thorsten Köddermann Jadran Vrabec Dirk Reith GROW: A gradient-based optimization workflow for the automated development of molecular models. 499-513 2010 181 Comput. Phys. Commun. 3 https://doi.org/10.1016/j.cpc.2009.10.024 db/journals/cphysics/cphysics181.html#HulsmannKVR10

Marco Hülsmann Jadran Vrabec Astrid Maaß Dirk Reith Assessment of numerical optimization algorithms for the development of molecular models. 887-905 2010 181 Comput. Phys. Commun. 5 https://doi.org/10.1016/j.cpc.2010.01.001 db/journals/cphysics/cphysics181.html#HulsmannVMR10

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. 73-84 2010 CHPC https://doi.org/10.1007/978-3-642-24025-6_7 conf/chpc/2010 db/conf/chpc/chpc2010.html#HorschMVGNBMJ10 Jadran Vrabec Gabriela Guevara-Carrion Thorsten Merker Hans Hasse Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence. 543-551 2010 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-642-15748-6_39 https://www.wikidata.org/entity/Q58373557 books/daglib/0028639 db/books/daglib/0028639.html#VrabecGMH10 Bernhard Eckl Martin Horsch Jadran Vrabec Hans Hasse Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures. 119-133 2008 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-540-88303-6_10 books/sp/08/NKR2008 db/books/collections/NKR2008.html#EcklHVH08 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. 529-541 2008 High Performance Computing in Science and Engineering https://doi.org/10.1007/978-3-540-88303-6_37 books/sp/08/NKR2008 db/books/collections/NKR2008.html#MerkerGVH08

Sebastian Grottel Guido Reina Jadran Vrabec Thomas Ertl Visual Verification and Analysis of Cluster Detection for Molecular Dynamics. 1624-1631 2007 13 IEEE Trans. Vis. Comput. Graph. 6 https://doi.org/10.1109/TVCG.2007.70614 http://doi.ieeecomputersociety.org/10.1109/TVCG.2007.70614 https://www.wikidata.org/entity/Q51902153 db/journals/tvcg/tvcg13.html#GrottelRVE07

Thorsten Schnabel Jadran Vrabec Hans Hasse Molecular Modeling of Hydrogen Bonding Fluids. 319-328 2006 High Performance Computing in Science and Engineering https://doi.org/10.1007/3-540-29064-8_25 books/sp/06/NJR2006 db/books/collections/NJR2006.html#SchnabelVH06 Reinhold Bader Stefan Becker Martin BernreutherMartin F. Bernreuther Gianluca Boccardo Arndt Bode Matthias Brehm Martin Buchholz Hans-Joachim Bungartz Paola Carbone Juan Manuel Castillo Welchy CavalcantiWelchy Leite Cavalcanti David Celný R. Chatwell Silvia Chiacchiera Mara Chiricotto Stephan Deublein Stefan Eckelsbach Wolfgang Eckhardt Bernhard Eckl Joshua D. Elliott Cemal Engin Thomas Ertl Robin Fingerhut Agnes Fröscher Colin W. Glass José Gracia Fabio Alexander Gratl-GaßnerFabio Alexander Gratl Sebastian Grottel Gabriela Guevara-CarrionGabriela Guevara-Carrión Nicolay Hammer Hans Hasse Alexander Heinecke Matthias Heinen Timon Hitz Simon Homes Martin HorschMartin Thomas Horsch Yow-Lin Huang Herbert Huber Marco Hülsmann George Jackson Tatjana Janzen Steven Jöns Jan Kessler Hans-Georg Kleinhenz Thorsten Köddermann Maximilian Kohns Andreas Köster Dieter Kranzlmüller Bernd Krischok Thomas D. Kühne Kai Langenbach Sergey V. Lishchuk Vladimir Lobaskin Astrid Maaß Joshua Marx Thorsten Merker Svetlana Miroshnichenko Erich A. Müller Claus-Dieter Munz Philipp Neumann Christoph Niethammer Isabel Nitzke Sergei Prokopev Lukas Ramsperger Guido Reina Steffen Reiser Dirk Reith Michael M. ReschMichael Resch 0001 Martin Rose Gábor Rutkai Denis Saric Michael Schappals Björn Schembera Matthew Schiffels Thorsten Schnabel Michael Seaton 0001 Steffen Seckler Sergei Shudler Thomas Spura Tobias Steinle Simon Stephan Jürgen Stoll Nikola Tchipev Monika Thol Ilian T. Todorov Amer Wafai Jonathan Walter Andrea Walther Stephan Werth Hendrik Wiebeler Thorsten Windmann Felix Wolf 0001