Molecular Modeling of Hydrogen Bonding Fluids. - Thorsten Schnabel; Jadran Vrabec; Hans Hasse (High Performance Computing in Science and Engineering, 2006)

Visual Verification and Analysis of Cluster Detection for Molecular Dynamics. - Sebastian Grottel; Guido Reina; Jadran Vrabec; Thomas Ertl (IEEE Trans. Vis. Comput. Graph., 2007)

Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures. - Bernhard Eckl; Martin Horsch; Jadran Vrabec; Hans Hasse (High Performance Computing in Science and Engineering, 2008)

Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols. - Thorsten Merker; Gabriela Guevara-Carrion; Jadran Vrabec; Hans Hasse (High Performance Computing in Science and Engineering, 2008)

Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence. - Jadran Vrabec; Gabriela Guevara-Carrion; Thorsten Merker; Hans Hasse (High Performance Computing in Science and Engineering, 2010)

Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation. - Martin Thomas Horsch; Svetlana Miroshnichenko; Jadran Vrabec; Colin W. Glass; Christoph Niethammer; Martin F. Bernreuther; Erich A. Müller; George Jackson (CHPC, 2010)

GROW: A gradient-based optimization workflow for the automated development of molecular models. - Marco Hülsmann; Thorsten Köddermann; Jadran Vrabec; Dirk Reith (Comput. Phys. Commun., 2010)

Assessment of numerical optimization algorithms for the development of molecular models. - Marco Hülsmann; Jadran Vrabec; Astrid Maaß; Dirk Reith (Comput. Phys. Commun., 2010)

Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids. - Stefan Eckelsbach; Martin Bernreuther; Cemal Engin; Gabriela Guevara-Carrion; Yow-Lin Huang; Thorsten Merker; Hans Hasse; Jadran Vrabec (High Performance Computing in Science and Engineering, 2011)

Atomistic Simulations of Electrolyte Solutions and Hydrogels with Explicit Solvent Models. - Jonathan Walter; Stephan Deublein; Steffen Reiser; Martin Horsch; Jadran Vrabec; Hans Hasse (High Performance Computing in Science and Engineering, 2011)

ms2: A molecular simulation tool for thermodynamic properties. - Stephan Deublein; Bernhard Eckl; Jürgen Stoll; Sergey V. Lishchuk; Gabriela Guevara-Carrion; Colin W. Glass; Thorsten Merker; Martin Bernreuther; Hans Hasse; Jadran Vrabec (Comput. Phys. Commun., 2011)

Software design for a highly parallel molecular dynamics simulation framework in chemical engineering. - Martin Buchholz; Hans-Joachim Bungartz; Jadran Vrabec (J. Comput. Sci., 2011)

Numerical Simulation of the Damping Behavior of Particle-Filled Hollow Spheres. - Tobias Steinle; Jadran Vrabec; Andrea Walther (HPSC, 2012)

Surface Tension, Large Scale Thermodynamic Data Generation and Vapor-Liquid Equilibria of Real Compounds. - Stefan Eckelsbach; Svetlana Miroshnichenko; Gábor Rutkai; Jadran Vrabec (High Performance Computing in Science and Engineering, 2013)

Molecular Modelling and Simulation of Electrolyte Solutions, Biomolecules, and Wetting of Component Surfaces. - Martin Horsch; Stefan Becker; Juan Manuel Castillo; Stephan Deublein; Agnes Fröscher; Steffen Reiser; Stephan Werth; Jadran Vrabec; Hans Hasse (High Performance Computing in Science and Engineering, 2013)

591 TFLOPS Multi-trillion Particles Simulation on SuperMUC. - 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; et al. (ISC, 2013)

Molecular modelling and simulation of electrolyte solutions, biomolecules, and wetting of component surfaces - Martin Horsch; Stefan Becker; Juan Manuel Castillo; Stephan Deublein; Agnes Fröscher; Steffen Reiser; Stephan Werth; Jadran Vrabec; Hans Hasse (CoRR, 2013)

Computational Molecular Engineering as an Emerging Technology in Process Engineering. - Martin Horsch; Christoph Niethammer; Jadran Vrabec; Hans Hasse (it Inf. Technol., 2013)

ls1 mardyn: The massively parallel molecular dynamics code for large systems. - 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 (CoRR, 2014)

ms2: A molecular simulation tool for thermodynamic properties, new version release. - 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 (Comput. Phys. Commun., 2014)

Insight into the Nature of Evaporation Processes Enabled by Massively Parallel Molecular Dynamics Simulations. - Matthias Heinen; R. Chatwell; Jadran Vrabec (HiPC Workshops, 2016)

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. - Andreas Köster; Thomas Spura; Gábor Rutkai; Jan Kessler; Hendrik Wiebeler; Jadran Vrabec; Thomas D. Kühne (J. Comput. Chem., 2016)

ms2: A molecular simulation tool for thermodynamic properties, release 3.0. - 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; et al. (Comput. Phys. Commun., 2017)

Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling. - Sergei Shudler; Jadran Vrabec; Felix Wolf 001 (ESPT/VPA@SC, 2018)

Semantic interoperability and characterization of data provenance in computational molecular engineering. - Martin Thomas Horsch; Christoph Niethammer; Gianluca Boccardo; Paola Carbone; Silvia Chiacchiera; Mara Chiricotto; Joshua D. Elliott; Vladimir Lobaskin; Philipp Neumann; Matthew Schiffels; Michael Seaton 001; Ilian T. Todorov; et al. (CoRR, 2019)

TweTriS: Twenty trillion-atom simulation. - 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 001; et al. (Int. J. High Perform. Comput. Appl., 2019)

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. - Simon Stephan; Monika Thol; Jadran Vrabec; Hans Hasse (J. Chem. Inf. Model., 2019)

Comparison of macro- and microscopic solutions of the Riemann problem I. Supercritical shock tube and expansion into vacuum. - Timon Hitz; Matthias Heinen; Jadran Vrabec; Claus-Dieter Munz (J. Comput. Phys., 2020)

ms2: A molecular simulation tool for thermodynamic properties, release 4.0. - 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; et al. (Comput. Phys. Commun., 2021)

Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube. - Timon Hitz; Steven Jöns; Matthias Heinen; Jadran Vrabec; Claus-Dieter Munz (J. Comput. Phys., 2021)

AutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuning. - Steffen Seckler; Fabio Alexander Gratl; Matthias Heinen; Jadran Vrabec; Hans-Joachim Bungartz; Philipp Neumann (J. Comput. Sci., 2021)

Epistemic Metadata for Computational Engineering Information Systems. - Martin Thomas Horsch; Silvia Chiacchiera; Gabriela Guevara-Carrión; Maximilian Kohns; Erich A. Müller; Denis Saric; Simon Stephan; Ilian T. Todorov; Jadran Vrabec; Björn Schembera (FOIS, 2023)

ms2: A molecular simulation tool for thermodynamic properties, release 5.0. - Isabel Nitzke; Gabriela Guevara-Carrion; Denis Saric; Simon Homes; Simon Stephan; Robin Fingerhut; Martin Bernreuther; Hans Hasse; Jadran Vrabec (Comput. Phys. Commun., 2025)

Cyclic Data Streaming on GPUs for Short Range Stencils Applied to Molecular Dynamics. - Martin Rose; Simon Homes; Lukas Ramsperger; José Gracia; Christoph Niethammer; Jadran Vrabec (CoRR, 2025)