Jadran Vrabec

发表

Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence

Hans Hasse, Jadran Vrabec, Gabriela Guevara-Carrion, 2010, High Performance Computing in Science and Engineering.

Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids

Hans Hasse, Jadran Vrabec, Gabriela Guevara-Carrion, 2011, High Performance Computing in Science and Engineering.

Surface Tension, Large Scale Thermodynamic Data Generation and Vapor-Liquid Equilibria of Real Compounds

Jadran Vrabec, Stefan Eckelsbach, Svetlana Miroshnichenko, 2013, High Performance Computing in Science and Engineering.

Molecular Simulation of Fluids with Short Range Potentials

Jadran Vrabec, Martin Bernreuther, 2006 .

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.

Hans Hasse, Kai Leonhard, Johannes Lenhard, 2017, Journal of chemical theory and computation.

Comparison of macro- and microscopic solutions of the Riemann problem I. Supercritical shock tube and expansion into vacuum

Claus-Dieter Munz, Jadran Vrabec, Timon Hitz, 2020, J. Comput. Phys..

ls1 mardyn: The massively parallel molecular dynamics code for large systems

Stefan Becker, Hans-Joachim Bungartz, Hans Hasse, 2014, Journal of chemical theory and computation.

ms2: A molecular simulation tool for thermodynamic properties, new version release

Hans Hasse, Colin W. Glass, Martin Horsch, 2014, Comput. Phys. Commun..

Assessment of numerical optimization algorithms for the development of molecular models

Dirk Reith, Jadran Vrabec, Astrid Maaß, 2010, Comput. Phys. Commun..

Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2008, High Performance Computing in Science and Engineering.

Dynamic simulation of particle-filled hollow spheres

Andrea Walther, Tobias Steinle, Jadran Vrabec, 2011 .

Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation

Colin W. Glass, Jadran Vrabec, Martin Bernreuther, 2011, CHPC.

Visual Verification and Analysis of Cluster Detection for Molecular Dynamics

Thomas Ertl, Sebastian Grottel, Guido Reina, 2007, IEEE Transactions on Visualization and Computer Graphics.

Semantic interoperability and characterization of data provenance in computational molecular engineering pdf

Philipp Neumann, Ilian T. Todorov, Jadran Vrabec, 2019, Journal of Chemical & Engineering Data.

GROW: A gradient-based optimization workflow for the automated development of molecular models

Dirk Reith, Jadran Vrabec, Marco Hülsmann, 2010, Comput. Phys. Commun..

Performance Predictions of Axial Turbines for Organic Rankine Cycle (ORC) Applications Based on Measurements of the Flow Through Two-Dimensional Cascades of Blades

Eugeny Y. Kenig, Jadran Vrabec, Felix Reinker, 2014 .

Molecular Modeling of Hydrogen Bonding Fluids

Hans Hasse, Jadran Vrabec, Thorsten Schnabel, 2006, High Performance Computing in Science and Engineering.

Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures

Hans Hasse, Martin Horsch, Jadran Vrabec, 2009, High Performance Computing in Science and Engineering.

Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations

Andreas Köster, Jadran Vrabec, Thomas Spura, 2016, J. Comput. Chem..

Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling

Felix Wolf, Jadran Vrabec, Sergei Shudler, 2018, ESPT/VPA@SC.

Numerical Simulation of the Damping Behavior of Particle-Filled Hollow Spheres

Andrea Walther, Tobias Steinle, Jadran Vrabec, 2012, HPSC.

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Hans Hasse, Jadran Vrabec, Simon Stephan, 2019, J. Chem. Inf. Model..

Computational Molecular Engineering as an Emerging Technology in Process Engineering

Hans Hasse, Martin Horsch, Jadran Vrabec, 2013, it Inf. Technol..

ms2: A molecular simulation tool for thermodynamic properties

Hans Hasse, Colin W. Glass, Jadran Vrabec, 2011, Comput. Phys. Commun..

Molecular Modelling and Simulation of Electrolyte Solutions, Biomolecules, and Wetting of Component Surfaces

Stefan Becker, Hans Hasse, Martin Horsch, 2013, High Performance Computing in Science and Engineering.

ms2: A molecular simulation tool for thermodynamic properties, release 3.0

Hans Hasse, Colin W. Glass, Martin Horsch, 2017, Comput. Phys. Commun..

Atomistic Simulations of Electrolyte Solutions and Hydrogels with Explicit Solvent Models

Hans Hasse, Martin Horsch, Jadran Vrabec, 2011, High Performance Computing in Science and Engineering.

Software design for a highly parallel molecular dynamics simulation framework in chemical engineering

Hans-Joachim Bungartz, Jadran Vrabec, Martin Buchholz, 2011, J. Comput. Sci..

591 TFLOPS Multi-trillion Particles Simulation on SuperMUC

Hans-Joachim Bungartz, Arndt Bode, Hans Hasse, 2013, ISC.

AutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuning

Hans-Joachim Bungartz, Philipp Neumann, Jadran Vrabec, 2021, J. Comput. Sci..

Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube

Claus-Dieter Munz, Jadran Vrabec, Timon Hitz, 2020, J. Comput. Phys..

Load Balancing and Auto-Tuning for Heterogeneous Particle Systems Using Ls1 Mardyn

Hans-Joachim Bungartz, Philipp Neumann, Nikola Tchipev, 2021, High Performance Computing in Science and Engineering '19.

ms2: A molecular simulation tool for thermodynamic properties, release 4.0

Hans Hasse, Jadran Vrabec, Gabriela Guevara-Carrion, 2021, Comput. Phys. Commun..

Evaporation from a free liquid surface

Jadran Vrabec, Johann Fischer, J. Fischer, 2014 .

Reducing the power consumption of household refrigerators through the integration of latent heat storage elements in wire-and-tube condensers

Jadran Vrabec, J. Vrabec, A. Morbach, 2015 .

Grand canonical steady-state simulation of nucleation.

Martin Horsch, Jadran Vrabec, M. Horsch, 2009, The Journal of chemical physics.

Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data.

Hans Hasse, Jadran Vrabec, Bernhard Eckl, 2008, The journal of physical chemistry. B.

Comparative study of the Grüneisen parameter for 28 pure fluids.

Jadran Vrabec, Gábor Rutkai, Monika Thol, 2016, The Journal of chemical physics.

Contact angle dependence on the fluid-wall dispersive energy.

Hans Hasse, Martina Heitzig, Jens Harting, 2010, Langmuir : the ACS journal of surfaces and colloids.

Influence of unlike dispersion interactions in modeling methane clathrate hydrate

Amir H. Mohammadi, Jadran Vrabec, Deresh Ramjugernath, 2014 .

Liquidliquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics

Dirk Reith, Jadran Vrabec, Marco Hülsmann, 2011 .

Description of HFO-1234yf with BACKONE equation of state

Jadran Vrabec, Johann Fischer, Gabriele Raabe, 2011 .

Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

Roland Span, Jadran Vrabec, Gábor Rutkai, 2015 .

Molecular dynamics and experimental study of conformation change of poly(N-isopropylacrylamide) hydrogels in water

Hans Hasse, Jadran Vrabec, Jonathan Walter, 2010 .

Molecular Modeling of Hydrogen Bonding Fluids: Monomethylamine, Dimethylamine, and Water Revised

Hans Hasse, Jadran Vrabec, Thorsten Schnabel, 2007 .

Premelting, solid-fluid equilibria, and thermodynamic properties in the high density region based on the Lennard-Jones potential.

Jadran Vrabec, J. Vrabec, A. Köster, 2017, The Journal of chemical physics.

Molecular models of unlike interactions in fluid mixtures

Hans Hasse, Jadran Vrabec, Jürgen Stoll, 2005 .

Molecular Models for Cyclic Alkanes and Ethyl Acetate As Well As Surface Tension Data from Molecular Simulation

Jadran Vrabec, Stefan Eckelsbach, Svetlana Miroshnichenko, 2015 .

Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane

Jadran Vrabec, Gabriela Guevara-Carrion, Mario Llano-Restrepo, 2015 .

Digitalization in Thermodynamics

Michael Bortz, Jakob Burger, Hans Hasse, 2019, Chemie Ingenieur Technik.

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

Hans Hasse, Jadran Vrabec, Yow-Lin Huang, 2011 .

On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example

Hans Hasse, Jadran Vrabec, Bernhard Eckl, 2008 .

A set of molecular models for alkali and halide ions in aqueous solution.

Hans Hasse, Jadran Vrabec, Stephan Deublein, 2012, The Journal of chemical physics.

Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride.

Jadran Vrabec, Gabriela Guevara-Carrion, Tatjana Janzen, 2016, The Journal of chemical physics.

Evaporation sampled by stationary molecular dynamics simulation.

Jadran Vrabec, Matthias Heinen, J. Vrabec, 2019, The Journal of chemical physics.

Molecular simulation study on the solubility of carbon dioxide in mixtures of cyclohexane + cyclohexanone

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2012 .

Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties

Hans Hasse, Jadran Vrabec, H. Hasse, 2006 .

Fluid phase behavior from molecular simulation: Hydrazine, Monomethylhydrazine, Dimethylhydrazine and binary mixtures containing these compounds

Daniel Staak, Jadran Vrabec, Ekaterina Elts, 2012 .

Hydrogen bonding of methanol in supercritical CO2: comparison between 1H NMR spectroscopic data and molecular simulation results.

Hans Hasse, Jadran Vrabec, Anupam Srivastava, 2007, The journal of physical chemistry. B.

A Set of Molecular Models for Symmetric Quadrupolar Fluids

Hans Hasse, Jadran Vrabec, H. Hasse, 2001 .

The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation

Hans Hasse, Martin Horsch, Jadran Vrabec, 2010, 1001.1857.

Thermodynamic properties for applications in chemical industry via classical force fields.

Hans Hasse, Jadran Vrabec, Gabriela Guevara-Carrion, 2012, Topics in current chemistry.

Modification of the classical nucleation theory based on molecular simulation data for surface tension, critical nucleus size, and nucleation rate.

Hans Hasse, Martin Horsch, Jadran Vrabec, 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.

Thermal properties of the metastable supersaturated vapor of the Lennard-Jones fluid.

Hans Hasse, Chin-Cheng Chen, Jadran Vrabec, 2005, The Journal of chemical physics.

Thermodynamic correlation of molecular simulation data

Jadran Vrabec, Gabor Rutkai, J. Vrabec, 2015 .

Molecular simulation study of hydrogen bonding mixtures and new molecular models for mono- and dimethylamine

Hans Hasse, Jadran Vrabec, Thorsten Schnabel, 2008 .

How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?

Roland Span, Jadran Vrabec, Gábor Rutkai, 2017 .

Technical Investigation of a Photovoltaic Module with Integrated Improved Phase Change Material

Eugeny Y. Kenig, Jadran Vrabec, Stefan Krauter, 2013 .

A set of molecular models for alkaline-earth cations in aqueous solution.

Hans Hasse, Jadran Vrabec, Steffen Reiser, 2012, The journal of physical chemistry. B.

Molecular Modeling and Simulation of Vapor–Liquid Equilibria of Ethylene Oxide, Ethylene Glycol, and Water as Well as their Binary Mixtures

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2012 .

Multiscale Molecular Methods in Applied Chemistry

Jadran Vrabec, Barbara Kirchner, B. Kirchner, 2012 .

Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems.

Hans Hasse, Jadran Vrabec, Gabriela Guevara-Carrion, 2013, Physical chemistry chemical physics : PCCP.

Vapor pressure of R227ea + ethanol at 343.13 K by molecular simulation

Jadran Vrabec, Bernhard Eckl, Yow-Lin Huang, 2007 .

Prediction of Joule–Thomson inversion curves for pure fluids and one mixture by molecular simulation

Hans Hasse, Jadran Vrabec, H. Hasse, 2005 .

Excess equimolar radius of liquid drops.

Hans Hasse, Martin Horsch, Jadran Vrabec, 2011, Physical review. E, Statistical, nonlinear, and soft matter physics.

Molecular simulation of the vapor–liquid phase behavior of cyanides and their binary mixtures

Daniel Staak, Jadran Vrabec, Thomas Grützner, 2013 .

Molecular dynamics and experimental study of conformation change of poly(N-isopropylacrylamide) hydrogels in mixtures of water and methanol.

Hans Hasse, Jadran Vrabec, Jonathan Walter, 2012, The journal of physical chemistry. B.

Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method

Jadran Vrabec, Johann Fischer, J. Fischer, 1992 .

A set of molecular models for carbon monoxide and halogenated hydrocarbons

Hans Hasse, Jadran Vrabec, Jürgen Stoll, 2003 .

Engineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2012 .

Equation of state for 1,2-dichloroethane based on a hybrid data set

Roland Span, Jadran Vrabec, Svetlana Miroshnichenko, 2017 .

Vapor–liquid equilibria of ethylene (C2H4) + decafluorobutane (C4F10) at 268–298 K from experiment, molecular simulation and the Peng–Robinson equation of state

Jadran Vrabec, Deresh Ramjugernath, Thorsten Windmann, 2012 .

MolMod – an open access database of force fields for molecular simulations of fluids

Hans Hasse, Jadran Vrabec, Simon Stephan, 2019, Molecular Simulation.

Vapor–liquid equilibria of mixtures containing nitrogen, oxygen, carbon dioxide, and ethane

Hans Hasse, Jadran Vrabec, Jürgen Stoll, 2003 .

Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study

Hans Hasse, Jadran Vrabec, Stephan Deublein, 2013 .

Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach

Hans Hasse, Jadran Vrabec, Yow-Lin Huang, 2009 .

Long-range correction for multi-site Lennard-Jones models and planar interfaces

Hans Hasse, Martin Horsch, Jadran Vrabec, 2014, 1507.07130.

Molecular Dynamics Based Analysis of Nucleation and Surface Energy of Droplets in Supersaturated Vapors of Methane and Ethane

Hans Hasse, Martin Horsch, Jadran Vrabec, 2008 .

Poiseuille flow of liquid methane in nanoscopic graphite channels by molecular dynamics simulation

Hans Hasse, Martin Horsch, Jadran Vrabec, 2009, 0911.5481.

Automatized determination of fundamental equations of state based on molecular simulations in the cloud

Colin W. Glass, Jadran Vrabec, Gábor Rutkai, 2016 .

Molecular model for formic acid adjusted to vapor–liquid equilibria

Hans Hasse, Jadran Vrabec, Santiago Lago, 2007 .

Speed of Sound Measurements and Fundamental Equations of State for Octamethyltrisiloxane and Decamethyltetrasiloxane

Roland Span, Jadran Vrabec, Frithjof H. Dubberke, 2017 .

Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux.

Jadran Vrabec, Matthias Heinen, Johann Fischer, 2016, The Journal of chemical physics.

Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation.

Jadran Vrabec, Stefan Eckelsbach, J. Vrabec, 2015, Physical Chemistry, Chemical Physics - PCCP.

An accurate Van der Waals-type equation of state for the Lennard-Jones fluid

Roland Span, Jadran Vrabec, Johann Fischer, 1996 .

Molecular model for carbon dioxide optimized to vapor-liquid equilibria.

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2010, The Journal of chemical physics.

Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions.

Jadran Vrabec, Joachim Gross, J. Gross, 2008, The journal of physical chemistry. B.

Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation.

Hans Hasse, Jadran Vrabec, Gabriela Guevara-Carrion, 2011, The Journal of chemical physics.

Equation of State for the Lennard-Jones Fluid

Roland Span, Jadran Vrabec, Gábor Rutkai, 2016 .

Experimental study of phase change materials for photovoltaic modules: Energy performance and economic yield for the EPEX spot market

Jadran Vrabec, Stefan Krauter, Ewald Japs, 2016 .