J. Vrabec

发表

Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics.

Guido Reina, K. Schaber, H. Hasse, 2008, The Journal of chemical physics.

Prediction of transport properties by molecular simulation: methanol and ethanol and their mixture.

H. Hasse, C. Nieto‐Draghi, J. Vrabec, 2008, The journal of physical chemistry. B.

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.

Digitalization in Thermodynamics

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

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

Roland Span, Jadran Vrabec, Svetlana Miroshnichenko, 2017 .

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 .

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 .

Coe ffi cients of a Highly Nonideal Ternary Liquid Mixture : Cyclohexane − Toluene − Methanol

J. Vrabec, T. Janzen, 2018 .

Kirkwood-Buff integration: A promising route to entropic properties?

J. Vrabec, R. Fingerhut, 2019, Fluid Phase Equilibria.

On the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models

K. Leonhard, J. Gross, J. Vrabec, 2012 .

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 of mixtures containing nitrogen, oxygen, carbon dioxide, and ethane

Hans Hasse, Jadran Vrabec, Jürgen Stoll, 2003 .

Vapor-liquid equilibria of binary mixtures containing methane, ethane, and carbon dioxide from molecular simulation

J. Fischer, J. Vrabec, 1996 .

Vapour liquid equilibria of mixtures from the NpT plus test particle method

J. Fischer, J. Vrabec, 1995 .

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

J. Fischer, J. Vrabec, Amal Lotfi, 1995 .

Equation of State for the Lennard-Jones Fluid

Roland Span, Jadran Vrabec, Gábor Rutkai, 2016 .

Copolymer-bound phase change materials for household refrigerating appliances: experimental investigation of power consumption, temperature distribution and demand side management potential

J. Vrabec, A. Morbach, G. Sonnenrein, 2015 .

Structure and dynamics of the Lennard-Jones fcc-solid focusing on melting precursors.

J. Vrabec, R. Fingerhut, P. Mausbach, 2020, The Journal of chemical physics.

Diffusion limited evaporation of a binary liquid film

J. Vrabec, R. Chatwell, M. Heinen, 2019, International Journal of Heat and Mass Transfer.

Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures

Y. M. Muñoz-Muñoz, J. Vrabec, A. Köster, 2019, High Performance Computing in Science and Engineering ' 18.

Thermodynamic factor of quaternary mixtures from Kirkwood–Buff integration

J. Vrabec, R. Fingerhut, G. Herres, 2020, Molecular Physics.

Interplay of structure and diffusion in ternary liquid mixtures of benzene + acetone + varying alcohols.

V. Shevtsova, Y. Gaponenko, A. Mialdun, 2018, The Journal of chemical physics.

Diffusion Coefficients of a Highly Nonideal Ternary Liquid Mixture: Cyclohexane–Toluene–Methanol

J. Vrabec, T. Janzen, 2018, Industrial & Engineering Chemistry Research.

Mutual diffusion governed by kinetics and thermodynamics in the partially miscible mixture methanol + cyclohexane.

M. He, V. Shevtsova, A. Mialdun, 2017, Physical chemistry chemical physics : PCCP.

Diffusion in Multicomponent Liquids: From Microscopic to Macroscopic Scales.

V. Shevtsova, Y. Gaponenko, J. Vrabec, 2016, The journal of physical chemistry. B.

Cascaded dual-loop organic Rankine cycle with alkanes and low global warming potential refrigerants as working fluids

J. Vrabec, W. Abbas, 2021, Energy Conversion and Management.

Experimental study of two cascaded organic Rankine cycles with varying working fluids

J. Vrabec, Matthias Linnemann, E. Baumhögger, 2021, Energy Conversion and Management.

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment.

J. Vrabec, M. Kohns, Denis Saric, 2020, The Journal of chemical physics.

Fluid Phase Behavior of Nitrogen + Acetone and Oxygen + Acetone by Molecular Simulation, Experiment and the Peng–Robinson Equation of State

J. Vrabec, Matthias Linnemann, Thorsten Windmann, 2014 .

Determining the heat flow through the cabinet walls of household refrigerating appliances

R. Stamminger, J. Vrabec, G. Sonnenrein, 2021 .

Impact of aging on the energy efficiency of household refrigerating appliances

R. Stamminger, J. Vrabec, E. Baumhögger, 2021, Applied Thermal Engineering.

R. Stamminger, J. Vrabec, A. Elsner, 2020, Applied Thermal Engineering.

Speed of Sound Measurements and a Fundamental Equation of State for Hydrogen Chloride

Frithjof H. Dubberke, R. Span, J. Vrabec, 2018 .

Molecular Insight into the Liquid Propan-2-ol + Water Mixture.

Y. M. Muñoz-Muñoz, J. Vrabec, G. Guevara-Carrion, 2018, The journal of physical chemistry. B.

Experimental investigation of a cascaded organic Rankine cycle plant for the utilization of waste heat at high and low temperature levels

J. Vrabec, A. Heim, Matthias Linnemann, 2020 .

Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria

Shiang-Tai Lin, Wei-Lin Chen, J. Vrabec, 2017 .

Simulation of Liquid-Liquid Equilibria with Molecular Models Optimized to Vapor-Liquid Equilibria and Model Development for Hydrazine and Two of Its Derivatives

J. Vrabec, Ekaterina Elts, Thorsten Windmann, 2013 .

Flexible or rigid molecular models? A study on vapour–liquid equilibrium properties of ammonia

H. Hasse, J. Vrabec, Thorsten Merker, 2011 .

Copolymer-bound phase change materials for household refrigerating appliances: Reduction of power consumption and demand side management

J. Vrabec, A. Paul, G. Sonnenreina, 2015 .

Fick Diffusion Coefficient Matrix of a Quaternary Liquid Mixture by Molecular Dynamics.

J. Vrabec, G. Guevara-Carrion, R. Fingerhut, 2020, The journal of physical chemistry. B.

Molecular Simulation Study of Transport Properties for 20 Binary Liquid Mixtures and New Force Fields for Benzene, Toluene and CCl 4

Y. M. Muñoz-Muñoz, J. Vrabec, G. Guevara-Carrion, 2016 .

Thermodynamic Properties of Octamethylcyclotetrasiloxane

Frithjof H. Dubberke, R. Span, J. Vrabec, 2016 .

Empirical Fundamental Equation of State for Phosgene Based on Molecular Simulation Data

J. Vrabec, G. Rutkai, 2015 .

How well does the Tang-Toennies potential represent the thermodynamic properties of argon?

J. Vrabec, M. Thol, R. Span, 2022, Molecular Physics.

Fundamental equation of state for ethylene oxide based on a hybrid dataset

R. Span, J. Vrabec, A. Köster, 2015 .

Comment on "An optimized potential for carbon dioxide" [J. Chem. Phys. 122, 214507 (2005)].

H. Hasse, J. Vrabec, Thorsten Merker, 2008, The Journal of chemical physics.

Recent vapour pressure equations for the Lennard-Jones fluid based on molecular simulations

J. Fischer, J. Vrabec, Amal Lotfi, 1993 .

Vapor–Liquid Equilibrium Measurements of the Binary Mixtures Nitrogen + Acetone and Oxygen + Acetone

J. Vrabec, A. Köster, Thorsten Windmann, 2012 .

Diffusion of methane in supercritical carbon dioxide across the Widom line

V. Shevtsova, A. Mialdun, J. Vrabec, 2019, Scientific Reports.

Density and Partial Molar Volumes of the Liquid Mixture Water + Methanol + Ethanol + 2-Propanol at 298.15 K and 0.1 MPa

J. Vrabec, G. Guevara-Carrion, R. Fingerhut, 2021, Journal of Chemical & Engineering Data.

Fluorous Chemistry

C. Hunter, K. Houk, R. Naaman, 2012 .

Henry’s Law Constant of Noble Gases in Water, Methanol, Ethanol, and Isopropanol by Experiment and Molecular Simulation

Y. M. Muñoz-Muñoz, J. Vrabec, Matthias Linnemann, 2020, Journal of Chemical & Engineering Data.

Design and test of a multi-coil helical evaporator for a high temperature organic Rankine cycle plant driven by biogas waste heat

J. Vrabec, Matthias Linnemann, Carsten Wolff, 2019, Energy Conversion and Management.

Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example

A. Kumar, A. Kumar, H. Hasse, 2007, 0904.3663.

Connecting entropy scaling and density scaling.

J. Vrabec, R. Fingerhut, L. Costigliola, 2022, The Journal of chemical physics.

Experimental investigation of organic Rankine cycle performance using alkanes or hexamethyldisiloxane as a working fluid

J. Vrabec, Wameedh Khider Abbas Abbas, Elmar Baumhögger, 2022, Energy Conversion and Management: X.

Reexamination of Tolman's law and the Gibbs adsorption equation for curved interfaces

J. Singh, G. Jackson, H. Hasse, 2017, 1703.08719.

Thermodynamic Properties for 1-Hexene – Measurements and Modeling

J. Vrabec, M. Thol, R. Span, 2022, The Journal of Chemical Thermodynamics.

Thermodynamics of supercritical carbon dioxide mixtures across the Widom line.

J. Vrabec, G. Guevara-Carrion, Denis Saric, 2022, Physical chemistry chemical physics : PCCP.

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

H. Hasse, M. Horsch, J. Vrabec, 2010, 1001.1856.

Fundamental equation of state correlation for hexamethyldisiloxane based on experimental and molecular simulation data

Frithjof H. Dubberke, R. Span, J. Vrabec, 2016 .

Corrigendum to ‘Fundamental equation of state for ethylene oxide based on a hybrid dataset’ [Journal of Chemical Engineering Science 121 (2015) 87–99]

R. Span, J. Vrabec, A. Köster, 2015 .

Speed of Sound of Oxygen in Supercritical States up to 500 K and 100 MPa

Frithjof H. Dubberke, J. Vrabec, E. Baumhögger, 2016 .

Apparatus for the measurement of the speed of sound of ammonia up to high temperatures and pressures.

Frithjof H. Dubberke, J. Vrabec, E. Baumhögger, 2014, The Review of scientific instruments.

Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms.

Y. M. Muñoz-Muñoz, J. Vrabec, Chieh-Ming Hsieh, 2017, The journal of physical chemistry. B.

Thermodynamic metric geometry and the Fisher-Widom line of simple fluids.

J. Vrabec, R. Fingerhut, P. Mausbach, 2022, Physical review. E.

Predicting and Rationalizing the Soret Coefficient of Binary Lennard‐Jones Mixtures in the Liquid State

Nils E. R. Zimmermann, J. Vrabec, G. Guevara-Carrion, 2022, Advanced Theory and Simulations.

Experimental and Computational Study on the Solubility of Argon in Propan-2-ol at High Temperatures

Y. M. Muñoz-Muñoz, J. Vrabec, Matthias Linnemann, 2017 .

Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation

H. Hasse, J. Vrabec, G. Guevara-Carrion, 2012, International Journal of Thermophysics.

Henry’s Law Constant from Molecular Simulation: A Systematic Study of 95 Systems

H. Hasse, J. Vrabec, S. Miroshnichenko, 2009 .

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.

Peptide-Based Materials

C. Hunter, K. Houk, R. Naaman, 2012 .

Diffusion in multicomponent aqueous alcoholic mixtures

J. Vrabec, G. Guevara-Carrion, R. Fingerhut, 2021, Scientific Reports.

Measurement procedure for acoustic absorption and bulk viscosity of liquids

B. Henning, L. Claes, J. Vrabec, 2021 .

Diffusion of the carbon dioxide-ethanol mixture in the extended critical region.

V. Shevtsova, Y. Gaponenko, J. Vrabec, 2021, Physical chemistry chemical physics : PCCP.

Molecular Modeling and Simulation: Model Development, Thermodynamic Properties, Scaling Behavior and Data Management

M. Horsch, J. Vrabec, G. Guevara-Carrion, 2021, High Performance Computing in Science and Engineering '20.

Bulk viscosity of liquid noble gases.

J. Vrabec, R. Chatwell, 2020, The Journal of chemical physics.

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..

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

H. Hasse, J. Vrabec, G. Guevara-Carrion, 2013, Physical chemistry chemical physics : PCCP.

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

Daniel Staak, Jadran Vrabec, Ekaterina Elts, 2012 .

Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation

H. Hasse, J. Vrabec, G. Guevara-Carrion, 2012 .

On the prediction of transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride by molecular simulation

H. Hasse, J. Vrabec, G. Guevara-Carrion, 2012 .

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

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

ms2: A molecular simulation tool for thermodynamic properties

Hans Hasse, Colin W. Glass, Jadran Vrabec, 2011, 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.

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.

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 .

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.

Transport properties of anisotropic polar fluids: 2. Dipolar interaction

H. Hasse, J. Vrabec, G. A. Fernández, 2006, 0906.3160.

Shear viscosity and thermal conductivity of dipolar real fluids from equilibrium molecular dynamics simulation

H. Hasse, J. Vrabec, G. A. Fernández, 2006 .

Shear viscosity and thermal conductivity of quadrupolar real fluids from molecular simulation

H. Hasse, J. Vrabec, G. A. Fernández, 2005 .

Self-Diffusion and Binary Maxwell–Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation

H. Hasse, J. Vrabec, G. A. Fernández, 2005, 0904.4633.

Self Diffusion and Binary Maxwell–Stefan Diffusion in Simple Fluids with the Green–Kubo Method

H. Hasse, J. Vrabec, G. A. Fernández, 2009, 0904.4629.

A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids

H. Hasse, J. Vrabec, G. A. Fernández, 2004, 0906.1709.

Molecular simulation study of the curling behavior of the finite free-standing kaolinte layer

T. Kristóf, J. Vrabec, Z. Ható, 2021 .

Molecular simulation study of the curling behavior of the finite free-standing kaolinite layer

T. Kristóf, J. Vrabec, Z. Ható, 2020 .

Communication: Molecular simulation study of kaolinite intercalation with realistic layer size.

T. Kristóf, J. Vrabec, G. Rutkai, 2014, The Journal of chemical physics.

Long range corrections for inhomogeneous fluids containing a droplet or a bubble

K. Fackeldey, J. Vrabec, Isabel Nitzke, 2021, Molecular Simulation.

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

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

Evaporation driven by conductive heat transport

J. Fischer, J. Vrabec, M. Heinen, 2020, Molecular Physics.

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

Hans Hasse, Jadran Vrabec, Jonathan Walter, 2010 .

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

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

Apparatus for the measurement of the thermodynamic speed of sound of diethylene glycol and triethylene glycol

J. Vrabec, E. Baumhögger, Thorsten Windmann, 2022, The Journal of Chemical Thermodynamics.

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

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

Excess properties of non-ideal binary mixtures containing water, methanol and ethanol by molecular simulation

J. Vrabec, S. Miroshnichenko, 2015 .

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

Hans Hasse, Jadran Vrabec, Stephan Deublein, 2013 .

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.

An equation of state for dipolar two-center Lennard–Jones molecules and its application to refrigerants

J. Fischer, J. Vrabec, C. Kriebel, 1998 .

Thermodynamic Properties of Methyl Diethanolamine

T. Neumann, R. Span, J. Vrabec, 2021, International Journal of Thermophysics.

Evaporation from a free liquid surface

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

Vapor–liquid equilibrium measurements of the binary mixtures CO2 + acetone and CO2 + pentanones

J. Vrabec, Chieh-Ming Hsieh, 2015 .

Vapor − liquid equilibrium measurements of the binary mixtures CO 2 + acetone and CO 2 + pentanones

J. Vrabec, Chieh-Ming Hsieh, 2015 .

Vapor–Liquid Equilibria of CO2 + C1–C5 Alcohols from the Experiment and the COSMO-SAC Model

J. Vrabec, Chieh-Ming Hsieh, Thorsten Windmann, 2013 .

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

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

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.

An optimised molecular model for ammonia

H. Hasse, J. Vrabec, Bernhard Eckl, 2008, 0904.4618.

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

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

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..

Evaporation sampled by stationary molecular dynamics simulation.

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

Density and Thermodynamic Speed of Sound of Liquid Vinyl Chloride

J. Vrabec, E. Baumhögger, M. Javed, 2020, Journal of Chemical & Engineering Data.

Thermodynamic speed of sound of xenon

J. Vrabec, E. Baumhögger, M. Javed, 2020 .

Thermodynamic Properties of Dodecamethylpentasiloxane, Tetradecamethylhexasiloxane, and Decamethylcyclopentasiloxane

R. Span, J. Vrabec, M. Thol, 2019, Industrial & Engineering Chemistry Research.

Thermodynamic Speed of Sound Data for Liquid and Supercritical Alcohols

J. Vrabec, E. Baumhögger, M. Javed, 2019, Journal of Chemical & Engineering Data.

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

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

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

Roland Span, Jadran Vrabec, Gábor Rutkai, 2015 .

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 .

Thermodynamic models for vapor-liquid equilibria of nitrogen + oxygen + carbon dioxide at low temperatures

H. Hasse, J. Vrabec, R. Meyer-Pittroff, 2009, 0904.4795.

A Benchmark Open-Source Implementation of COSMO-SAC.

Jadran Vrabec, Cornelia Breitkopf, Ian H Bell, 2020, Journal of chemical theory and computation.

Fluid‐phase coexistence for the oxidation of CO2 expanded cyclohexane: Experiment, molecular simulation, and COSMO‐SAC

H. Hasse, J. Vrabec, Chieh-Ming Hsieh, 2013 .

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

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2012 .

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

Jadran Vrabec, Stefan Eckelsbach, Svetlana Miroshnichenko, 2015 .

Thermodynamic correlation of molecular simulation data

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

A set of molecular models for carbon monoxide and halogenated hydrocarbons

Hans Hasse, Jadran Vrabec, Jürgen Stoll, 2003 .

Comprehensive study of the vapour–liquid equilibria of the pure two-centre Lennard–Jones plus pointquadrupole fluid

H. Hasse, J. Vrabec, J. Vrabec, 2001, 0904.3413.

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

Roland Span, Jadran Vrabec, Johann Fischer, 1996 .

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

Daniel Staak, Jadran Vrabec, Thomas Grützner, 2013 .

Diffusion of methane in supercritical carbon dioxide across the Widom line

V. Shevtsova, A. Mialdun, J. Vrabec, 2019, Scientific Reports.

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 .

Composition dependent transport diffusion in non-ideal mixtures from spatially resolved nuclear magnetic resonance spectroscopy.

Y. M. Muñoz-Muñoz, J. Vrabec, J. Wist, 2018, Physical chemistry chemical physics : PCCP.

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.

Do ternary liquid mixtures exhibit negative main Fick diffusion coefficients?

A. Mialdun, V. Shevtsova, I. Ryzhkov, 2019, Physical chemistry chemical physics : PCCP.

Comparative study of the Grüneisen parameter for 28 pure fluids.

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

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.

Molecular models of unlike interactions in fluid mixtures

Hans Hasse, Jadran Vrabec, Jürgen Stoll, 2005 .

Simulation study of a rectifying bipolar ion channel: Detailed model versus reduced model

J. Vrabec, D. Gillespie, G. Rutkai, 2016, 1603.02440.

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

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

Multiscale Molecular Methods in Applied Chemistry

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

Henry’s law constants of methane, nitrogen, oxygen and carbon dioxide in ethanol from 273 to 498 K: Prediction from molecular simulation

H. Hasse, J. Vrabec, J. Vrabec, 2005, 0904.4793.

Development of models and methods for the molecular simulation of large systems and molecules

H. Hasse, M. Horsch, J. Vrabec, 2010, 1005.4202.

Development of Models for Large Molecules and Electrolytes in Solution for Process Engineering

H. Hasse, J. Vrabec, S. Deublein, 2010 .

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

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

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.

Droplet coalescence by molecular dynamics and phase-field modeling

K. Langenbach, J. Vrabec, Steffen Seckler, 2022, Physics of Fluids.

Thermophysical Properties of Dry and Humid Air by Molecular Simulation Including Dew Point Calculations with the Mollier Ensemble

M. Wendland, H. Hasse, J. Vrabec, 2009 .

The effect of alcohols as the third component on diffusion in mixtures of aromatics and ketones

V. Shevtsova, Y. Gaponenko, A. Mialdun, 2018, RSC advances.

Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling, and Riemannian thermodynamic geometry.

J. Vrabec, A. Köster, P. Mausbach, 2018, Physical review. E.

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

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

Unimolecular and Supramolecular Electronics II: Chemistry and Physics Meet at Metal-Molecule Interfaces

C. Hunter, M. Ratner, K. Houk, 2012 .

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.

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

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

Gas solubility of carbon dioxide and of oxygen in cyclohexanol by experiment and molecular simulation

H. Hasse, J. Vrabec, Thorsten Merker, 2012 .

Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.

H. Hasse, J. Vrabec, J. Vrabec, 2014, The Journal of chemical physics.

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

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

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..

Visual Verification and Analysis of Cluster Detection for Molecular Dynamics

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

Innovatives Supercomputing in Deutschland

J. Vrabec, Mártin, Martina Buchholz, 2009 .

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 .

Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method

H. Hasse, J. Vrabec, J. Vrabec, 2002, 0905.0612.

Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion

H. Hasse, J. Vrabec, J. Vrabec, 2002, 0904.4771.

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.

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.

Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior

J. Vrabec, Chieh-Ming Hsieh, Shiang‐Tai Lin, 2014 .

Unlike Lennard-Jones parameters for vapor-liquid equilibria

H. Hasse, J. Vrabec, J. Vrabec, 2007, 0904.4436.

On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids

H. Hasse, J. Vrabec, C. Engin, 2011 .

Vapor–Liquid–Liquid Equilibria of Nitrogen + Ethane by Molecular Simulation

J. Vrabec, Ivan Antolović, 2022, Industrial & Engineering Chemistry Research.

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 .

Equation of state for the Mie (λr,6) fluid with a repulsive exponent from 11 to 13.

J. Vrabec, M. Thol, R. Fingerhut, 2023, The Journal of chemical physics.

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

Roland Span, Jadran Vrabec, Gábor Rutkai, 2017 .

Communication: Fundamental equation of state correlation with hybrid data sets.

R. Span, J. Vrabec, G Rutkai, 2013, The Journal of chemical physics.

Sampling the Bulk Viscosity of Water with Molecular Dynamics Simulation in the Canonical Ensemble

P. Klein, J. Vrabec, G. Guevara-Carrion, 2022, The journal of physical chemistry. B.

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.

TweTriS: Twenty trillion-atom simulation

Michael M. Resch, Hans-Joachim Bungartz, Nikola Tchipev, 2019, Int. J. High Perform. Comput. Appl..

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.

Influence of molecular anisotropy and quadrupolar moment on evaporation

J. Vrabec, M. Heinen, Simon Homes, 2023, Physics of Fluids.

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.

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

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

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.

Prediction of ternary vapor–liquid equilibria for 33 systems by molecular simulation

H. Hasse, J. Vrabec, Y.-L. Huang, 2009, 0906.3170.

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

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

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

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

Grand canonical steady-state simulation of nucleation.

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

Burst design and signal processing for the speed of sound measurement of fluids with the pulse-echo technique.

Frithjof H. Dubberke, J. Vrabec, E. Baumhögger, 2015, The Review of scientific instruments.

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.

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

Hans Hasse, Jadran Vrabec, Thorsten Schnabel, 2008 .

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.

Phase equilibria of methane clathrate hydrate from grand canonical Monte Carlo simulations

A. Mohammadi, D. Ramjugernath, J. Vrabec, 2014 .

Description of HFO-1234yf with BACKONE equation of state

Jadran Vrabec, Johann Fischer, Gabriele Raabe, 2011 .

Proof of Concept for Fast Equation of State Development Using an Integrated Experimental–Computational Approach

J. Vrabec, Xiaoxian Yang, M. Richter, 2023, International Journal of Thermophysics.

Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water

J. Vrabec, A. Köster, M. Thol, 2018 .

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

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

Excess equimolar radius of liquid drops.

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

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

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

Numerical Discrimination of Thermodynamic Monte Carlo Simulations in All Eight Statistical Ensembles.

J. Vrabec, Isabel Nitzke, 2023, Journal of chemical theory and computation.

Phase equilibria of symmetric Lennard-Jones mixtures and a look at the transport properties near the upper critical solution temperature.

J. Vrabec, S. Stephan, J. Staubach, 2023, Physical chemistry chemical physics : PCCP.

Contact angle dependence on the fluid-wall dispersive energy.

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

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

Hans Hasse, Jadran Vrabec, Thorsten Merker, 2012 .

An optimised molecular model for ammonia

H. Hasse, J. Vrabec, Bernhard Eckl, 2008, 0904.4618.

591 TFLOPS Multi-trillion Particles Simulation on SuperMUC

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

EPR Spectroscopy: Applications in Chemistry and Biology

C. Hunter, B. Kirchner, S. Ley, 2012 .

Special Issue of Molecular Physics in Honour of Professor Johann Fischer

C. Vega, J. Vrabec, R. Lustig, 2017 .

THERMODYNAMIC SIMULATION AND EXPERIMENTAL VALDIATION OF A CASCADED TWO-STAGE ORGANIC RANKINE CYCLE

Jadran Vrabec, Klaus-Peter Priebe, Maximilian Roedder, 2015 .

Experimental setup of a cascaded two-stage organic Rankine cycle

Frithjof H. Dubberke, J. Vrabec, Matthias Linnemann, 2018 .

Thermal conductivity of solid paraffins and several n-docosane compounds with graphite

J. Vrabec, A. Paul, Elmar Baumhögger, 2023, Journal of Thermal Analysis and Calorimetry.

Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.

J. Vrabec, Hans Hasse, Steffen Reiser, 2014, The Journal of chemical physics.

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

J. Vrabec, Stefan Eckelsbach, 2015, Physical chemistry chemical physics : PCCP.

INVITED ARTICLE Thermodynamic correlation of molecular simulation data

J. Vrabec, R. Lustig, Gábor Rutkai, 2015 .

Molecular Modeling of Hydrogen Bonding Fluids

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

Henry’s Law Constant of Nitrogen, Oxygen, and Argon in Ternary Aqueous Alcoholic Solvent Mixtures

J. Vrabec, Abhigyan Malviya, 2020, Journal of Chemical & Engineering Data.

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

H. Hasse, J. Vrabec, G. Guevara-Carrion, 2012, Topics in current chemistry.

Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling, and Riemannian thermodynamic geometry.

J. Vrabec, A. Köster, P. Mausbach, 2018, Physical review. E.

Influence of unlike dispersion interactions in modeling methane clathrate hydrate

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

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

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

On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrates

A. Mohammadi, D. Ramjugernath, J. Vrabec, 2014 .

Phase equilibria and interface properties of hydrocarbon propellant-oxygen mixtures in the transcritical regime

J. Gross, M. Pfitzner, J. Vrabec, 2023, Physics of Fluids.

Molecular Dynamics Simulation of Nucleation in CO2

H. Hasse, K. Langenbach, M. Horsch, 2016 .

Comment on "The gas-liquid surface tension of argon: A reconciliation between experiment and simulation" [J. Chem. Phys. 140, 244710 (2014)].

H. Hasse, M. Horsch, J. Vrabec, 2015, The Journal of chemical physics.

Orthobaric Densities from Simulations of the Liquid Vapour Interface

J. Fischer, J. Vrabec, Amal Lotfi, 1990 .

Vapor-phase chemical equilibrium and combined chemical and vapor–liquid equilibrium for the ternary system ethylene + water + ethanol from reaction-ensemble and reactive Gibbs-ensemble molecular simulations

M. Llano-Restrepo, Y. M. Muñoz-Muñoz, J. Vrabec, 2015 .

Comparative study of the Grüneisen parameter for 28 pure fluids.

J. Vrabec, A. Köster, M. Thol, 2016, The Journal of chemical physics.

Research on the behavior of liquid fluids atop superhydrophobic gas-bubbled surfaces

Frithjof H. Dubberke, M. Horsch, J. Vrabec, 2010, 1010.4149.

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

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

Molecular model for formic acid adjusted to vapor–liquid equilibria

Hans Hasse, Jadran Vrabec, Santiago Lago, 2007 .

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

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

Investigating the real life energy consumption of refrigeration appliances in Germany: Are present policies sufficient?

R. Stamminger, J. Vrabec, A. Paul, 2021, Energy Policy.

Assessment of numerical optimization algorithms for the development of molecular models

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

Molecular Imprinting

K Mosbach, K. Mosbach, M. Drescher, 1994, Trends in biochemical sciences.