| 2013 | [Deublein, 2013] S. Deublein, P. Metzler, J. Vrabec and H. Hasse: Automated Development of Force Fields for the Calculation of Thermodynamic Properties: Acetonitrile as a Case Study, Molecular Simulation 39, 2, 109-118 (2013), 10.1080/08927022.2012.705434. |
| 2012 | [Deublein, 2012 A] S. Deublein, S. Reiser, J. Vrabec and H. Hasse: A Set of Molecular Models for Alkaline-Earth Cations in Aqueous Solution, Journal of Physical Chemistry B 116, 18, 5448-5457 (2012), 10.1021/jp3013514. |
| 2007 | [Eckl, 2007] B. Eckl, Y.-L. Huang, J. Vrabec and H. Hasse: Vapor Pressure of R227ea + Ethanol at 343.13 K by Molecular Simulation, Fluid Phase Equilibria 260, 2, 177-182 (2007), 10.1016/j.fluid.2007.05.011. |
| 2008 | [Eckl, 2008 A] B. Eckl, J. Vrabec and H. Hasse: On the Application of Force Fields for Predicting a Wide Variety of Properties: Ethylene Oxide as an Example, Fluid Phase Equilibria 274, 1-2, (2008), 10.1016/j.fluid.2008.02.002. |
| 2008 | [Eckl, 2008 B] B. Eckl, J. Vrabec and H. Hasse: An Optimised Molecular Model for Ammonia, Molecular Physics 106, 8, 1039-1046 (2008), 10.1080/00268970802112137. |
| 2008 | [Eckl, 2008 C] B. Eckl, J. Vrabec and H. Hasse: Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data, The Journal of Physical Chemistry B 112, 40, 12710-12721 (2008), 10.1021/jp803341h. |
| 2016 | [Guevara-Carrion, 2016] G. Guevara-Carrion, T. Janzen, Y. M. Muñoz-Muñoz and J. Vrabec: Mutual Diffusion of Binary Liquid Mixtures Containing Methanol, Ethanol, Acetone, Benzene, Cyclohexane, Toluene, and Carbon Tetrachloride, The Journal of Chemical Physics 144, 12, 124501 (2016), 10.1063/1.4943395. |
| 2012 | [Huang, 2012] Y.-L. Huang, T. Merker, M. Heilig, H. Hasse and J. Vrabec: Molecular Modeling and Simulation of Vapor-Liquid Equilibria of Ethylene Oxide, Ethylene Glycol, and Water as Well as Their Binary Mixtures, Ind. Eng. Chem. Res. 51, 21, 7428-7440 (2012), 10.1021/ie300248z. |
| 2011 | [Huang, 2011] Y.-L. Huang, M. Heilig, J.Vrabec and H. Hasse: Vapor-Liquid Equilibria of Hydrogen Chloride, Phosgene, Benzene, Chlorobenzene, Ortho-Dichlorobenzene, and Toluene by Molecular Simulation, AIChE Journal 57, 4, 1043-1060 (2011), 10.1002/aic.12329. |
| 2012 | [Köster, 2012] A. Köster, P. Nandi, T. Windmann, D. Ramjugernath and J. Vrabec: Vapor-Liquid Equilibria of Ethylene (C2H4) + Decafluorobutane (C4F10) at 268-298 K from Experiment, Molecular Simulation and the Peng-Robinson Equation of State, Fluid Phase Equilibria 336, 104-112 (2012), 10.1016/j.fluid.2012.08.023. |
| 2010 | [Merker, 2010] T. Merker, C. Engin, J. Vrabec and H. Hasse: Molecular Model for Carbon Dioxide Optimized to Vapor-Liquid Equilibria, The Journal of Chemical Physics 132, 23, 234512 (2010), 10.1063/1.3434530. |
| 2009 | [Merker, 2009] T. Merker, G. Guevara-Carrion, J. Vrabec and H. Hasse: Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols, In W. E. Nagel and D. B. Kröner and M. M. Resch: High Performance Computing in Science and Engineering '08 529-541 (2009), 10.1007/978-3-540-88303-6_37. |
| 2012 | [Merker, 2012] T. Merker, J. Vrabec and H. Hasse: Molecular Simulation Study on the Solubility of Carbon Dioxide in Mixtures of Cyclohexane + Cyclohexanone, Fluid Phase Equilibria 315, 77-83 (2012), 10.1016/j.fluid.2011.11.003. |
| 2015 | [Muñoz-Muñoz, 2015] Y. M. Muñoz-Muñoz, G. Guevara-Carrion, M. Llano-Restrepo and J. Vrabec: Lennard-Jones Force Field Parameters for Cyclic Alkanes from Cyclopropane to Cyclohexane, Fluid Phase Equilibria 404, 150-160 (2015), 10.1016/j.fluid.2015.06.033. |
| 2014 | [Reiser, 2014] S. Reiser, S. Deubein, J. Vrabec and H. Hasse: Molecular Dispersion Energy Parameters for Alkali and Halide Ions in Aqueous Solution, The Journal of Chemical Physics 140, 4, 44504 (2014), 10.1063/1.4858392. |
| 2007 | [Schnabel, 2007 B] T. Schnabel, M. Cortada, J. Vrabec, S. Lago and H. Hasse: Molecular Model for Formic Acid Adjusted to Vapor-Liquid Equilibria, Chemical Physics Letters 435, 4-6, 268-272 (2007), 10.1016/j.cplett.2006.12.091. |
| 2007 | [Schnabel, 2007 A] T. Schnabel, A. Srivastava, J. Vrabec and H. Hasse: Hydrogen Bonding of Methanol in Supercritical CO2: Comparison between 1H NMR Spectroscopic Data and Molecular Simulation Results, The Journal of Physical Chemistry B 111, 33, 9871-9878 (2007), 10.1021/jp0720338. |
| 2008 | [Schnabel, 2008] T. Schnabel, J. Vrabec and H. Hasse: Molecular Simulation Study of Hydrogen Bonding Mixtures and New Molecular Models for Mono- and Dimethylamine, Fluid Phase Equilibria 263, 2, 144-159 (2008), 10.1016/j.fluid.2007.10.003. |
| 2005 | [Schnabel, 2005] T. Schnabel, J. Vrabec and H. Hasse: Henry’s Law Constants of Methane, Nitrogen, Oxygen and Carbon Dioxide in Ethanol from 273 to 498 K: Prediction from Molecular Simulation, Fluid Phase Equilibria 233, 2, 134-143 (2005), 10.1016/j.fluid.2005.04.016. |
| 2003 | [Stoll, 2003] J. Stoll, J. Vrabec and H. Hasse: A Set of Molecular Models for Carbon Monoxide and Halogenated Hydrocarbons, The Journal of Chemical Physics 119, 21, 11396 (2003), 10.1063/1.1623475. |
| 2001 | [Vrabec, 2001] J. Vrabec, J. Stoll and H. Hasse: A Set of Molecular Models for Symmetric Quadrupolar Fluids, The Journal of Physical Chemistry B 105, 48, 12126-12133 (2001), 10.1021/jp012542o. |
| 2012 | [Elts, 2012] E. Elts, T. Windmann, D. Staak and J. Vrabec: Fluid Phase Behavior from Molecular Simulation: Hydrazine, Monomethylhydrazine, Dimethylhydrazine and Binary Mixtures Containing these Compounds, Fluid Phase Equilibria 322, 323, 79-91 (2012), 10.1016/j.fluid.2012.03.008. |
| 2013 | [Miroshnichenko, 2013] S. Miroshnichenko, T. Grützner, D. Staak and J. Vrabec: Molecular Simulation of the Vapor-Liquid Phase Behavior of Cyanides and Their Binary Mixtures, Fluid Phase Equilibria 354, 286-297 (2013), 10.1016/j.fluid.2013.06.039. |
| 2006 | [Vrabec, 2006] J. Vrabec, G. K. Kedia, G. Fuchs and H. Hasse: Comprehensive Study of the Vapour-Liquid Coexistence of the Truncated and Shifted Lennard-Jones Fluid Including Planar and Spherical Interface Properties, Molecular Physics 104, 9, 1509-1527 (2006), 10.1080/00268970600556774. |
| 2013 | [Windmann, 2013] T. Windmann, M. Linnemann and J. Vrabec: Fluid Phase Behavior of Nitrogen + Acetone and Oxygen + Acetone by Molecular Simulation, Experiment and the Peng-Robinson Equation of State, Journal of Chemical & Engineering Data 59, 1, 28-38 (2013), 10.1021/je400691f. |
| 2007 | [Schnabel, 2007 C] T. Schnabel, J. Vrabec and H. Hasse: Unlike Lennard-Jones Parameters for Vapor-Liquid Equilibria, Journal of Molecular Liquids 135, 1-3, 170-178 (2007), 10.1016/j.molliq.2006.12.024. |
| 2011 | [Engin, 2011] C. Engin, T. Merker, J. Vrabec and H. Hasse: Flexible or Rigid Molecular Models? A Study on Vapour-Liquid Equilibrium Properties of Ammonia, Molecular Physics 109, 4, 619-624 (2011), 10.1080/00268976.2010.542894. |
| 2017 | [Kohns, 2017] M. Kohns, S. Werth, M. Horsch, E. von Harbou and H. Hasse: Molecular Simulation Study of the CO2-N2O Analogy, Fluid Phase Equilibria 442, Supplement C, 44-52 (2017), 10.1016/j.fluid.2017.03.007. |
| 2017 | [Muñoz-Muñoz, 2017] Y. M. Muñoz-Muñoz, C.-M. Hsieh and J. Vrabec: Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms, The Journal of Physical Chemistry B 121, 21, 5374-5384 (2017), 10.1021/acs.jpcb.7b02494. |
| 2016 | [Stöbener, 2016] K. Stöbener, P. Klein, M. Horsch, K. Küfer and H. Hasse: Parametrization of Two-Center Lennard-Jones plus Point-Quadrupole Force Field Models by Multicriteria Optimization, Fluid Phase Equilibria 411, Supplement C, 33-42 (2016), 10.1016/j.fluid.2015.11.028. |
| 2016 | [Thol, 2016 A] M. Thol, G. Rutkai, A. Köster, F. H. Dubberke, T. Windmann, R. Span and J. Vrabec: Thermodynamic Properties of Octamethylcyclotetrasiloxane, Journal of Chemical & Engineering Data 61, 7, 2580-2595 (2016), 10.1021/acs.jced.6b00261. |
| 2016 | [Thol, 2016 B] M. Thol, F. H. Dubberke, G. Rutkai, T. Windmann, A. Köster, R. Span and J. Vrabec: Fundamental Equation of State Correlation for Hexamethyldisiloxane Based on Experimental and Molecular Simulation Data, Fluid Phase Equilibria 418, 133-151 (2016), 10.1016/j.fluid.2015.09.047. |
| 2018 | [Köster, 2018] A. Köster, M. Thol and J. Vrabec: Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water, Journal of Chemical & Engineering Data 63, 2, 305-320 (2018), 10.1021/acs.jced.7b00706. |
| 2018 | [Muñoz-Muñoz, 2018] Y. M. Muñoz-Muñoz, G. Guevara-Carrion and J. Vrabec: Molecular Insight into the Liquid Propan-2-ol + Water Mixture, The Journal of Physical Chemistry B 122, 37, 8718-8729 (2018), 10.1021/acs.jpcb.8b05610. |
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| 2019 | [Stephan, 2019] S. Stephan, M. T. Horsch, J. Vrabec and H. Hasse: MolMod - an Open Access Database of Force Fields for Molecular Simulations of Fluids, Molecular Simulation 45, 10, 806-814 (2019), 10.1080/08927022.2019.1601191. |
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| 1953 | [Corey, 1953] R. B. Corey and L. Pauling: Molecular Models of Amino Acids, Peptides, and Proteins, Review of Scientific Instruments 24, 8, 621-627 (1953), 10.1063/1.1770803. |
| 2020 | [Kulkarni, 2020] A. Kulkarni, E. J. Garcia, A. Damone, M. Schappals, S. Stephan, M. Kohns and H. Hasse: A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn), Journal of Chemical Theory and Computation (2020), 10.1021/acs.jctc.9b01106. |