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Original Articles

Activity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem Integration

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Pages 26-41 | Received 18 Mar 2010, Accepted 10 Jun 2010, Published online: 07 Dec 2011

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A. Rahbari, R. Hens, S. H. Jamali, M. Ramdin, D. Dubbeldam & T. J. H. Vlugt. (2019) Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems. Molecular Simulation 45:4-5, pages 336-350.
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Dinis O. Abranches, Edward J. Maginn & Yamil J. Colón. (2023) Activity coefficient acquisition with thermodynamics‐informed active learning for phase diagram construction. AIChE Journal 69:8.
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Johannes Ingenmey, Jan Blasius, Gwydyon Marchelli, Alexander Riegel & Barbara Kirchner. (2018) A Cluster Approach for Activity Coefficients: General Theory and Implementation. Journal of Chemical & Engineering Data 64:1, pages 255-261.
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Jörg Baz, Julia Gebhardt, Hamzeh Kraus, Daniel Markthaler & Niels Hansen. (2018) Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations. Chemie Ingenieur Technik 90:11, pages 1864-1875.
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Daniel Markthaler, Julia Gebhardt, Sven Jakobtorweihen & Niels Hansen. (2017) Molecular Simulations of Thermodynamic Properties for the System α -Cyclodextrin/Alcohol in Aqueous Solution . Chemie Ingenieur Technik 89:10, pages 1306-1314.
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Julien Collell & Guillaume Galliero. (2014) Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation. The Journal of Chemical Physics 140:19.
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Niels Hansen, Philippe H. Hünenberger & Wilfred F. van Gunsteren. (2013) Efficient Combination of Environment Change and Alchemical Perturbation within the Enveloping Distribution Sampling (EDS) Scheme: Twin-System EDS and Application to the Determination of Octanol–Water Partition Coefficients. Journal of Chemical Theory and Computation 9:3, pages 1334-1346.
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Sayee Prasaad Balaji, Sondre K. Schnell & Thijs J. H. Vlugt. (2013) Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method. Theoretical Chemistry Accounts 132:3.
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