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Eggimann, Becky L., Sun, Yangzesheng, DeJaco, Robert F., Singh, Ramanish, Ahsan, Muhammad, Josephson, Tyler R., Siepmann, J. Ilja (2020) Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database. Journal of Chemical & Engineering Data, 65 (3) 1330-1344 doi:10.1021/acs.jced.9b00756

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Reference TypeJournal (article/letter/editorial)
TitleAssessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database
JournalJournal of Chemical & Engineering Data
AuthorsEggimann, Becky L.Author
Sun, YangzeshengAuthor
DeJaco, Robert F.Author
Singh, RamanishAuthor
Ahsan, MuhammadAuthor
Josephson, Tyler R.Author
Siepmann, J. IljaAuthor
Year2020 (March 12)Volume65
Issue3
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jced.9b00756Search in ResearchGate
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Mindat Ref. ID14565549Long-form Identifiermindat:1:5:14565549:7
GUID0
Full ReferenceEggimann, Becky L., Sun, Yangzesheng, DeJaco, Robert F., Singh, Ramanish, Ahsan, Muhammad, Josephson, Tyler R., Siepmann, J. Ilja (2020) Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database. Journal of Chemical & Engineering Data, 65 (3) 1330-1344 doi:10.1021/acs.jced.9b00756
Plain TextEggimann, Becky L., Sun, Yangzesheng, DeJaco, Robert F., Singh, Ramanish, Ahsan, Muhammad, Josephson, Tyler R., Siepmann, J. Ilja (2020) Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database. Journal of Chemical & Engineering Data, 65 (3) 1330-1344 doi:10.1021/acs.jced.9b00756
In(2020, March) Journal of Chemical & Engineering Data Vol. 65 (3) American Chemical Society (ACS)

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Sun, Yangzesheng, DeJaco, Robert F., Siepmann, J. Ilja (2019) Deep neural network learning of complex binary sorption equilibria from molecular simulation data. Chemical Science, 10. 4377-4388 doi:10.1039/c8sc05340e
Eggimann, Becky L., Siepmann, J. Ilja (2020) Temperature effects on the spatial distribution of electrolyte mixtures at the aqueous liquid–vapor interface. Physical Chemistry Chemical Physics, 22 (19) 10792-10801 doi:10.1039/c9cp06729a
Eggimann, Becky L., Siepmann, J. Ilja (2008) Size Effects on the Solvation of Anions at the Aqueous Liquid−Vapor Interface. The Journal of Physical Chemistry C, 112 (1). 210-218 doi:10.1021/jp076054d
Josephson, Tyler R., Singh, Ramanish, Minkara, Mona S., Fetisov, Evgenii O., Siepmann, J. Ilja (2019) Partial molar properties from molecular simulation using multiple linear regression. Molecular Physics, 117. 3589-3602 doi:10.1080/00268976.2019.1648898
Fetisov, Evgenii O., Siepmann, J. Ilja (2014) Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field. Journal of Chemical & Engineering Data, 59 (10) 3301-3306 doi:10.1021/je500461s
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Kuo, I-F. Will, Mundy, Christopher J., Eggimann, Becky L., McGrath, Matthew J., Siepmann, J. Ilja, Chen, Bin, Vieceli, John, Tobias, Douglas J. (2006) Structure and Dynamics of the Aqueous Liquid−Vapor Interface:  A Comprehensive Particle-Based Simulation Study⊥. The Journal of Physical Chemistry B, 110 (8). 3738-3746 doi:10.1021/jp056330t
Chang, Chun-Kai, Siepmann, J. Ilja (2024) Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO–SAC Calculations. Journal of Chemical & Engineering Data, 69 (2) 509-525 doi:10.1021/acs.jced.3c00415
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Smit, Berend, Karaborni, Sami, Siepmann, J. Ilja (1995) Computer simulations of vapor–liquid phase equilibria ofn‐alkanes. The Journal of Chemical Physics, 102 (5). 2126-2140 doi:10.1063/1.469563
Siepmann, J. Ilja, Kofke, David A., Brennecke, Joan F. (2019) Editorial. Journal of Chemical & Engineering Data, 64 (9) 3671 doi:10.1021/acs.jced.9b00791
 
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