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Understanding the language of molecules: Predicting pure component parameters for the PC-SAFT equation of state from SMILES

, , , , and . (2023)
DOI: 10.48550/ARXIV.2309.12404

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Philipp Hofer University of Stuttgart

From Compliance Risk to Business Model : Cloud Sovereignty as a Door Opener for the EU Market, and . Digital Product Management in the Era of Data Economy, Artificial Intelligence, and Ecosystems : First International Conference on Digital Product Management, ICDPM 2024, Gothenburg, Sweden, June 12, 2024, Proceedings, 528, Cham, Springer, (2024)

Philipp Miermeister

Modelling of kinematics and dynamics of the IPAnema 3 cable robot for simulative analysis, , , and . WGP Congress 2015 : progress in production engineering ; selected, peer reviewed papers from the 2015 WGP Congress, 794, page 419-426. Pfaffikon, Trans Tech Publ., (2015)
 

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Surfactant Modeling Using Classical Density Functional Theory and a Group Contribution PC-SAFT Approach, , and . Industrial & engineering chemistry research, 60 (19): 7111-7123 (2021)Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory, and . The journal of chemical physics, 148 (16): 164703 (2018)Predictive density gradient theory based on nonlocal density functional theory, and . Physical Review E, 98 (6): 063312 (2018)FeOs: An Open-Source Framework for Equations of State and Classical Density Functional Theory, , and . Industrial & Engineering Chemistry Research, 62 (12): 5347-5357 (2023)Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters, , and . International Journal of Thermophysics, 44 (12): 1--28 (2023)Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: Computational performance analysis using the example of adsorption in covalent-organic frameworks, , , , , and . Chemical engineering science, (2024)Surface tension of nanodroplets with density functional theory and PCP-SAFT. SimTech Statusseminar 2018, Bad Boll, (2018)Interfacial properties using classical density functional theory : curved interfaces and surfactants. Universität Stuttgart, Stuttgart, Dissertation, (2021)Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory, and . The Journal of Chemical Physics, (Apr 28, 2018)Equation of state and Helmholtz energy functional for fused heterosegmented hard chains, , and . Physical Review E, (Mar 7, 2022)