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Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challenge2023 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies
Thomas Nevolianis, Raja Ahmed, Arnim Hellweg, Michael Diedenhofen, Kai O. Leonhard
9citations -
Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening2024 Computers & Chemical Engineering article Engineering Process Optimization and Integration Open access
Ville Tuppurainen, Lorenz Fleitmann, Jani Kangas, Kai O. Leonhard, Juha Tanskanen
9citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 Fluid Phase Equilibria article Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
41citations -
COSMO-susCAMPD: Sustainable solvents from combining computer-aided molecular and process design with predictive life cycle assessment2021 Chemical Engineering Science article Environmental Science Chemistry and Chemical Engineering Open access
Lorenz Fleitmann, Johanna Kleinekorte, Kai O. Leonhard, André Bardow
32citations -
Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start2025 Journal of Chemical Information and Modeling article Engineering Process Optimization and Integration Open access
Yifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange, Niklas V. von der Assen, André Bardow, Kai O. Leonhard
0citations -
Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids2023 Computers & Chemical Engineering article Chemical Engineering Ionic liquids properties and applications Open access
Jan G. Rittig, Karim Ben Hicham, Artur M. Schweidtmann, Manuel Dahmen, Alexander Mitsos
86citations -
Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning2023 Energy & Fuels article Chemical Engineering Advanced Combustion Engine Technologies Open access
Lorenz Fleitmann, Philipp Ackermann, Johannes Schilling, Johanna Kleinekorte, Jan G. Rittig, Florian vom Lehn, +6 more
25citations -
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access
Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more
11citations -
Beyond Partition Coefficients: Model-Based Solvent Screening in Extractive-Reaction Processes Considering Fluid Dynamics and Mass Transfer Limitations2022 Industrial & Engineering Chemistry Research article Engineering Phase Equilibria and Thermodynamics
Daniel Matthias Roth, Philipp Dunkel, Jan Kampwerth, Andreas Jupke
3citations -
Graph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic Liquids2022 RWTH Publications (RWTH Aachen) article Chemical Engineering Ionic liquids properties and applications Open access
Jan G. Rittig, Karim Ben Hicham, Artur M. Schweidtmann, Manuel Dahmen, Alexander Mitsos
2citations
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