9 results on '"Kai Leonhard"'
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2. Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening.
3. Efficient Reaction Space Exploration with ChemTraYzer-TAD.
4. Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration.
5. Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction.
6. Physical pooling functions in graph neural networks for molecular property prediction.
7. Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations.
8. CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry.
9. What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?
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