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Kai Leonhard
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2020 – today
- 2024
- [j8]Ville Tuppurainen
, Lorenz Fleitmann
Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening. Comput. Chem. Eng. 191: 108835 (2024) - 2023
- [j7]Artur M. Schweidtmann
Physical pooling functions in graph neural networks for molecular property prediction. Comput. Chem. Eng. 172: 108202 (2023) - [j6]Lukas Raßpe-Lange, Alexander Hoffmann
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III). J. Comput. Chem. 44(3): 319-328 (2023) - [d1]Artur M. Schweidtmann
Software for "Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction". Zenodo, 2023 - 2022
- [j5]Lukas Krep
Efficient Reaction Space Exploration with ChemTraYzer-TAD. J. Chem. Inf. Model. 62(4): 890-902 (2022) - [i1]Artur M. Schweidtmann
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction. CoRR abs/2207.13779 (2022) - 2021
- [j4]Christoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich
CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry. Comput. Chem. Eng. 153: 107438 (2021) - [j3]Gabriel Rath
Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration. J. Chem. Inf. Model. 61(12): 5853-5870 (2021)
2010 – 2019
- 2018
- [j2]Malte Döntgen
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations. J. Chem. Inf. Model. 58(7): 1343-1355 (2018) - 2012
- [j1]Manuel Hechinger, Kai Leonhard
What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors? J. Chem. Inf. Model. 52(8): 1984-1993 (2012)
Coauthor Index
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