Kai Leonhard

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2025 J jnl
Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start.
J. Chem. Inf. Model.
Yifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange, Niklas von der Aßen, André Bardow, Kai Leonhard
2025 J jnl
Multi-fidelity graph neural networks for predicting toluene/water partition coefficients.
J. Cheminformatics
Thomas Nevolianis, Jan G. Rittig, Alexander Mitsos, Kai Leonhard
2024 J jnl
Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening.
Comput. Chem. Eng.
Ville Tuppurainen, Lorenz Fleitmann, Jani Kangas, Kai Leonhard, Juha Tanskanen
2023 J jnl
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.
Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis
2023 J jnl
Physical pooling functions in graph neural networks for molecular property prediction.
Comput. Chem. Eng.
Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos
2022 J jnl
Efficient Reaction Space Exploration with ChemTraYzer-TAD.
J. Chem. Inf. Model.
Lukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai Leonhard
2022 J jnl
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction.
CoRR
Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos
2021 J jnl
CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry.
Comput. Chem. Eng.
Christoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai Leonhard
2021 J jnl
Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration.
J. Chem. Inf. Model.
Gabriel Rath, Wassja A. Kopp, Kai Leonhard
2018 J jnl
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations.
J. Chem. Inf. Model.
Malte Döntgen, Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
2012 J jnl
What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?
J. Chem. Inf. Model.
Manuel Hechinger, Kai Leonhard, Wolfgang Marquardt