Kai Leonhard
Orcid: 0000-0001-6231-6957
According to our database1,
Kai Leonhard
authored at least 7 papers
between 2012 and 2023.
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Bibliography
2023
Physical pooling functions in graph neural networks for molecular property prediction.
Comput. Chem. Eng., April, 2023
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., January, 2023
2022
J. Chem. Inf. Model., 2022
2021
J. Chem. Inf. Model., 2021
CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry.
Comput. Chem. Eng., 2021
2018
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations.
J. Chem. Inf. Model., 2018
2012
What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?
J. Chem. Inf. Model., 2012