Kai Leonhard

Orcid: 0000-0001-6231-6957

According to our database1, Kai Leonhard authored at least 9 papers between 2012 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening.
Comput. Chem. Eng., 2024

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

Software for "Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction".
Dataset, January, 2023

2022
Efficient Reaction Space Exploration with ChemTraYzer-TAD.
J. Chem. Inf. Model., 2022

2021
Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration.
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


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