Kai Leonhard

Publication Activity (10 Years)

Years Active: 2012-2024
Publications (10 Years): 8

Top Topics

Molecular Dynamics

Protein Function Prediction

Artificial Neural Networks To Predict

Top Venues

J. Chem. Inf. Model.

Comput. Chem. Eng.

J. Comput. Chem.

Publications

Ville Tuppurainen, Lorenz Fleitmann, Jani Kangas, Kai Leonhard, Juha Tanskanen
Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening. Comput. Chem. Eng. 191 (2024)
Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos
Physical pooling functions in graph neural networks for molecular property prediction. Comput. Chem. Eng. 172 (2023)
Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis
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) (2023)
Lukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai Leonhard
Efficient Reaction Space Exploration with ChemTraYzer-TAD. J. Chem. Inf. Model. 62 (4) (2022)
Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction. CoRR (2022)
Christoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai Leonhard
CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry. Comput. Chem. Eng. 153 (2021)
Gabriel Rath, Wassja A. Kopp, Kai Leonhard
Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration. J. Chem. Inf. Model. 61 (12) (2021)
Malte Döntgen, Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations. J. Chem. Inf. Model. 58 (7) (2018)
Manuel Hechinger, Kai Leonhard, Wolfgang Marquardt
What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors? J. Chem. Inf. Model. 52 (8) (2012)