What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors? - Manuel Hechinger; Kai Leonhard; Wolfgang Marquardt (J. Chem. Inf. Model., 2012)

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations. - Malte Döntgen; Felix Schmalz; Wassja A. Kopp; Leif C. Kröger; Kai Leonhard (J. Chem. Inf. Model., 2018)

CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry. - Christoph Udo Gertig; Lorenz Fleitmann; Carl Hemprich; Janik Hense; André Bardow; Kai Leonhard (Comput. Chem. Eng., 2021)

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration. - Gabriel Rath; Wassja A. Kopp; Kai Leonhard (J. Chem. Inf. Model., 2021)

Efficient Reaction Space Exploration with ChemTraYzer-TAD. - Lukas Krep; Indu Sekhar Roy; Wassja A. Kopp; Felix Schmalz; Can Huang; Kai Leonhard (J. Chem. Inf. Model., 2022)

Software for "Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction". - Artur M. Schweidtmann; Jan G. Rittig; Jana M. Weber; Martin Grohe; Manuel Dahmen; Kai Leonhard; Alexander Mitsos (Zenodo, 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). - Lukas Raßpe-Lange; Alexander Hoffmann; Christoph Udo Gertig; Joshua Heck; Kai Leonhard; Sonja Herres-Pawlis (J. Comput. Chem., 2023)

Physical pooling functions in graph neural networks for molecular property prediction. - Artur M. Schweidtmann; Jan G. Rittig; Jana M. Weber; Martin Grohe; Manuel Dahmen; Kai Leonhard; Alexander Mitsos (Comput. Chem. Eng., 2023)

Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening. - Ville Tuppurainen; Lorenz Fleitmann; Jani Kangas; Kai Leonhard; Juha Tanskanen (Comput. Chem. Eng., 2024)

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start. - Yifan Wang; Lorenz Fleitmann; Lukas Raßpe-Lange; Niklas von der Aßen; André Bardow; Kai Leonhard (J. Chem. Inf. Model., 2025)

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients. - Thomas Nevolianis; Jan G. Rittig; Alexander Mitsos; Kai Leonhard (J. Cheminformatics, 2025)