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)

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)