Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions. - Marcos E. González Laffitte; Klaus Weinbauer; Tieu-Long Phan; Nora Beier; Nico Domschke; Christoph Flamm; Thomas Gatter; Daniel Merkle; Peter F. Stadler (Symmetry, 2024)

Crossover operators for molecular graphs with an application to virtual drug screening. - Nico Domschke; Bruno J. Schmidt; Thomas Gatter; Richard Golnik; Paul Eisenhuth; Fabian Liessmann; Jens Meiler; Peter F. Stadler (J. Cheminformatics, 2025)