Publications

Nico Domschke, Bruno Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, and Peter F Stadler. Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening. American Chemical Society (ACS), September 2024. [PUMA: Crossover Drug Graphs Molecular Operators Screening Virtual Xack Yaff] URL

Christoph Flamm, Stefan Müller, and Peter F. Stadler. Every atom-atom map can be explained by electron pushing diagrams. arXiv, 2023. [PUMA: 05C92 92E10 Biological Combinatorics FOS Mathematics Molecular Networks sciences yaff] URL

Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, and Julia Westermayr. SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics. Chem. Sci., (15)38:15880-15890, The Royal Society of Chemistry, 2024. [PUMA: SpaiNN dynamics equivariant excited-state imported message molecular nonadiabatic passing yaff] URL