 | Sascha Mausenberger University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria sascha.mausenberger@univie.ac.at +43 1 4277 52754 ORCID: 0009-0003-8136-8770 |
| Publications |
Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations J. Chem. Theory Comput. 21, 8994–9008, (2025), DOI: 10.1021/acs.jctc.5c00878 S. Mausenberger, S. Polonius, S. Mai, L. González Machine Learning for Nonadiabatic Molecular Dynamics: Best Practices and Recent Progress Chem. Sci. 16, 17542-17567 , (2025), DOI: doi.org/10.1039/D5SC05579B 1. S. Mausenberger, C. Müller, A. Tkatchenko, P. Marquetand, L. González, J. Westermayr SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics Chem. Sci. 15, 15880-15890, (2024), DOI: 10.1039/D4SC04164J |