Publications

Samtsevych A, Song Y, van der Heide T, Aradi B, Hourahine B, Maurer RJ et al. DSKO: Dancing through DFTB Parametrization. Journal of Chemical Theory and Computation. 2026 May 12;22(9):4379–4393. Epub 2026 May 1. doi: 10.1021/acs.jctc.6c00121

Hertl N, Box CL, Maurer RJ. Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces. Faraday Discussions. 2026 Apr 22. Epub 2026 Apr 22. doi: 10.48550/arXiv.2511.15449, 10.1039/d5fd00116a

Hörmann L , Maurer RJ. Vibrational Energy Dissipation in Noncontact Single-Molecule Junctions Governed by Local Geometry and Electronic Structure. JACS Au. 2025 Oct 27;5(10):5027-5038. doi: 10.1021/jacsau.5c00931