Sonstige Projekte

Pasquier, Rémi, Graml, Maximilian und Wilhelm, Jan (2025) Gaussian Basis Sets for All-Electron Excited-State Calculations of Large Molecules. Journal of Chemical Theory and Computation 22 (1), S. 540-557.

Scherlo, Marvin, Phillips, Dominic, Künne, Ricarda, Ippoliti, Emiliano, Gerwert, Klaus, Kötting, Carsten, Carloni, Paolo, Mey, Antonia S. J. S. und Rudack, Till (2025) IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning. The Journal of Physical Chemistry B 129 (45), S. 11652-11665.