BiophysicsbioRxivPreprint
IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning
Marvin Scherlo, Dominic Phillips, Ricarda Künne…·Till Rudack
The paper predicts high-accuracy vibrational spectra from molecular structures using simulations and evaluates methods for IR-based structure determination.
DOI 10.1101/2025.07.23.665767