Fast prediction of anharmonic vibrational spectra for complex organic molecules

Abstract Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable challenge. In this study, we propose an innovative approach for simulating vibrational spectra and attributing observed peaks to molecular motions, even when highly anharmonic, w...

पूर्ण विवरण

ग्रंथसूची विवरण
मुख्य लेखकों: Mattia Miotto, Lorenzo Monacelli
स्वरूप: लेख
भाषा:English
प्रकाशित: Nature Portfolio 2024-10-01
श्रृंखला:npj Computational Materials
ऑनलाइन पहुंच:https://doi.org/10.1038/s41524-024-01400-9