Computing Anharmonic Infrared Spectra of Polycyclic Aromatic Hydrocarbons Using Machine-Learning Molecular Dynamics

Fuente: arXiv
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Bibliographic Details
Main Authors: Mai, Xinghong, Wang, Zhao, Pan, Lijun, Schorghuber, Johannes, Kovacs, Peter, Carrete, Jesus, Madsen, Georg K. H.
Format: Preprint
Published: 2025
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