Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano

2021/04/01 / Marcelo Castellanos

Authors: Chakraborty, Shubhadip; Mulas, Giacomo; Rapacioli, Mathias; Joblin, Christine

Journal: JOURNAL OF MOLECULAR SPECTROSCOPY

Publication date: 2021/04/01

DOI: 10.1016/j.jms.2021.111466

EPMC: PMC7611198