Articles with "simulation vibronic" as a keyword



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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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Published in 2017 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.7b00236

Abstract: Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small-amplitude motions (SAM) treated as harmonic.… read more here.

Keywords: flexible systems; spectra flexible; simulation vibronic; simulation ... See more keywords