Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons
We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ classical mechanics methods (Amber and Gaff) with improved atomi...
Main Authors: | Kerkeni, B, Rigopoulou, D, Garcia-Bernete, I, Tew, D, Roche, P, Clary, D |
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Format: | Journal article |
Language: | English |
Published: |
Oxford University Press
2022
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