Evaluation of polarizable continuum model for the prediction of vibrational frequencies of biomimetic molecules in solution

Computational and Theoretical Chemistry

Volumn 966, Issue 1-3, 2011, Pages 220-224

  Bouteiller, Yves ^a   Poully, Jean Christophe ^a,b   Grégoire, Gilles ^a  

^a UNIVERSITÉ PARIS 13   (France)

^b UNIVERSITÉ DE CAEN   (France)

Author keywords

Continuum solvent model; Density functional theory; IR spectroscopy

Indexed keywords

EID: 84962394040     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.03.004     Document Type: Article

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