Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

The calculation of infrared spectra by molecular dynamics simulations based on the AMOEBA polarizable force field has recently been demonstrated [Semrouni et al., J. Chem. Theory Comput., 2014, 10, 3190]. While this approach allows access to temperature and anharmonicity effects, band assignment req...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (39), p.25968-25977
Hauptverfasser:	Thaunay, Florian, Dognon, Jean-Pierre, Ohanessian, Gilles, Clavaguéra, Carine
Format:	Artikel
Sprache:	eng
Schlagworte:	Amoeba Chemical Sciences Dipeptides - chemistry Frequency shift Infrared spectra Infrared spectroscopy Material chemistry Mathematical analysis Mathematical models Molecular Conformation Molecular dynamics Molecular Dynamics Simulation Reproduction Spectrophotometry, Infrared - methods Temperature
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