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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

Alexander Witt1, Sergei D Ivanov, Motoyuki Shiga

  • 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.

The Journal of Chemical Physics
|May 27, 2009
PubMed

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