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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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Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to

Pouya Partovi-Azar1, Thomas D Kühne2,3

  • 1Department of Chemistry, Dynamics of Condensed Matter, Warburger Str. 100, Paderborn, D-33098, Germany.

Journal of Computational Chemistry
|September 25, 2015
PubMed

Keywords:
ab initio molecular dynamicsinfrared spectroscopymaximally localized Wannier functionsraman spectroscopy

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