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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 anharmonic calculations in solution: performance of various DFT approaches

Didier Begue1, Claude Pouchan

  • 1Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire, UMR 5624-Fédération de Recherche IPREM 2606, Université de Pau et des Pays de l'Adour, 64075 Pau Cedex, France. didier.begue@univ-pau.fr

Journal of Computational Chemistry
|March 6, 2007
PubMed

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