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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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How close are the Slater and Becke-Roussel potentials in solids?

Fabien Tran1, Peter Blaha, Karlheinz Schwarz

  • 1Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

Journal of Chemical Theory and Computation
|October 27, 2015
PubMed

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