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Updated: Mar 29, 2026

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

Published on: January 25, 2020

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Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores

Jan Andzelm1, Berend C Rinderspacher1, Adam Rawlett1

  • 1U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem 91904, Israel, and William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352.

Journal of Chemical Theory and Computation
|December 4, 2015
PubMed

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