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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
08:54

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

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

Masahiro Ehara1, Ryoichi Fukuda, Carlo Adamo

  • 1Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585, Japan; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto, 615-8520, Japan.

Journal of Computational Chemistry
|September 17, 2013
PubMed

Keywords:
charge-transferelectron correlationelectron densityexcited statessolvent effect

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