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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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Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces

Xuefei Xu1, Samer Gozem2, Massimo Olivucci2,3

  • 1†Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.

The Journal of Physical Chemistry Letters
|August 19, 2015
PubMed

Keywords:
SF2 methodbroken symmetryconical intersectionelectronically excited statesmultireference configuration interactiontime-dependent density functional theory

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