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Updated: Jul 29, 2025

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

5.7K

Comparison of different density functional theory methods for the calculation of vibrational circular dichroism

Jonathan Groß1, Jonas Kühlborn1, Stefan Pusch1

  • 1Department of Chemistry, Johannes Gutenberg University, Mainz, Germany.

Chirality
|May 25, 2023
PubMed

Keywords:
DFTVCDabsolute configuration determinationbasis setbenchmarkfunctionalsolvation

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