Theoretical Study of the Photophysical Properties of Small Substituted Aromatic Molecules with TD-DFT and CEO Methods

Projekt: Foschungsprojekt



Quantum chemical computation and simulation of the absorption and emission spectra of cyano-substituted benzenoid and heterocyclic compounds of thiophene and pyrrole derivatives.
Tatsächlicher Beginn/ -es Ende1/01/0630/06/08


  • 5 Poster
  • 1 (Altdaten) Vortrag oder Präsentation

Absorption Spectra Simulation for Small Donor-Acceptor Molecules using TD-DFT and DFT-B Molecular Dynamics

Kelterer, A-M., Lukes, V., Barbatti, M., Hofmann, O., Griesser, M., Stickler, B. & Lischka, H., 2007.

Publikation: KonferenzbeitragPoster

DFT Simulation of the Absorption Spectrum of Tetracyano-p-phenylenediamine in Gas Phase and Solution

Stickler, B., Kelterer, A-M., Hofmann, O., Lukes, V., Barbatti, M. & Lischka, H., 2007.

Publikation: KonferenzbeitragPoster

Molecular Dynamics Study of the Solvatochromism of Tetracyano-p-phenylenediamine Molecule

Solc, R., Lukes, V., Klein, E., Hofmann, O. & Kelterer, A-M., 26 Sep 2007.

Publikation: Konferenzbeitrag(Altdaten) Vortrag oder Präsentation