Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?-Reference-Cited by-同舟云学术

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Published:2023 Issue:6 Volume:14 Page:1491-1502
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Zobel J. Patrick¹,Kruse Ayla²³^ORCID,Baig Omar¹^ORCID,Lochbrunner Stefan²³^ORCID,Bokarev Sergey I.²⁴^ORCID,Kühn Oliver²^ORCID,González Leticia¹^ORCID,Bokareva Olga S.²⁵^ORCID

Affiliation:

1. Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 19, 1090 Vienna, Austria

2. Institute of Physics, University of Rostock, Albert-Einstein-Straße 23-24, 18059 Rostock, Germany

3. Department of Life, Light and Matter, University of Rostock, 18051 Rostock, Germany

4. Chemistry Department, Technical University of Munich, Lichtenbergstr. 4, Garching 85748, Germany

5. Institute of Physics, University of Kassel, Heinrich-Plett-Straße 40, 34132 Kassel, Germany

Abstract

Optimal tuning meets photodynamics: the influence of various tuning strategies for range-separated density functionals on the excited-state dynamics of an iron photosensitizer and its electronic states characters are investigated.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC05839A

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