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Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

Niehaus, Thomas A., Hofbeck, T. and Yersin, Hartmut (2015) Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory? RSC Advances 5, p. 63318.

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Date of publication of this fulltext: 27 Jul 2015 09:03

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Other URL: http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra12962a#!divAbstract


Abstract

Light emitting organo-transition metal complexes have found widespread use in the past. The computational modelling of such compounds is often based on time-dependent density functional theory (TDDFT), which enjoys popularity due to its numerical efficiency and simple black-box character. It is well known, however, that TDDFT notoriously underestimates energies of charge-transfer excited states ...

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Item type:Article
Date:10 July 2015
Additional Information (public):Open Access Komponente aus der Allianzlizenz
Institutions:Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus
Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Hartmut Yersin
Identification Number:
ValueType
10.1039/C5RA12962ADOI
Dewey Decimal Classification:500 Science > 530 Physics
500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:32254
Owner only: item control page

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