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The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Open access
Stein, Tamar, Kronik, Leeor, Baer, Roi·2009·Journal of the American Chemical Society

Abstract

We show how charge transfer excitations at molecular complexes can be calculated quantitatively using time-dependent density functional theory. Predictive power is obtained from range-separated hybrid functionals using nonempirical tuning of the range-splitting parameter. Excellent performance of this approach is obtained for a series of complexes composed of various aromatic donors and the tetracyanoethylene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.

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Metadata

Authors
Stein, T., Kronik, L., & Baer, R.
Venue
Journal of the American Chemical Society
Published
2009-02-11
Volume
131
Issue
8
Pages
2818-2820
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
OpenAlex
W2017629110
Cited by
870
References
36
FWCI
24.16
Type
journal article
Language
en
Open access
hybrid

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