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 accessAbstract
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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Cites
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Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Progress in Time-Dependent Density-Functional Theory
Casida, M. E., & Huix-Rotllant, M. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032511-143803 · Cited by 937
Wang, R., Zhang, C., Li, Q., Zhang, Z., Wang, X., & Xiao, M. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.0c04890 · Cited by 474
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
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Metadata
- Authors
- Stein, T., Kronik, L., & Baer, R.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- 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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- Stein, T., Kronik, L., & Baer, R. (2009). Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory. Journal of the American Chemical Society. https://doi.org/10.1021/ja8087482
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