The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
The calculations of excited-state properties with Time-Dependent Density Functional Theory
Abstract
In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT) has become a popular tool for computing the signatures of electronically excited states, and more specifically, the properties directly related to the optical (absorption and emission) spectra of molecules. We discuss the properties that can be obtained with widely available programs as well as how to account for the environmental effects (solvent and surfaces) and present recent applications in these fields. We next expose the transformation of the TD-DFT results into chemically intuitive parameters (colours as well as charge-transfer distances). Eventually, the non-specialised reader will find a series of advices and warnings necessary to perform her/his first TD-DFT calculations.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Self-citationDye-sensitized solar cells strike back
Muñoz-García, A. B., Benesperi, I., Boschloo, G., Concepcion, J. J., Delcamp, J. H., Gibson, E. A., Meyer, G. J., Pavone, M., Pettersson, H., Hagfeldt, A., et al. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01336f · Cited by 544
Baiardi, A., Bloino, J., & Barone, V. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400450k · Cited by 423
Dye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
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Metadata
- Authors
- Adamo, C., & Jacquemin, D.
- Venue
- Chem. Soc. Rev.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2013
- Volume
- 42
- Issue
- 3
- Pages
- 845-856
- ISSN
- 0306-0012 (ISSN-L)
- 1460-4744
- OpenAlex
- W2066053481
- Cited by
- 1,975
- References
- 3
- FWCI
- 3.23
- Type
- journal article
- Language
- en
- Open access
- closed
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