Dye chemistry with time-dependent density functional theory.
Publication type: Journal Article
Publication date: 2014-01-31
scimago Q2
wos Q2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
24548975
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
In this perspective, we present an overview of the determination of excited-state properties of "real-life" dyes, and notably of their optical absorption and emission spectra, performed during the last decade with time-dependent density functional theory (TD-DFT). We discuss the results obtained with both vertical and adiabatic (vibronic) approximations, choosing relevant examples for several series of dyes. These examples include reproducing absorption wavelengths of numerous families of coloured molecules, understanding the specific band shape of amino-anthraquinones, optimising the properties of dyes used in solar cells, mimicking the fluorescence wavelengths of fluorescent brighteners and BODIPY dyes, studying optically active biomolecules and photo-induced proton transfer, as well as improving the properties of photochromes.
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Metrics
359
Total citations:
359
Citations from 2025:
41
(11.42%)
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GOST
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Laurent A. D. et al. Dye chemistry with time-dependent density functional theory. // Physical Chemistry Chemical Physics. 2014. Vol. 16. No. 28. pp. 14334-14356.
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Laurent A. D., Adamo C., Jacquemin D. Dye chemistry with time-dependent density functional theory. // Physical Chemistry Chemical Physics. 2014. Vol. 16. No. 28. pp. 14334-14356.
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RIS
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TY - JOUR
DO - 10.1039/C3CP55336A
UR - https://doi.org/10.1039/C3CP55336A
TI - Dye chemistry with time-dependent density functional theory.
T2 - Physical Chemistry Chemical Physics
AU - Laurent, Adèle D
AU - Adamo, Carlo
AU - Jacquemin, Denis
PY - 2014
DA - 2014/01/31
PB - Royal Society of Chemistry (RSC)
SP - 14334-14356
IS - 28
VL - 16
PMID - 24548975
SN - 1463-9076
SN - 1463-9084
ER -
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BibTex (up to 50 authors)
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@article{2014_Laurent,
author = {Adèle D Laurent and Carlo Adamo and Denis Jacquemin},
title = {Dye chemistry with time-dependent density functional theory.},
journal = {Physical Chemistry Chemical Physics},
year = {2014},
volume = {16},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/C3CP55336A},
number = {28},
pages = {14334--14356},
doi = {10.1039/C3CP55336A}
}
Cite this
MLA
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Laurent, Adèle D., et al. “Dye chemistry with time-dependent density functional theory..” Physical Chemistry Chemical Physics, vol. 16, no. 28, Jan. 2014, pp. 14334-14356. https://doi.org/10.1039/C3CP55336A.
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