Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes
1
Facultés Universitaires Notre-Dame de la Paix Laboratoire de Chimie Théorique Appliquée, Groupe de Chimie-Physique Théorique et Structurale, , Rue de Bruxelles 61, B-5000 Namur, Belgium
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Publication type: Journal Article
Publication date: 2007-09-04
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
PubMed ID:
17824727
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The first n→π* transitions of 18 nitroso and 16 thiocarbonyl dyes have been computed by time-dependent density functional theory (TD-DFT) using pure as well as global and range-separated hybrid functionals. It turns out that the accuracy of all hybrids is relatively similar, i.e., the inclusion of a growing fraction of exact exchange does neither worsen nor improve significantly the raw TD-DFT estimations. However, after a simple linear regression, it appears that the range-separated hybrids provide a better accuracy than global hybrids.
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121
Total citations:
121
Citations from 2025:
3
(2.48%)
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GOST
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Jacquemin D. et al. Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes // Journal of Chemical Physics. 2007. Vol. 127. No. 9. p. 94102.
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Jacquemin D., Perpète E. A., Vydrov O. A., Scuseria G. E., Adamo C. Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes // Journal of Chemical Physics. 2007. Vol. 127. No. 9. p. 94102.
Cite this
RIS
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TY - JOUR
DO - 10.1063/1.2770700
UR - https://doi.org/10.1063/1.2770700
TI - Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes
T2 - Journal of Chemical Physics
AU - Jacquemin, Denis
AU - Perpète, Eric A.
AU - Vydrov, Oleg A.
AU - Scuseria, Gustavo E.
AU - Adamo, Carlo
PY - 2007
DA - 2007/09/04
PB - AIP Publishing
SP - 94102
IS - 9
VL - 127
PMID - 17824727
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2007_Jacquemin,
author = {Denis Jacquemin and Eric A. Perpète and Oleg A. Vydrov and Gustavo E. Scuseria and Carlo Adamo},
title = {Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes},
journal = {Journal of Chemical Physics},
year = {2007},
volume = {127},
publisher = {AIP Publishing},
month = {sep},
url = {https://doi.org/10.1063/1.2770700},
number = {9},
pages = {94102},
doi = {10.1063/1.2770700}
}
Cite this
MLA
Copy
Jacquemin, Denis, et al. “Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes.” Journal of Chemical Physics, vol. 127, no. 9, Sep. 2007, p. 94102. https://doi.org/10.1063/1.2770700.
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