Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens
2
DEPARTMENT OF CHEMISTRY
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Hong Kong Branch of Chinese National Engineering
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4
Research Center for Tissue Restoration and Reconstruction
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Institute of Molecular Functional Materials
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State Key Laboratory of Molecular Nanoscience
Publication type: Journal Article
Publication date: 2020-07-14
scimago Q2
wos Q2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
32756708
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
We did a comprehensive investigation of 16 popular hybrid functionals in the transition energy simulation of time-dependent density functional theory (TD-DFT) calculations over a broad benchmark based on experimental results of aggregation-induced emission (AIE) luminogens built using a consistent methodology. The statistical difference in the performance of different hybrid functionals indicated that most popular hybrid functionals like B3LYP might not be suitable for AIEgens. Nevertheless, functionals with large HF fractions showed lower deviation. By further adjusting the HF fraction, two functionals, particularly for TD-DFT calculations of AIEgens, were reported for their high accuracy and low calculation cost.
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17
Total citations:
17
Citations from 2025:
3
(17.64%)
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GOST
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Gong J. et al. Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 32. pp. 18035-18039.
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Gong J., Lam J. W. Y., Wang D. Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 32. pp. 18035-18039.
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RIS
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TY - JOUR
DO - 10.1039/d0cp02704a
UR - https://xlink.rsc.org/?DOI=D0CP02704A
TI - Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens
T2 - Physical Chemistry Chemical Physics
AU - Gong, Junyi
AU - Lam, Jacky W. Y.
AU - Wang, Dong
PY - 2020
DA - 2020/07/14
PB - Royal Society of Chemistry (RSC)
SP - 18035-18039
IS - 32
VL - 22
PMID - 32756708
SN - 1463-9076
SN - 1463-9084
ER -
Cite this
BibTex (up to 50 authors)
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@article{2020_Gong,
author = {Junyi Gong and Jacky W. Y. Lam and Dong Wang},
title = {Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens},
journal = {Physical Chemistry Chemical Physics},
year = {2020},
volume = {22},
publisher = {Royal Society of Chemistry (RSC)},
month = {jul},
url = {https://xlink.rsc.org/?DOI=D0CP02704A},
number = {32},
pages = {18035--18039},
doi = {10.1039/d0cp02704a}
}
Cite this
MLA
Copy
Gong, Junyi, et al. “Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens.” Physical Chemistry Chemical Physics, vol. 22, no. 32, Jul. 2020, pp. 18035-18039. https://xlink.rsc.org/?DOI=D0CP02704A.
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