Journal of Molecular Modeling, volume 23, issue 5, publication number 164
Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons
Publication type: Journal Article
Publication date: 2017-04-20
Journal:
Journal of Molecular Modeling
Quartile SCImago
Q3
Quartile WOS
Q3
Impact factor: 2.2
ISSN: 16102940, 09485023
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Theory and Mathematics
Abstract
The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that a reasonable agreement between the calculated and experimental fluorescence spectra is obtained when a combined procedure is used. In this combined procedure, the geometries of the exciplexes are optimized beforehand using the CIS method with an empirical dispersion correction, while the exciplex transition energies are calculated at the optimized geometries using the CIS(D) method or the TDDFT approach with double-hybrid B2PLYP and mPW2PLYP functionals.
Citations by journals
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RSC Advances
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RSC Advances
3 publications, 25%
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International Journal of Molecular Sciences
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1 publication, 8.33%
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1 publication, 8.33%
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1 publication, 8.33%
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1 publication, 8.33%
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1 publication, 8.33%
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High Energy Chemistry
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High Energy Chemistry
1 publication, 8.33%
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3
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Citations by publishers
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
5 publications, 41.67%
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Elsevier
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Elsevier
3 publications, 25%
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Wiley
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Wiley
1 publication, 8.33%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 8.33%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 8.33%
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Pleiades Publishing
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Pleiades Publishing
1 publication, 8.33%
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1
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5
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Safonov A. A. et al. Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons // Journal of Molecular Modeling. 2017. Vol. 23. No. 5. 164
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Safonov A. A., Bagaturyants A. A., Sazhnikov V. A. Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons // Journal of Molecular Modeling. 2017. Vol. 23. No. 5. 164
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TY - JOUR
DO - 10.1007/s00894-017-3341-9
UR - https://doi.org/10.1007%2Fs00894-017-3341-9
TI - Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons
T2 - Journal of Molecular Modeling
AU - Safonov, A A
AU - Bagaturyants, A A
AU - Sazhnikov, V A
PY - 2017
DA - 2017/04/20 00:00:00
PB - Springer Nature
IS - 5
VL - 23
SN - 1610-2940
SN - 0948-5023
ER -
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@article{2017_Safonov,
author = {A A Safonov and A A Bagaturyants and V A Sazhnikov},
title = {Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons},
journal = {Journal of Molecular Modeling},
year = {2017},
volume = {23},
publisher = {Springer Nature},
month = {apr},
url = {https://doi.org/10.1007%2Fs00894-017-3341-9},
number = {5},
doi = {10.1007/s00894-017-3341-9}
}