International Journal of Quantum Chemistry, volume 120, issue 2
Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment
Publication type: Journal Article
Publication date: 2019-10-14
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.2
ISSN: 00207608, 1097461X
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
Singlet and triplet spectra of phosphorescent organic light-emitting diode dopants such as bis(2-methyldibenzo[f,h]quinoxaline)(acetylacetonate)iridium(III) in inhomogeneous amorphous hosts are simulated by time-dependent density functional theory (TDDFT) using molecular dynamics and effective fragment potentials (EFPs). The EFPs of the host molecules N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine and 4,4′-bis(N-carbazolyl)-1,1′-biphenyl are constructed from small fragments. The procedure for breaking large molecules into fragments and constructing an EFP is presented. It is demonstrated that polarizable inhomogeneous environment affects the position, intensity, and width of the spectral bands and, therefore, should be taken into account in accurate simulations of spectral bands.
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Journal of Physical Chemistry C
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Journal of Physical Chemistry C
1 publication, 100%
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Citations by publishers
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 100%
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Dubinets N. O. et al. Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment // International Journal of Quantum Chemistry. 2019. Vol. 120. No. 2.
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Dubinets N. O., Freidzon A. Y., Bagatur'yants A. A. Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment // International Journal of Quantum Chemistry. 2019. Vol. 120. No. 2.
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TY - JOUR
DO - 10.1002/qua.26071
UR - https://doi.org/10.1002%2Fqua.26071
TI - Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment
T2 - International Journal of Quantum Chemistry
AU - Dubinets, Nikita O
AU - Freidzon, Alexandra Ya.
AU - Bagatur'yants, A. A.
PY - 2019
DA - 2019/10/14 00:00:00
PB - Wiley
IS - 2
VL - 120
SN - 0020-7608
SN - 1097-461X
ER -
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@article{2019_Dubinets,
author = {Nikita O Dubinets and Alexandra Ya. Freidzon and A. A. Bagatur'yants},
title = {Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment},
journal = {International Journal of Quantum Chemistry},
year = {2019},
volume = {120},
publisher = {Wiley},
month = {oct},
url = {https://doi.org/10.1002%2Fqua.26071},
number = {2},
doi = {10.1002/qua.26071}
}
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