Chemical Physics, volume 505, pages 34-39
Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls
4
Joint Supercomputer Center of the Russian Academy of Sciences, Leninsky Prospect 32a, Moscow 119334, Russian Federation
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Publication type: Journal Article
Publication date: 2018-04-01
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Abstract Modeling electronic excitation of bacteriochlorophyll (BChl) molecules in light-harvesting (LH) antennae from photosynthetic centers presents a challenge for the quantum theory. We report on a quantum chemical study of the ring of 32 BChl molecules from the bacterial core complex LH1-RC. Diagonal and off-diagonal elements of the excitonic Hamiltonian matrices are estimated in quantum chemical calculations of relevant fragments using the TD-DFT and CIS approaches. The deviation of the computed excitation energy of this BChl system from the experimental data related to the Qy band maximum of this LH1-RC complex is about 0.2 eV. We demonstrate that corrections due to improvement in modeling of an individual BChl molecule and due to contributions from the protein environment are in the range of the obtained discrepancy between theory and experiment. Differences between results of the excitonic model and direct quantum chemical calculations of BChl aggregates fall in the same range.
Citations by journals
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
2 publications, 40%
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Chemical Physics Letters
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Chemical Physics Letters
1 publication, 20%
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
1 publication, 20%
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Citations by publishers
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American Chemical Society (ACS)
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American Chemical Society (ACS)
2 publications, 40%
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Elsevier
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Elsevier
1 publication, 20%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 20%
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Polyakov I. V. et al. Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls // Chemical Physics. 2018. Vol. 505. pp. 34-39.
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Polyakov I. V., Khrenova M. G., Moskovsky A. A., Shabanov B. M., Nemukhin A. Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls // Chemical Physics. 2018. Vol. 505. pp. 34-39.
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TY - JOUR
DO - 10.1016/j.chemphys.2018.03.009
UR - https://doi.org/10.1016%2Fj.chemphys.2018.03.009
TI - Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls
T2 - Chemical Physics
AU - Polyakov, Igor V.
AU - Khrenova, Maria G.
AU - Moskovsky, Alexander A
AU - Shabanov, Boris M
AU - Nemukhin, Alexander
PY - 2018
DA - 2018/04/01 00:00:00
PB - Elsevier
SP - 34-39
VL - 505
SN - 0301-0104
ER -
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@article{2018_Polyakov,
author = {Igor V. Polyakov and Maria G. Khrenova and Alexander A Moskovsky and Boris M Shabanov and Alexander Nemukhin},
title = {Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls},
journal = {Chemical Physics},
year = {2018},
volume = {505},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016%2Fj.chemphys.2018.03.009},
pages = {34--39},
doi = {10.1016/j.chemphys.2018.03.009}
}