Труды сотрудников института физики

/ L. V. Begunovich, E. A. Kovaleva, M. M. Korshunov, V. F. Shabanov // J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст. 115454, DOI 10.1016/j.jphotochem.2023.115454. - Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023) . - ISSN 1010-6030. - ISSN 1873-2666
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.

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Держатели документа:
Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Begunovich, L. V.; Kovaleva, E. A.; Korshunov, M. M.; Коршунов, Максим Михайлович; Shabanov, V. F.; Шабанов, Василий Филиппович

/ E. A. Kovaleva, L. V. Begunovich, M. M. Korshunov // J. Photochem. Photobiol. A: Chem. - 2025. - Vol. 468. - Ст. 116489, DOI 10.1016/j.jphotochem.2025.116489. - Cited References: 41. - We thank V.F. Shabanov for useful discussions. This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru) . - ISSN 1010-6030. - ISSN 1873-2666
Аннотация: Optical absorption of B800 part of Rhodoblastus acidophilus light-harvesting complex 2 (LH2) and its constituent bacteriochlorophyll a molecule was studied using time-dependent density functional theory-based approaches. We proved the absence of any sizable effects originating from the interaction between adjacent molecules, thus optical features of B800 LH2 part should not be attributed to the structural organization of pigments. In addition, time-dependent procedure itself was found to be crucial for the correct description of bacteriochlorophyll a absorption spectrum.

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Держатели документа:
Federal Research Center Krasnoyarsk Science Center SB RAS, Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center Krasnoyarsk Science Center SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Begunovich, L. V.; Korshunov, M. M.; Коршунов, Максим Михайлович