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том 1648
Computer modeling of properties of complex molecular systems
Тип публикации: Proceedings Article
Дата публикации: 2015-03-12
SJR: 0.153
CiteScore: 0.5
Impact factor: —
ISSN: 0094243X, 15517616
Краткое описание
Large molecular aggregates present important examples of strongly nonhomogeneous systems. We apply combined quantum mechanics / molecular mechanics approaches that assume treatment of a part of the system by quantum-based methods and the rest of the system with conventional force fields. Herein we illustrate these computational approaches by two different examples: (1) large-scale molecular systems mimicking natural photosynthetic centers, and (2) components of prospective solar cells containing titan dioxide and organic dye molecules. We demonstrate that modern computational tools are capable to predict structures and spectra of such complex molecular aggregates.
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Kulkova E. Yu. et al. Computer modeling of properties of complex molecular systems // AIP Conference Proceedings. 2015. Vol. 1648.
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Kulkova E. Yu., Khrenova M. G., Polyakov I. V., Nemukhin A. V. Computer modeling of properties of complex molecular systems // AIP Conference Proceedings. 2015. Vol. 1648.
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TY - CPAPER
DO - 10.1063/1.4912965
UR - https://doi.org/10.1063/1.4912965
TI - Computer modeling of properties of complex molecular systems
T2 - AIP Conference Proceedings
AU - Kulkova, E Yu
AU - Khrenova, M. G.
AU - Polyakov, I. V.
AU - Nemukhin, A. V.
PY - 2015
DA - 2015/03/12
PB - AIP Publishing
VL - 1648
SN - 0094-243X
SN - 1551-7616
ER -
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@inproceedings{2015_Kulkova,
author = {E Yu Kulkova and M. G. Khrenova and I. V. Polyakov and A. V. Nemukhin},
title = {Computer modeling of properties of complex molecular systems},
year = {2015},
volume = {1648},
month = {mar},
publisher = {AIP Publishing}
}