AIP Conference Proceedings, volume 1648
Computer modeling of properties of complex molecular systems
Publication type: Proceedings Article
Publication date: 2015-03-12
Journal:
AIP Conference Proceedings
Quartile SCImago
— Quartile WOS
—
Impact factor: —
ISSN: 0094243X, 15517616
Abstract
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.
Metrics
Cite this
GOST |
RIS |
BibTex
Cite this
GOST
Copy
Kulkova E. Yu. et al. Computer modeling of properties of complex molecular systems // AIP Conference Proceedings. 2015. Vol. 1648.
GOST all authors (up to 50)
Copy
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.
Cite this
RIS
Copy
TY - CPAPER
DO - 10.1063/1.4912965
UR - https://doi.org/10.1063%2F1.4912965
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 00:00:00
PB - American Institute of Physics (AIP)
VL - 1648
SN - 0094-243X
SN - 1551-7616
ER -
Cite this
BibTex
Copy
@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 = {American Institute of Physics (AIP)}
}