Computer modeling of properties of complex molecular systems

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 i...

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Bibliographic Details
Main Authors: Kulkova, E.Yu, Khrenova, M.G., Polyakov, I.V., Nemukhin, A.V., N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Kosygina 4, Moscow 119334
Format: Conference Proceeding
Language:English
Subjects:
Aggregates
CALCULATION METHODS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computation
DYES
MOLECULES
PHOTOSYNTHESIS
Photovoltaic cells
QUANTUM MECHANICS
Software
SOLAR CELLS
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4912965