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    Computational analysis of energy pooling in organic molecular assemblies, A

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    LaCount_mines_0052N_10436.pdf
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    A computational analysis of ...
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    Author
    LaCount, Michael D.
    Advisor
    Lusk, Mark T.
    Date issued
    2014
    Date submitted
    2014
    Keywords
    singlet
    cooperative
    accretive
    exciton
    energy pooling
    up-conversion
    Photovoltaic power generation
    Energy transfer
    Light absorption
    Molecular structure
    Oligothiophenes
    
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    URI
    http://hdl.handle.net/11124/422
    Abstract
    Many-body Green's function and time dependent perturbation theory were used to develop a computational tool for estimating the rate of energy pooling in organic molecular assemblies. The methodology was applied to a previously synthesized system composed of oligothiophene donors with a hexabenzocoronene acceptor to quantify its viability for energy pooling. It was determined that this system is not a good candidate for energy pooling, and the analysis pinpointed exactly why this is so. The methodology was then applied as a design tool to identify properties of assemblies that would be needed in order to maximize the rate of energy pooling in comparison with competing processes.
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