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Physical Chemistry

Molecular dynamics

University of Texas at El Paso

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Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin Jan 2013

Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin

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The present research involves the study of donor-acceptor (D/A) dyad complexes from a charge transfer energy perspective. The aim is to provide insight and predictive understanding into the charge transfer processes of the molecular-level components in donor-acceptor based organic solar cells using computational methods to describe photochemical processes at the quantum mechanical level within the Density Functional Theory (DFT) approximation. Predictive understanding is anchored in reproducing experimental results, wherein the present work a perturbative excited-state DFT method is described in detail and shown to give Charge Transfer (CT) energies in excellent agreement with benchmark experimental data. With an accurate ...