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- W2053156772 abstract "We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus−Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment." @default.
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- W2053156772 date "2009-06-09" @default.
- W2053156772 modified "2023-10-17" @default.
- W2053156772 title "First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors" @default.
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- W2053156772 doi "https://doi.org/10.1021/jp900512s" @default.
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