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• W1968131774 startingPage "2668" @default.
• W1968131774 abstract "A computational study was carried out to examine the electronic and optical properties of the experimentally proposed ferrocene-based molecular diode that used 2,5-diethynylpyridine as a bridging unit. Density functional theory, time-dependent density functional theory, and constrained density functional theory were applied to investigate various aspects of the underlying electron transfer mechanism. The results not only advance our understanding of the experimental observations, but also demonstrate the usefulness of computational approaches for the design of new electronic materials." @default.
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• W1968131774 date "2010-04-13" @default.
• W1968131774 modified "2023-09-30" @default.
• W1968131774 title "Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge" @default.
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• W1968131774 doi "https://doi.org/10.3390/ma3042668" @default.
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