Experimental and DFT structural data for OPE3-Ph - Au molecular junctions
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Experimental crystal structures (CIF), plane wave DFT relaxed structures (Quantum ESPRESSO) and DFTB transport geometries (CIF, GEN) for OPE3-Ph - Au molecular junctions. Data for article: "Electronic Conductance and Thermopower of Single-molecule<br> Junctions of Oligo(phenyleneethynylene) Derivatives" by Hervé Dekkiche, Andrea Gemma, Fatemeh Tabatabatai, Andrei S. Batsanov, Thomas Niehaus, Bernd Gotsmann, and Martin R. Bryce to appear in Nanoscale
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2020-08-07
