Experimental and DFT structural data for OPE3-Ph - Au molecular junctions
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https://zenodo.org/record/3975841
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资源简介：
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
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
创建时间：
2020-08-09
