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20032010
most citedAb initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices

68 citations · 68 across the 3 of their papers we have counts for

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Showing 2005 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2005

Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Young-Su Lee, Marco Buongiorno Nardelli, Nicola Marzari

We have combined large-scale, -point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and th…