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Prominent nonequilibrium effects beyond the standard first-principles approach in nanoscale electronic devices

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Nanoscale Horiz., 2021, Accepted Manuscript
DOI: 10.1039/D1NH00293G, Communication
Zhuoling Jiang, Kah Meng Yam, Na Guo, Lei Shen, Lishu Zhang, Chun Zhang
The standard density functional theory (DFT) based first-principles approach has been widely used for modeling nanoscale electronic devices. A recent experiment, however, reported surprising transport properties of thiol-terminated silanes junctions...
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