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We have used the program YAeHMOP (http://yaehmop.sourceforge.net/) to generate the tight-binding parameters used in this work. These parameters reproduce the states near the highest occupied and the lowest unoccupied molecular orbitals quite well compared to density-functional (DFT) calculations on the passivated nucleotide. In solution though, the nucleotides are charged. We have performed DFT calculations on charged nucleotides and found that the complex chemical environment with water molecules, counterions, and the gold electrodes passivates the charge on the nucleotides effectively. This finding allows us to use the same tight-binding parameters as in the passivated case. However, water only lowers the electrical current by a few percent on average, and its effect on the distributions is negligible. We will discuss these issues in more detail in a future publication.
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BTΔf)/R = 0.4 pA at room temperature. The effect of shot noise is comparable or less.
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These effects are also very important for charge transport in DNA along the longitudinal direction, see, for example
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