First principles effective electronic couplings for hole transfer in natural and size-expanded DNA.

@article{Migliore2009FirstPE,
  title={First principles effective electronic couplings for hole transfer in natural and size-expanded DNA.},
  author={Agostino Migliore and Stefano Corni and Daniele Varsano and Michael L. Klein and Rosa di Felice},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 28},
  pages={
          9402-15
        }
}
Hole transfer processes between base pairs in natural DNA and size-expanded DNA (xDNA) are studied and compared, by means of an accurate first principles evaluation of the effective electronic couplings (also known as transfer integrals), in order to assess the effect of the base augmentation on the efficiency of charge transport through double-stranded DNA. According to our results, the size expansion increases the average electronic coupling, and thus the CT rate, with potential implications… CONTINUE READING
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