Efficient Prediction of Coherent Long-Distance Charge Transport in DNA

Since its discovery, the ability of singly ionized DNA to provide long-range hole transport (HT) has attracted considerable interest. Apart from the biochemical implications connected with the oxidative damage of nucleic acids, long-range HT makes DNA a potentially well-suited material for nanoelectronics, either by exploiting its self-assembling properties or by using it as the active component in nanocircuits hopefully leading to biocompatible and biodegradable devices. Herein, we propose a multistep mechanism, in which transient and enduring electronic resonances induce charge transport and solvent relaxation stabilizes the hole transfer products leading to results in excellent agreement with experimental data from different groups.