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. 2017 Feb 20;8:14471. doi: 10.1038/ncomms14471

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Copyright © 2017, The Author(s)

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(a) For oxidation state, HOMO level of Aq is the closest to the HOMO levels of Guanine. Hole hops from the left Guanine (non-paired) to Aq, then to the right Guanine (paired with C) as indicated by the red arrows. Molecular orbital spatial distribution indicates the HOMO level mainly localized on Aq. (b) For reduction state, HOMO-1 level of H₂Aq is the closest to the HOMO levels of Guanine. Comparing with the oxidation state, the energy alignment between H₂Aq and Guanines is better. Molecular orbital spatial distribution also indicates the HOMO-1 level mainly localized on H₂Aq. The unit is eV for all the energy levels.