Excess Electron Localization in Solvated DNA Bases

Maeve Smyth, Jorge Kohanoff

Research output: Contribution to journalArticlepeer-review

62 Citations (Scopus)
256 Downloads (Pure)


We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.
Original languageEnglish
Article number238108
Pages (from-to)238108-1-238108-4
Number of pages4
JournalPhysical Review Letters
Issue number23
Publication statusPublished - 10 Jun 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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