@inproceedings{f7d0fcc1d972469c8393e931591ce922,
title = "First principles dynamics of photoexcited DNA and RNA bases",
abstract = "The reaction dynamics of excited electronic states in nucleic acid bases is a key process in DNA photodamage. Recent ultrafast spectroscopy experiments have shown multi-component decays of excited uracil and thymine, tentatively assigned to nonadiabatic transitions involving multiple electronic states. Using both quantum chemistry and first principles quantum molecular dynamics methods we show that a true minimum on the bright S2 electronic state is responsible for the first step which occurs on a femtosecond timescale. Thus the observed femtosecond decay does not correspond to surface crossing as previously thought. We suggest that subsequent barrier crossing to the minimal energy S2/S1 conical intersection is responsible for the picosecond decay.",
keywords = "Ab initio molecular dynamics, DNA, Femtosecond, Internal conversion, Time-resolved photoelectron spectroscopy",
author = "Hudock, \{Hanneli R.\} and Levine, \{Benjamin G.\} and Thompson, \{Alexis L.\} and Martinez, \{Todd J.\}",
year = "2007",
doi = "10.1063/1.2836045",
language = "English",
isbn = "9780735404786",
series = "AIP Conference Proceedings",
number = "2",
pages = "219--222",
booktitle = "Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)",
edition = "2",
note = "International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",
}