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- W2000263606 endingPage "4039" @default.
- W2000263606 startingPage "4039" @default.
- W2000263606 abstract "In this work, we approach the impact of dynamic and static disorder on DNA charge transfer from a theoretical and numerical perspective. Disordered or defect geometries are either realized via molecular dynamics simulations using a classical force field or by experimentally determined DNA bulge structures. We apply a chemically specific, atomically resolved extended Su-Schrieffer-Heeger model to compute the energy parameters relevant to DNA charge transfer. For both models studied here, the effective donor-acceptor couplings--and hence the charge transfer rates--significantly depend upon the geometry. Dynamic disorder leads to a correlation time in this quantity of the order of 30 fs, and the transfer rates universally exhibit a broad, yet well-defined, exponential distribution. For DNA bulges, the angle characterizing the defect controls the charge transfer efficiency. The results are discussed and extensively compared to experimental findings and other calculations." @default.
- W2000263606 created "2016-06-24" @default.
- W2000263606 creator A5007993158 @default.
- W2000263606 creator A5041753618 @default.
- W2000263606 creator A5044749894 @default.
- W2000263606 creator A5047628202 @default.
- W2000263606 date "2005-01-01" @default.
- W2000263606 modified "2023-10-16" @default.
- W2000263606 title "Static and dynamic aspects of DNA charge transfer: a theoretical perspective" @default.
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