Page - 88 - in Charge Transport in DNA - Insights from Simulations
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ChargeTransport inMicrohydratedDNA
part. Thechangesof theelectricļ¬eldupondehydrationwere characterizedand its
componentswereshowntocompensate toa largeextent. Theelectronic couplings,
ionizationpotentials aswell as reorganization energies show rathermoderate dif-
ferences between the fully hydrated and themicrohydrated systems. Therefore, it
seems conceivable that the transport of electric charge in amicrosolvated complex
molecular system (e.g. molecular junctions) will exhibit similar characteristics as
that in the same system in bulk solution, as long as the structure of the closest
solvation shell is retained.
88
Charge Transport in DNA
Insights from Simulations
- Title
- Charge Transport in DNA
- Subtitle
- Insights from Simulations
- Author
- Mario Wolter
- Publisher
- KIT Scientific Publishing
- Date
- 2013
- Language
- English
- License
- CC BY-SA 3.0
- ISBN
- 978-3-7315-0082-7
- Size
- 17.0 x 24.0 cm
- Pages
- 156
- Keywords
- Charge Transport, Charge Transfer, DNA, Molecular Dynamics, Quantum Mechanics
- Categories
- Naturwissenschaften Chemie
Table of contents
- Zusammenfassung 1
- Summary 3
- 1 Introduction 5
- 2 TheoreticalBackground 11
- 3 SimulationSetup 39
- 4 DNAUnderExperimentalConditions 49
- 5 ChargeTransport inStretchedDNA 69
- 6 ChargeTransport inMicrohydratedDNA 79
- 7 AParametrizedModel toSimulateCT inDNA 89
- 8 Conclusion 105
- Appendix 111
- A DNAUnderExperimentalConditions 111
- B CTinMicrohydratedDNA 117
- List ofPublications 137