By Yuri A. Berlin, Igor V. Kurnikov, David Beratan (auth.), G.B. Schuster (eds.)

Y.A. Berlin, I.V. Kurnikow, D. Beratan, M.A. Ratner, A.L. Burin: DNA Electron move techniques: a few Theoretical Notions.- N. Rösch, A.A. Voityuk: Quantum Chemical Calculation of Donor-Acceptor Coupling for cost move in DNA.- E. Conwell: Polarons and delivery in DNA.- Z. Cai, M.D. Sevilla: reports of extra Electron and gap move in DNA at Low Temperatures.- V. Shafirovich, N.E. Geacintov: Proton-Coupled Electron-Transfer Reactions at a Distance in DNA Duplexes.- H.H. Thorp: Electrocatalytic DNA Oxidation.- D. Porath, G. Cuniberti, R. di Felice: cost shipping in DNA-Based Devices.

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Ing energies. Both models with vibronic interaction limited to intramolecular DNA interactions and models that take the vibronic coupling as arising from solvation forces predict similar hole delocalization lengths. 2 Composite Hopping-Injection-Tunneling Models The predicted strong increase of reorganization energy and rapid decrease of superexchange couplings (HDA) with distance in DNA seem to eliminate the possibility of single-step long-distance ET in DNA. For intermediate distances (more than about three base pairs) motion likely has a significant hopping component.

Risser SM, Beratan DN, Meade TJ (1993) J Am Chem Soc 115:2508 14. Priyadarshy S, Risser SM, Beratan DN (1996) J Phys Chem 100:17678 15. Beratan DN, Priyadarshy S, Risser SM (1997) Chem Biol 4:3 16. Priyadarshy S, Risser SM, Beratan DN (1998) JBIC 3:196 17. Brun AH, Harriman AJ (1994) J Am Chem Soc 116:10383 18. Meade TJ, Kayyem JF (1995) Angew Chem Int Ed 34:352 19. Jortner J, Bixon M, Voityuk AA, Rosch N (2002) J Phys Chem A 106:7599 20. Voityuk AA, Michel-Beyerle ME, Rösch N (2001) Chem Phys Lett 342:231 21.

Abbreviations and Symbols A, C, G, T z A AM1 AO au B3LYP Nucleobases adenine, cytosine, guanine, and thymine, respectively. , G in the duplex GGG corresponds to the (GC) Watson–Crick pair 7-Deazaadenine Austin Model 1 Atomic orbital Atomic units Hybrid Becke-3-parameter exchange and Lee–Yang–Parr correlation approximation Quantum Chemical Calculation of Donor–Acceptor Coupling for Charge Transfer in DNA CNDO CSOV CT DC DFT EA ET FC FCD z G GMH HF HOMO INDO IP MD MNDO MNDO/d MO NDDO NDDO-G NDDO-HT PM3 QM/MD SCF SFCD WCP a b d kda Vda Hda Sda D m1, m2 m12 b, bel l, li, ls Complete neglect of differential overlap Constrained space orbital variation (analysis) Charge transfer Divide-and-conquer (strategy) Density functional theory Electron affinity Electron transfer Thermally weighted Franck–Condon factor Fragment charge difference (method) 7-Deazaguanine Generalized Mulliken–Hush (method) Hartree–Fock (method) Highest occupied molecular orbital Intermediate neglect of differential overlap (method) Ionization potential Molecular dynamics Modified neglect of differential overlap (method) MNDO method, parameterization with d orbitals Molecular orbital Neglect of diatomic differential overlap (method) Special parameterization of the NDDO method Parameterization of the NDDO method for hole transfer in DNA Parameterized Model 3 Hybrid quantum mechanics/molecular dynamics (method) Self-consistent field (method) Simplified fragment charge difference (method) Watson–Crick pair Acceptor Bridge Donor Rate constant for charge transfer between donor and acceptor Effective coupling between donor and acceptor states Matrix element of Hamiltonian between diabatic donor and acceptor states Overlap integrals between donor and acceptor states Energy gap between adiabatic states Dipole moments of the ground state and the first excited states, respectively Transition dipole moment Decay parameter of the rate constant, decay parameter due to electronic contributions, respectively Reorganization energy, internal and solvent contributions, respectively 39 40 6–31G* 6–311++G** Notker Rösch · Alexander A.

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