ArticleThe Journal of chemical physics2009
Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pi-stacks.
Article in The Journal of chemical physics, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- An Orthogonal Electronic State View on Charge Delocalization and Transfer.The journal of physical chemistry. A · 2026Article
- Towards the description of charge transfer states in solubilised LHCII using subsystem DFT.Photosynthesis research · 2023Article
- 2'-Deoxy-2'-fluoro-arabinonucleic acid: a valid alternative to DNA for biotechnological applications using charge transport.Physical chemistry chemical physics : PCCP · 2019Article
- Can One Define the Conductance of Amino Acids?Biomolecules · 2019Article
- Article
- A single AT-GC exchange can modulate charge transfer-induced p53-DNA dissociation.Chemical communications (Cambridge, England) · 2018Article
- Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability.Physical chemistry chemical physics : PCCP · 2018Article
- Effects of G-Quadruplex Topology on Electronic Transfer Integrals.Nanomaterials (Basel, Switzerland) · 2016Article
- Defusing redox bombs?Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Charge transfer in dynamical biosystems, or the treachery of (static) images.Accounts of chemical research · 2015Review
- Long-range charge transport in single G-quadruplex DNA molecules.Nature nanotechnology · 2014Article
- Biochemistry and theory of proton-coupled electron transfer.Chemical reviews · 2014Review
- Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines.ACS nano · 2013Article
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Abstract
In this work I develop and apply a theoretical method for calculating effective electronic couplings (or transfer integrals) between redox sites involved in hole or electron transfer reactions. The resulting methodology is a refinement and a generalization of a recently developed approach for transfer integral evaluation. In fact, it holds for any overlap between the charge-localized states used to represent charge transfer (CT) processes in the two-state model. The presented theoretical and computational analyses show that the prototype approach is recovered for sufficiently small overlaps. The method does not involve any empirical parameter. It allows a complete multielectron description, therefore including electronic relaxation effects. Furthermore, its theoretical formulation holds at any value of the given reaction coordinate and yields a formula for the evaluation of the vertical excitation energy (i.e., the energy difference between the adiabatic ground and first-excited electronic states) that rests on the same physical quantities used in transfer integral calculation. In this paper the theoretical approach is applied to CT in B-DNA base dimers within the framework of Density Functional Theory (DFT), although it can be implemented in other computational schemes. The results of this work, as compared with previous Hartree-Fock (HF) and post-HF evaluations, support the applicability of the current implementation of the method to larger pi-stacked arrays, where post-HF approaches are computationally unfeasible.
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