Related papers: Long-Range Electron Transfer and Electronic Transp…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…
Electron transfer (ET) in molecular donor-acceptor dye systems is crucial for charge transport in organic semiconductors. Classically, ET rates should decrease with increasing donor-acceptor distance while the microscopic mechanism is more…
A new computational scheme to analyze electron transfer (ET) pathways in large biomolecules is presented with applications to ETs in bacterial photosynthetic reaction center. It consists of a linear combination of fragment molecular…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
This note discusses the relationship between a given intramolecular bridge assisted electron transfer rate and the corresponding zero bias molecular conduction of the same molecular species.
We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We study theoretically the noise-assisted quantum exciton (electron) transfer (ET) in bio-complexes consisting of a single-level electron donor and an acceptor which has a complicated internal structure, and is modeled by many electron…
The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…
We study the long-range electron and energy transfer mediated by a polaron on an $\alpha$-helix polypeptide chain coupled to donor and acceptor molecules at opposite ends of the chain. We show that for specific parameters of the system, an…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
If the factors controlling the decay in single-molecule electrical conductance G with molecular length L could be understood and controlled, then this would be a significant step forward in the design of high-conductance molecular wires.…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…