相关论文: Quasi-periodic and fractal polymers: Energy struct…
We study the energy structure and the transfer of an extra electron or hole along periodic polymers made of $N$ monomers, with a repetition unit made of $P$ monomers, using a Tight-Binding wire model, where a site is a monomer (e.g., in…
We study periodic, quasi-periodic (Thue-Morse, Fibonacci, Period Doubling, Rudin-Shapiro), fractal (Cantor, generalized Cantor), Kolakoski and random binary sequences using a tight-binding wire model, where a site is a monomer (e.g., in…
We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site…
We call {\it monomer} a B-DNA base-pair and examine, analytically and numerically, electron or hole oscillations in monomer- and dimer-polymers, i.e., periodic sequences with repetition unit made of one or two monomers. We employ a…
The transfer of electrons and holes along DNA dimers, trimers and polymers is described at the base-pair level, using the relevant on-site energies of the base-pairs and the hopping parameters between successive base-pairs. The temporal and…
We evaluate the phase-coherent transport of electrons along linear structures of varying length, which are made from two types of potential wells set in either a periodic or a Fibonacci quasi-periodic sequence. The array is described by a…
A systematic study of electron or hole transfer along DNA dimers, trimers and polymers is presented with a tight-binding approach at the base-pair level, using the relevant on-site energies of the base-pairs and the hopping parameters…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
We prove that the hierarchical fractal model recently proposed for describing the stretched polymers [A. N. Samukhin et al, Phys. Rev. Lett.{\bf 78}, 326(1997)] is equivalent to a one-dimensional chain with hierarchical aperiodic structure.…
Polymer translocation has long been a topic of interest in the field of biological physics given its relevance in both biological (protein and DNA/RNA translocation through nuclear and cell membranes) and technological processes (nanopore…
Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium.…
We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated…
By means of the concept of factorial moment the charge transfer rates in DNA segments with fractal structures are investigated. An analytical form for the electron transfer rate is obtained.
We investigate the charge transport in synthetic DNA polymers built up from single types of base pairs. In the context of a polaron-like model, for which an electronic tight-binding system and bond vibrations of the double helix are…
We study an intermediate quantum coherent-incoherent charge transport mechanism in metal-molecule-metal junctions using B\"uttiker's probe technique. This tool allows us to include incoherent effects in a controlled manner, and thus to…
We show that the semi-classical model of conduction breaks down if the mean free path of charge carriers is smaller than a typical extension of their wavefunction. This situation is realized for sufficiently slow charge carriers and leads…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure…
Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…
The dynamics of charge carriers close to the Mott transition is explored theoretically and experimentally in the quasi two-dimensional organic charge-transfer salt $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br$_x$Cl$_{1-x}$, with varying Br…