Related papers: Tight-binding parameters for charge transfer along…
While the thermodynamics of DNA hybridization is well understood, much less is known about the kinetics of this classic system. Filling this gap in our understanding has new urgency because DNA nanotechnology often depends critically on…
We propose a model for charge transfer mechanism in Y0.8(Ca)0.2Ba2Cu3O6+x to count hole doping of CuO2 planes and x dependence of critical transition temperature T_c. It is assumed the total number of doped holes in the planes is sum of…
We consider transport of heat and charge in holographic lattices which are phases of strongly coupled matter in which translations are broken explicitly. In these systems, we study a spontaneous density wave that breaks translations…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
The electrical conduction properties of G4-DNA are investigated using a hybrid approach, which combines electronic structure calculations, molecular dynamics (MD) simulations, and the formulation of an effective tight-binding model…
The strength of the spin-orbit interaction relevant to transport in a low dimensional structure depends critically on the relative geometrical arrangement of current carrying orbitals. Recent tight-binding orbital models for spin transport…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…
We study the electronic transport through short DNA chains with various sequences of base pairs between voltage-biased leads. The strong coupling of the charge carriers to local vibrations of the base pairs leads to the formation of…
We report on our study of the electronic properties of guanine traps in the DNA surrounded by adenines. We have shown that for a typical range of DNA parameters, formation of the bound state of two holes at the same guanine trap is possible…
The thermodynamical properties of heterogeneous DNA sequences are computed by path integral techniques applied to a nonlinear model Hamiltonian. The base pairs relative displacements are interpreted as time dependent paths whose amplitudes…
Charge transfer is considered in systems composed of a donor, an acceptor and bridge sites of (AT) nucleotide pairs. For a bridge consisting of 180 (AT) pairs, three cases are dealt with: a uniform case, when all the nucleotides in each…
Complementary strands in DNA double helix show temporary fluctuational openings which are essential to biological functions such as transcription and replication of the genetic information. Such large amplitude fluctuations, known as the…
In the limit of low adatom concentration, we obtain exact analytic expressions for the local and total density of states (LDOS, TDOS) for a tight-binding model of adatoms on graphene. The model is not limited to nearest-neighbor hopping but…
The protonic conductivity in the hydrogen bonded chains is investigated theoretically in the framework of the two-stage transport model. The strong interactions with optical phonon stretching mode are considered. We obtain the transition…
This paper introduces the use of cable dynamics models as a means to explore the mechanics of DNA on long-length scales. It is on these length scales that DNA forms twisted and curved three-dimensional shapes known as supercoils and loops.…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
In this work we investigate the electronic transport along model DNA molecules using an effective tight-binding approach that includes the backbone on site energies. The localization length and participation number are examined as a…
Density functional calculations are used to explain the charge transfer doping mechanism by which species physisorptively bonded to graphene can increase its free hole or electron density, without giving rise to defects, and thus maintain a…
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…
DNA supercoiling, the under or overwinding of DNA, is a key physical mechanism both participating to compaction of bacterial genomes and making genomic sequences adopt various structural forms. DNA supercoiling may lead to the formation of…