Related papers: Electrons in Dry DNA from Density Functional Calcu…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Recent ultrafast experiments have implicated that intrachain base-stacking rather than base-pairing mediate the fate and transport of photoexcited species in DNA chains. Here use an $SU(2)\otimes SU(2)$ lattice model which incorporates both…
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.
The effect of substitution atoms on the energy spectrum and the electrical conductivity of graphene was investigated in a Lifshitz one-electron tight-binding model. It is established that the ordering of impurity atoms results in a gap in…
The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
Energy-transport equations for the transport of fermions in optical lattices are formally derived from a Boltzmann transport equation with a periodic lattice potential in the diffusive limit. The limit model possesses a formal gradient-flow…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
A theory is presented of the longitudinal dispersion of DNA under equilibrium confined in a nanochannel. Orientational fluctuations of the DNA chain build up to give rise to substantial fluctuations of the coil in the longitudinal direction…
A strict method is used to calculate the current-voltage characteristics of a double-stranded DNA. A more reliable model considering the electrostatic potential drop along an individual DNA molecular wire between the contacts is considered…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…
Here, we present theoretical analysis of electron transport in polyaniline based (PANi) nanofibers assuming the metalic state of the material. To build up this theory we treat conducting polymers as a special kind of granular metals, and we…
A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
In this work, we model the zero-bias conductance for the four different DNA strands that were used in conductance measurement experiment [A. K. Mahapatro, K. J. Jeong, G. U. Lee, and D. B. Janes, Nanotechnology 18, 195202 (2007)]. Our…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
Thermal conductivity of isolated single molecule DNA fragments is of importance for nanotechnology, but has not yet been measured experimentally. Theoretical estimates based on simplified (1D) models predict anomalously high thermal…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…