Related papers: Charge Transport in Dendrimer Melt using Multiscal…
Electrophoretic (EP) mobility reversal is commonly observed for strongly charged macromolecules in multivalent salt solutions. This curious effect takes place, e.g., when a charged polymer, such as DNA, adsorbs excess counterions so that…
Conventional kinesin is a homodimeric motor protein that unidirectionally transports organelles along filamentous microtubule (MT) by hydrolyzing ATP molecules. This study shows that the load modulations of ATP turnover and head diffusion…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
A newly identified magnetic phase called altermagnet is being actively studied because of its unprecedented spin-dependent phenomena. Among the candidate materials, CrSb has a particularly high ordering temperature and a large…
Charge carrier recombination is studied in operational organic solar cells made from the polymer:fullerene system PCDTBT:PC71BM (poly[N-9"-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] :…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
By applying measurements of the dielectric constants and relative length changes to the dimerized molecular conductor $\kappa$-(BEDT-TTF)$_2$Hg(SCN)$_2$Cl, we provide evidence for order-disorder type electronic ferroelectricity which is…
Various simulations of a GaN HEMT are used to study the behaviors of two different energy-transport models: the Fermi kinetics transport model and a hydrodynamics transport model as it is implemented in the device simulator Sentaurus from…
We present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset of semiempirical methods as well as the…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
Based on first-principles density functional calculations, a general approach for determining and analyzing the degree of spin polarization (P) in ferromagnets is presented. The approach employs the so-called tetrahedron method to evaluate…
This Letter uncovers five distinct charge transport modes and their transitions in dual-energy electron beam diodes. We via first-principle particle-in-cell (PIC) simulations establish that the specific mode (e.g., space charge…
It has been puzzling that the resistivity of high mobility two-dimensional(2D) carrier systems in semiconductors with low carrier density often exhibits a large increase followed by a decrease when the temperature ($T$) is raised above a…
We study the charge conductivity in one-dimensional prototype models of interacting particles, such as the Hubbard and the t-V spinless fermion model, when coupled to some external baths injecting and extracting particles at the boundaries.…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
We discuss the charge carrier dynamics of the heavy-fermion compound CeCoIn$_5$ in the metallic regime measured by means of quasi-optical THz spectroscopy. The transmittance of electromagnetic radiation through a CeCoIn$_5$ thin film on a…
Two models for energy and charge transport and storage in biomolecules are considered. A model based on the discrete nonlinear Schrodinger equation with long-range dispersive interactions (LRI's) between base pairs of DNA is offered for the…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…