Related papers: Simulation study of a rectifying bipolar ion chann…
In the tunneling regime and at sufficiently low field amplitudes, the shape of orientation-dependent molecular ionization rate curves usually resembles the shape of the ionized orbital. As the ionizing field strength increases, the shape of…
We investigated a mechanism of rectification in di-block oligomer diode molecules that have recently been synthesized and showed a pronounced asymmetry in the measured I-V spectrum. The observed rectification effect is due to the resonant…
We have studied the dynamics of chloride and potassium ions in the interior of the OmpF porin under the influence of an external electric field. From the results of extensive all-atom molecular dynamics simulations of the system we computed…
We propose a new model-free segmentation method for idealizing ion channel recordings. This method is designed to deal with heterogeneity of measurement errors. This in particular applies to open channel noise which, in general, is…
One of the missing elements for realising an integrated optical circuit is a rectifying device playing the role of an optical diode. A proposal based on a pair of two-level atoms strongly coupled to a one-dimenisonal waveguide showed a…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
In this paper we find an analytical solution of the equilibrium ion distribution for a toroidal model of a ionic channel, using the Perfect Screening Theorem (PST). The ions are charged hard spheres, and are treated using a variational Mean…
We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…
The McMillan-Rowell tunneling inversion program, which extracts the electron-phonon spectral function $\alpha^2F(\Omega)$ and the Coulomb pseudopotential $\mu^*$ from experimental tunneling data, is generalized to include the lowest-order…
Ion transport through nanoscale channels and pores is pivotal to numerous natural processes and industrial applications. Experimental investigation of the kinetics and mechanisms of such processes is, however, hampered by the limited…
We develop a variant of $K$-matrix, which includes the effect of opposite parity fermions (OPF) mixing, and apply it for description of $\pi N$ partial waves $S_{11}$ and $P_{11}$. OPF-mixing leads to appearance of negative energy poles in…
We discuss studies of polarization in astrophysical masers with particular emphasis on the case where the Zeeman splitting is small compared to the Doppler profile, resulting in a blend of the transitions between magnetic substates. A…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
We present a modeling study of a nanopore-based transistor computed by a mean-field continuum theory (Poisson-Nernst-Planck, PNP) and a hybrid method including particle simulation (Local Equilibrium Monte Carlo, LEMC) that is able to take…
This article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner-Weyl correspondence to map nuclear…
Electrical current rectification is an interesting electronic feature, popularly known as a diode. Achieving a high rectification ratio in a molecular junction has been a long-standing goal in molecular electronics. The present work…
We review achievements made in recent years in the field of numerical modeling of ultra-relativistic projectiles propagation in oriented crystals, radiation emission and related phenomena. This topic is highly relevant to the problem of…
Electronic diodes, which enable the rectification of an electrical energy flux, have played a crucial role in the development of current microelectronics after the invention of semiconductor p-n junctions. Analogously, signal rectification…
An expression for the Dalitz plot of the semileptonic decay of a charged kaon, including radiative corrections to order O[\alpha \pi)(q/M_1)], where q is the four-momentum transfer and M_1 is the mass of the decaying kaon, is obtained.…
We provide a theoretical description of the optical orientation of a single Mn$^{2+}$ ion spin under quasi-resonant excitation demonstrated experimentally by Goryca et al. [Phys. Rev. Lett. 103, 087401 (2009)]. We build and analyze a…