Related papers: Excess Electron Localization in Solvated DNA Bases
Detailed comparisons are reported between laboratory observations of electron-scale dissipation layers near a reconnecting X-line and direct two-dimensional full-particle simulations. Many experimental features of the electron layers, such…
Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…
Here we compute the ion distribution produced by an electron beam when ion-clearing electrodes are installed. This ion density is established as an equilibrium between gas ionization and ion clearing. The transverse ion distributions are…
We present a self-contained theory for the mechanical response of DNA in single molecule experiments. Our model is based on a 1D continuum description of the DNA molecule and accounts both for its elasticity and for DNA-DNA electrostatic…
The electron localization in the dissociation of the asymmetric charged molecular ion HeH$^{2+}$ exposed to an intense few-cycle laser pulse is studied by solving numerically the 3D time-dependent Schr\"odinger equation. By varying the…
Selected theoretical developments in modeling of deposition of submicrometer size (submicron) particles on solid surfaces, with and without surface diffusion, of interest in colloid, polymer, and certain biological systems, are surveyed. We…
Elastic electromagnetic form factors of nucleons are investigated both for the time-like and the space-like momentums under the condition that the QCD constraints are satisfied asymptotically. The unsubtracted dispersion relation with the…
The twisting deformation of mechanically stretched DNA molecules is studied by a coarse grained Hamiltonian model incorporating the fundamental interactions that stabilize the double helix and accounting for the radial and angular base pair…
A solid-state nanopore can electrophoretically capture a DNA molecule and pull it through in a folded configuration. The resulting ionic current signal indicates where along its length the DNA was captured. A statistical study using an 8 nm…
We report on our theoretical investigations of the electronic states in a DNA molecule. We have used a two-leg charge ladder model where electron-electron interactions and the electron spin have been taken into account. The energy spectra…
The existence of Anderson localization, characterized by vanishing diffusion due to strong disorder, has been demonstrated in numerous ways. A systematic approach based on the Anderson quantum model of the Fermi gas in random lattices that…
We investigate the localization property of an electron in the disordered two-chain system (ladder model) with long-range correlation as a simple model for electronic property in DNA sequence. The chains are constructed by repetition of the…
The impacts of both exchange interaction and electron correlation, as well as their combined impact, on electron elastic scattering off a semifilled shell Mn(...$3d^{5}$$4s^{2}$, $^{6}S$) atom are theoretically studied in the electron…
Ultrafast electron delocalization induced by a fs laser pulse is a well-known process and is the initial step for important applications such as fragmentation of molecules or laser ablation in solids. It is well understood that an intense…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
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…
Within a simple elastic theory, we study the elongation versus force characteristics of a supercoiled DNA molecule at thermal equilibrium in the regime of small supercoiling. The partition function is mapped to the path integral…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
Understanding how the electronic excitation of DNA changes in response to different high-energy particles is central to advancing ion beam cancer therapy. While protons have been the predominant ion of choice in beam cancer therapy, heavier…