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In the present paper, we study the uncertainties in modeling the collision of complex nuclei (heavy ions) resulting in capture of the nuclei into orbital motion. The effective interaction energy of the nuclei (effective potential) consists…
We propose a semi-empirical formula for the cross section of ionization by electron impact. The formula involves adjustable parameters which are determined by comparison with measured or numerically calculated cross sections. In the latter…
There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…
Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice…
Stripping cross sections in nitrogen have been calculated using the classical trajectory approximation and the Born approximation of quantum mechanics for the outer shell electrons of 3.2GeV I$^{-}$ and Cs$^{+}$ ions. A large difference in…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
We use a three-body Continuum Discretized Coupled Channel (CDCC) model to investigate Coulomb and nuclear effects in breakup and reaction cross sections. The breakup of the projectile is simulated by a finite number of square integrable…
Quantum Molecular Dynamics models (QMD) are Monte Carlo approaches targeted at the description of nucleon-ion and ion-ion collisions. We have developed a QMD code, which has been used for the simulation of the fast stage of ion-ion…
We have applied the Numerical Renormalization Group method to study a mesoscopic system consisting of two samples of metal separated by an insulating barrier, with nanometer dimensions, which allows the tunnelling of a single electron from…
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…
We investigate the ground-state properties of monolayer MoS$_2$ incorporating the Coulomb interaction together with a short-range intervalley interaction between charged particles between two valleys within the Hartree-Fock approximation.…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport. In this study, we propose a neural network (NN) model to predict the Born effective charges of…
We investigate heavy-ion multinucleon transfer reactions using the coupled-channels formalism. We first use the semi-classical approximation and show that a direct coupling between the entrance and the pair transfer channels improves a fit…
We have developed a theoretical method to study scattering processes of an incident electron through an N-electron quantum dot (QD) embedded in a two-dimensional (2D) semiconductor. The generalized Lippmann-Schwinger equations including the…
Energy integrated neutrino cross sections are integrals of nuclear responses weighted with kinematic prefactors. We decompose the prefactors into a limited set of functions of energy transfer and show the relevant integrals are the moments…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
The shapes of invariant differential cross section for charged particle production as function of transverse momentum measured in heavy-ion collisions are analyzed. The data measured at RHIC and LHC are treated as function of energy density…