Related papers: Transferable Potential Function for Flexible H$_2$…
Heavy ion double charge exchange reactions are described by sequential meson-exchange, corresponding to a double single charge exchange (DSCE) reaction mechanism. The theoretical formulation is discussed. The fully quantum mechanical…
Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to identify vibrationally-excited eigenstates which are…
Finite temperature effects in electromagnetic transitions in nuclei contribute to many aspects of nuclear structure and astrophysically relevant nuclear reactions. While electric dipole transitions have already been extensively studied, the…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
In this work, we study the effect of dipole-dipole interparticle interactions on the static thermodynamic and magnetic properties of an ensemble of immobilized monodisperse superparamagnetic nanoparticles. We assume that magnetic…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…
The space-time dynamics of rigid inhomogeneities (inclusions) free to move in a randomly fluctuating fluid bio-membrane is derived and numerically simulated as a function of the membrane shape changes. Both vertically placed (embedded)…
In this article, we derive a magnetic dipole model for two identical, electrically conducting, and permeable spheres that are exposed to an oscillating homogeneous magnetic field. Our model predicts both amplitude and phase of the induced…
Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…
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…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
The formal properties of the recently derived set of linearly independent invariant amplitudes for the electromagnetic production of a pseudoscalar particle from a spin-one particle have been further exploited. The crossing properties are…
We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster…
Within the framework of Skyrme energy-density functional theory, the nucleus-nucleus potential is calculated and potential energy surface is obtained with different effective forces for accurately estimating the formation cross sections of…
Multiconfiguration Dirac-Hartree-Fock electric quadrupole (E2) and magnetic dipole (M1) transition probabilities are reported for transitions between levels of 3d^5 in [Fe IV]. The accuracy of the ab initio energy levels and the agreement…
Numerical simulation is used to characterise double potential step chronoamperometry at a microband electrode for a simple redox process A + e- goes to B, under conditions of full support such that diffusion is the only active form of mass…
A set of interpolating functions of the type f(v)={(sin[v pi/2])/(v pi/2)}^n is analyzed in the context of the smoothed-particle hydrodynamics (SPH) technique. The behaviour of these kernels for several values of the parameter n has been…
The quantum description of a particle moving in a deformed potential is investigated. A pseudostate (PS) basis is used to represent the states of the composite system. This PS basis is obtained by diagonalizing the system Hamiltonian in a…
The collective excitation spectrum of two-dimensional (2D) antimonene is calculated beyond the low energy continuum approximation. The dynamical polarizability is computed using a 6-orbitals tight-binding model that properly accounts for…