Related papers: Dissociative electron attachment to the H2O molecu…
Currently, the study of systems confined within various materials, such as graphene and graphene oxide, for diverse applications such as water desalination, metal separation from water, battery cells, and high-efficiency capacitors, is very…
We report on the fragmentation of the water molecule by $1$ MeV H$^{+}$, He$^{+}$ and 650 keV N$^{+}$ ion impact. The fragment-ion energy spectra were measured by an electrostatic spectrometer at different observation angles. The obtained…
D$_2$ molecules, excited by linearly cross-polarized femtosecond extreme ultraviolet (XUV) and near-infrared (NIR) light pulses, reveal highly structured D$^+$ ion fragment momenta and angular distributions that originate from two different…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic…
The coupled-channel theory is a natural way of treating nonelastic channels, in particular those arising from collective excitations characterized by nuclear deformations. A proper treatment of such excitations is often essential to the…
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…
We study the dissociation of H$_2$$^+$ in uv laser pulses by solving the non-Born-Oppenheimer time-dependent Schr\"{o}dinger equation as a function of the photon energy $\omega$ of the pulse. Significant enhancements of the dissociation…
We have developed a new Hartree-Fock-Bogoliubov (HFB) code which has been specifically designed to study ground state properties of nuclei near the neutron and proton drip lines. The unique feature of our code is that it takes into account…
Different models for conserved two- and three-body electromagnetic currents are constructed from two- and three-nucleon interactions, using either meson-exchange mechanisms or minimal substitution in the momentum dependence of these…
Recently, tensor gauge fields and their coupling to fracton phases of matter have attracted more and more research interest, and a series of novel quantum phenomena arising from the coupling has been predicted. In this article, we propose a…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
Two overall neutral surfaces with positive and negative charged domains ("patches") have been shown in recent experiments to exhibit long-range attraction when immersed in an ionic solution. Motivated by the experiments, we calculate…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
In half-filled high Landau levels, two-dimensional electron systems possess collective phases which exhibit a strongly anisotropic resistivity tensor. A weak, but as yet unknown, rotational symmetry-breaking potential native to the host…
The ability of the Gogny forces of the D1 family to describe the nucleon-nucleus scattering is studied. To this end, we use an optical model potential built up using a semi-microscopic nuclear matter approach. The real and imaginary parts…