相关论文: Mixed-valence correlations in charge-transferring …
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
The color mixing of mesons propagating in a nucleus is studied with the help of a color-octet Pomeron partner present in the two-gluon model of the Pomeron. For a simple model with four meson-nucleon channels, color mixings are found to be…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Neutron diffraction experiments on TmTe at pressures up to 7 GPa are reported. The semiconductor-to-metal transition occurring at 2 GPa in this compound is accompanied by the appearance of strong ferromagnetic exchange interactions…
Coherent signal containing squeezed noise in a mixed state of radiation field is considered here as a non-Gaussian mixture of a coherent state density operator and a squeezed state density operator, as opposed to the usual well known…
The realization of electron vortex beams in the past decade has led to numerous proposed applications in fields from electron microscopy to control and manipulation of individual molecules. Yet despite the many unique characteristics and…
We study high-energy proton-nucleus collisions within the Colour Glass Condensate framework, and compute the probabilities of having a definite number of scatterings in the nucleus with a momentum transfer larger than a given cut. Various…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
The first three electronically excited states in the alkaline-earth-metal atoms magnesium, calcium, and strontium comprise the (nsnp) triplet P^o_J (J=0,1,2) fine-structure manifold. All three states are metastable and are of interest for…
The strongly interacting system created in ultrarelativistic nuclear collisions behaves almost as an ideal fluid with rich patterns of the velocity field exhibiting strong vortical structure. Vorticity of the fluid, via spin-orbit coupling,…
It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient…
We consider trasfer-ionization in collisions of fast (3.6 -- 11 MeV/u) protons, alpha-particles and lithium nuclei with helium atoms. There are just a few basic mechanisms contributing to this process which can be grouped into correlated…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
The ferroelectric polarization of perovskite oxides is much larger than implied by displacement of static ionic charges. We use an explicitly correlated scheme to investigate the phenomenon; charge transport is evaluated as a geometric…
We have applied a double decoupled localized level Anderson-Newns Hamiltonian to the analysis of surface effects upon the ionized fraction $\mathcal{R}_{+}$ of sputtered atoms from a metal surface. Electronic excitations, induced in the…
We have computed the cross sections of the mutual neutralization reaction between I$^{+}$ and I$^{-}$ for a collision energy varying from 0.001 eV to 50 eV. These cross sections were obtained using the adiabatic potential energy curves of…
We consider counterions in the presence of a single planar surface with a spatially inhomogeneous charge distribution using Monte-Carlo simulations and strong-coupling theory. For high surface charges, multivalent counterions, or pronounced…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…