相关论文: Work functions, ionization potentials, and in-betw…

We develop the first theoretical model for the analytical description of ion concentration polarization (ICP)-based electrokinetic molecular concentration, which had not been possible due to the extraordinary complexity of the system. We…

The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…

A physical model based on a Monte-Carlo approach is proposed to calculate the ionization dynam- ics of warm dense matters (WDM) within particle-in-cell simulations, and where the impact (col- lision) ionization (CI), electron-ion…

Long-range interactions are essential determinants of chemical system behaviour across diverse environments. We present a foundation framework that integrates explicit polarizable long-range physics with an equivariant graph neural network…

A simple model of a trapped ion cloud cooled by collisions in a buffer gas in a Paul trap is presented. It is based on the customary decomposition of the ion motion in micro- and macro- (or secular) motions and a statistical treatment of…

What is meant by continuum lowering and ionization potential depression (IPD) in a Coulomb system depends upon precisely what question is being asked. It is shown that equilibrium (equation-of-state) phenomena and non-equilibrium dynamical…

In concentrated solutions of NaClO4 and Na2SO4, the quantum yield for free electron generated by detachment from photoexcited anions (such as I-, OH-, ClO^4-, and [SO3]^2-) linearly decreases by 6-12% per 1 M ionic strength. In 9 M sodium…

The IP-theorem of the Kohn-Sham (KS) density functional theory (DFT) states that the energy of the highest occupied molecular orbital (HOMO) $\epsilon_{HOMO}$ equals the negative of the first ionization potential (IP), thus ascribing a…

Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…

We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…

In this paper we give an application of Dalgarno-Lewis method, the latter not usually taught in quantum mechanics courses. This is very unfortunate since this method allows to bypass the sum over states appearing in the usual perturbation…

The interaction of intense extreme ultraviolet (XUV) laser pulses ($\lambda=32\rm\,nm$, $I=10^{11-14}$\,W/cm$^2$) with small rare-gas clusters (Ar$_{147}$) is studied by quasi-classical molecular dynamics simulations. Our analysis supports…

We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…

The narrowing of electron and ion wave packets in the process of photoionization is investigated, with the electron-ion recoil fully taken into account. Packet localization of this type is directly related to entanglement in the joint…

Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…

This work theoretically addresses the trapping an ionized atom with a single valence electron by means of lasers, analyzing qualitatively and quantitatively the consequences of the net charge of the particle. In our model, the coupling…

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…

Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…

We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…

Ionization-parameter mapping (IPM) is a powerful technique for tracing the optical depth of Lyman continuum radiation from massive stars. Using narrow-band line-ratio maps, we examine trends in radiative feedback from ordinary HII regions…