Related papers: Benchmarking ionization potentials from the simple…
This paper proposes physical-based, reduced-order electrochemical models that are much faster than the electrochemical pseudo 2D (P2D) model, while providing high accuracy even under the challenging conditions of high C-rate and strong…
We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
A correlation between the angle of multiple scattering and the ionization energy loss for relativistic electrons in an amorphous medium is computed by solving the combined transport equation. The correlation is found to be the most…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
We present an entanglement concentration protocol for electrons based on their spins and their charges. The combination of an electronic polarizing beam splitter and a charge detector functions as a parity check device for two electrons,…
The column density distribution of trapped OH$^-$ ions in a 22-pole ion trap is measured for different trap parameters. The density is obtained from position-dependent photodetachment rate measurements. Overall, agreement is found with the…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…
We investigate the role of nuclear motion and strong-field-induced electronic couplings during the double ionization of deuterated water using momentum-resolved coincidence spectroscopy. By examining the three-body dicationic dissociation…
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
Accurate QED evaluations of the one- and two-photon interelectron interaction for low lying two- and three-electron configurations for ions with nuclear charge numbers $60\le Z \le 93$ are performed. The three-photon interaction is also…
Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
The intermediate state dependence of photoelectron circular dichroism (PECD) in resonance-enhanced multi-photon ionization of fenchone in the gas phase is experimentally studied. By scanning the excitation wavelength from 359 to 431 nm we…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
The Time Projection Chamber (TPC) is an ideal candidate to finely study the charged particle ionization in a gaseous medium. Large volumes TPCs can be read out with a suitable number of channels offering a complete 3D reconstruction of an…
Intense, ultrashort pulses of 800 nm laser light (12 fs, $\sim$4 optical cycles) of peak intensity 5$\times$10$^{14}$ W cm$^{-2}$ have been used to irradiate gas-phase Xe$_n$ clusters ($n$=500-25,000) so as to induce multiple ionization and…