Related papers: Molecular Dynamics Study of Polarization Effects o…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
We investigate few-photon ionization of lithium atoms prepared in the polarized 2$p$($m_\ell=\!+1$) state when subjected to femtosecond light pulses with left- or right-handed circular polarization at wavelengths between 665 nm and 920 nm.…
Protein-protein interactions (PPI) differ when measured in test tubes and cells due to the complexity of the intracellular environment. Free amino acids (AAs) and their derivatives constitute a significant fraction of the intracellular…
We report on the first results of the POLAMI program, a simultaneous 3.5 and 1.3mm full-Stokes-polarisation monitoring of a sample of 36 of the brightest active galactic nuclei in the northern sky with the IRAM 30m Telescope. Through a…
Beams of polar molecules can be focused using an array of electrostatic lenses in alternating gradient (AG) configuration. They can also be accelerated or decelerated by applying an appropriate high voltage switching sequence to the lenses.…
Context: The scattering polarization of the infrared (IR) triplet of neutral oxygen (O\,\textsc{i}) near 777\,nm provides a powerful diagnostic of solar atmospheric conditions. However, interpreting such polarization requires a rigorous…
We develop the recently proposed analytical R-matrix (ARM) method to encompass strong field ionisation by circularly polarised fields, for atoms with arbitrary binding potentials. Through ARM, the effect of the potential can now be included…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed, including ionic and electronic degrees of freedom.…
Millimeter-band polarimetry offers a powerful probe of AGN jets, accessing regions less affected by opacity and Faraday rotation than at longer radio wavelengths. As part of the POLAMI program, we have conducted 14 years of 1 mm and 3 mm…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are…
We employed ab-initio molecular dynamics to directly simulate the effects of Ag alloying ($\sim5%$ Ag concentration) on the phase change properties of Ge$_{2}$Sb$_{2}$Te$_{5}$. The short range order is preserved, whereas a slight…
A three-dimensional semiclassical model is used to study double ionization of Ar when driven by a near-infrared and near-single-cycle laser pulse for intensities ranging from 0.85$\times$10$^{14}$ W/cm$^{2}$ to 5$\times$10$^{14}$…
A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular…
To study acoustic wave propagation and the corresponding energy deposition in partially ionized plasmas, we use a two-fluid computational model that treats neutrals and charged particles (electrons and ions) as two separate fluids. This…
Quasi-chemical theory is utilized to analyze the roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl$^-$, Br$^-$, and I$^-$. Excellent agreement with…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
The global transition to hydrogen-based energy infrastructures faces significant hurdles. Chief among these are the high costs and sustainability issues associated with acid-based proton exchange membrane fuel cells. Anion exchange membrane…