Related papers: Ammoniated electron as a solvent stabilized multim…
The localization of the valence electron of $H$, $Li$ and $Na$ atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom…
Ab-initio electron - liquid phase xenon fully differential cross-sections for electrons scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework [1] which…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
Although most metal-insulator transitions in doped insulators are generally viewed as Mott transitions, some systems seem to deviate from this scenario. Alkali metal-ammonia solutions are a brilliant example of that. They reveal a phase…
Electron elastic scattering off a spin-polarized Cr(...$3d^{5}4s^{1}$, $^{7}S$) atom is theoretically studied in the region of electron energies up to $15$ eV using both a one-electron "spin-polarized" Hartree-Fock and multielectron…
In this work, a question is tackled concerning the formation of a superconducting condensate in an earlier proposed model of "elastic jelly", in which phonons of the ion system play the part of initiating ones. It was shown that in…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
Electron scattering on both neutral ($X$) and charged ($X^-$) excitons in quantum wells is studied theoretically. A microscopic model is presented, taking into account both elastic and dissociating scattering. The model is based on…
The polarization properties of the elastic electron scattering on H-like ions are investigated within the framework of the relativistic QED theory. The polarization properties are determined by a combination of relativistic effects and spin…
Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been…
Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge model~\cite{blaise,blaise1}.…
We compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-electron properties of several anions at bond lengths close to where these states become unbound. In the potential energy curves of the totally symmetric anions of HCl…
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…
We present theoretical and experimental evidence for a new phase of matter in neutron-rich systems that we call multimodal superfluidity. Using ab initio lattice calculations, we show that the condensate consists of coexisting s-wave pairs,…
A surprising phenomenon is presented: a bubble, produced from water electrolysis, is immobilized in the liquid (as if the Archimedes' buoyant force were annihilated). This is achieved using a nanoelectrode (1 nm to 1 $\mu$m of curvature…
Solvent exchange is a process involving mixing between a good solvent with dissolved solute and a poor solvent. The process creates local oversaturation which causes the nucleation of minute solute droplets. Such ternary systems on a…
We investigate the effect of adsorption-desorption phenomenon of ions in an asymmetric electrolytic cell at open circuit conditions. Our approach is based on the Poisson-Nernst-Planck theory for electrolytes and the kinetic model of…
In concentrated electrolytes with asymmetric or irregular ions, such as ionic liquids and solvent-in-salt electrolytes, ion association is more complicated than simple ion-pairing. Large branched aggregates can form at significant…
The flow of charge and entropy in solids usually depends on collisions decaying quasiparticle momentum. Hydrodynamic corrections can emerge, however, if most collisions among quasiparticles conserve momentum and the mean-free-path…
Hollow cathodes are becoming the bottleneck of many electric propulsion systems, because of the sputtering and erosion on both cathodes and thrusters from the generation of anomalously energetic ions. So far, it is believed that energetic…