相关论文: Ammoniated electron as a solvent stabilized multim…

The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…

Critically analyzing recent STM and transport experiments [Z. Ge, et al, arXiv:2510.12009] on 2D electron systems in the presence of random quenched impurities, we argue that the resulting low-density putative "solid" phase reported…

Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…

While largely studied on the macroscopic scale, the dynamics leading to nucleation and fission processes in atmospheric aerosols are still poorly understood at the molecular level. Here, we present a joint experimental-theoretical study of…

The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…

Ammonia has strong poisoning effects on cathode catalyst layers of proton exchange membrane (PEM) fuel cells, but the poisoning mechanism is still unclear. In this study, all-atom molecular dynamics simulations are employed to investigate…

Electron confinement within a small volume is intriguing as a realization of the particle-in-a-box system, which appears in every quantum mechanics textbook. While the electron confinement is readily imaginable in solid-state systems, it…

The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn-Teller effect due to its open-shell nature and undergoes…

Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…

Ionic liquids constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ionic liquids (MBILs) and their mixtures with polar molecular co-solvents are interesting as sustainable…

A positive muon ($\mu^+$) and an electron ($e^-$) form the the hydrogen-like muonium atom ($M$=$\mu^+ e^-$). Since it consists of two leptonic particles which are according to present knowledge point-like, accurate calculations of its level…

Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…

Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…

The measured nitrogen-to-carbon ratio in comets is lower than for the Sun, a discrepancy which could be alleviated if there is an unknown reservoir of nitrogen in comets. The nucleus of comet 67P/Churyumov-Gerasimenko exhibits an…

The excess entropy of restricted primitive model electrolytes is calculated using a potential based approach through the symmetric Poisson-Boltzmann and the modified Poisson-Boltzmann theories. The theories are utilized in conjunction with…

We report that an electro-osmotic instability of concentration enrichment in curved geometries for an aqueous electrolyte, as opposed to the well-known one, is initiated exclusively at the enriched interface (anode), rather than at the…

Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually requires a high-temperature and high-pressure…

Deeply inside dense molecular clouds and protostellar disks, the interstellar ices are protected from stellar energetic UV photons. However, X-rays and energetic cosmic rays can penetrate inside these regions triggering chemical reactions,…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…