We studied the structure of bimetallic clusters with 55 atoms having the basic geometry of a Mackay icosahedron. The energy of the clusters is calculated as a sum of pairwise Morse functions, which is a purely covalent term, plus the electrostatic energy of screened atomic charges obtained through the electronegativity equalization (EE) method. The parameters De, Re, and ae of the Morse functio...

Observation of high-temperature superconductivity in compressed sulfur hydrides has generated an irresistible wave of searches for new hydrogen-containing superconductors. We herein report the prediction of high-T_{c} superconductivity in tellurium hydrides stabilized at megabar pressures identified by first-principles calculations in combination with a swarm structure search. Although telluriu...

First-principles computations have been preformed to investigate the stability of one-dimensional (1D) crystalline nanowires, faceted nanotubes, and conventional single-walled nanotubes (SWNTs) with various sizes, as well as the two-dimensional infinitely single layers for several wurtzite materials. Regardless of the diameters, the SWNTs are more stable than sp(3)-dominated faceted nanotubes a...

A series of discrete resonances was observed in the spectrum of H2, which can be unambiguously assigned to bound quantum states in the 1/R Coulombic potential of the H+H- ion-pair system. Two-step laser excitation was performed, using tunable extreme ultraviolet radiation at lambda = 94-96 nm in the first step, and tunable ultraviolet radiation in the range lambda = 310-350 nm in the second ste...

The concepts of absolute electronegativity, chi, and absolute hardness, eta, are incorporated into molecular orbital theory. A graphic and concise definition of hardness is given as twice the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical ...

Incomplete coverages of p-fluorothiophenol, p-chlorothiophenol, and p-bromothiophenol form ordered islands on a Cu(111) surface even at low temperatures. The complexity of the molecular patterns increases from a simple (3 x 4) superlattice to a honeycomb (8 x 8)R19 degrees structure with increasing substituent electronegativity. We propose a model based on quadrupolar intermolecular interaction...

This study builds a model to predict distribution coefficients (Kd) using the random forest (RF) method and machine learning based on Japan Atomic Energy Agency Sorption Database (JAEA-SDB). A database of ten input variables, including coefficient, pH, initial radionuclide concentrations, solid–liquid ratio, ionic strength, oxidation number, cation exchange capacity, surface area, electronegati...

Four new perhalophenylgold( i )–diphosphino complexes have been described as TADF emitters. The position and the electronegativity of halogen atoms in aromatic ring allow tuning photophysical properties.

The aim of the present study was to determine the effect of the electrostatic charge of lipoproteins on the phospholipid transfer activity of the plasma phospholipid transfer protein (PLTP). Progressive decreases in the PLTP-mediated phospholipid transfer rates were observed when the surface potential of isolated high density lipoproteins (HDL) was either reduced from -11.7 mV down to -15.7 mV ...