We study the role of electronegativity in sliding friction for five different two-dimensional (2D) monolayer systems using ab initio calculations within density functional theory with van der Waals corrections. show that depends strongly on involved atoms' difference. All studied exhibit almost same magnitude force when along nonpolar path, independent material and surface structures. In contra...

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...

The piezoelectric performance serves as the basis for applications of ceramics. ability to rapidly and accurately predict coefficient (d33) is much practical importance exploring high-performance In this work, a data-driven approach combining feature engineering, statistical learning, machine learning (ML), experimental design, synthesis trialed investigate its accuracy in pre...

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 ...

The discovery of new catalysts is one the significant topics computational chemistry as it has potential to accelerate adoption renewable energy sources. Recently developed deep learning approaches such graph neural networks (GNNs) open opportunity significantly extend scope for modelling novel high-performance catalysts. Nevertheless, representation particular crystal structure not a straightf...

We are introducing an alternative analytical expression to the electronegativity difference (∆χ) as a function of charge ge, g is factor, fraction electronic devoted bond and e elementary charge, packing factor (p) effective atomic number (Zeff) binary ionic solids, by using very basic Coulomb interaction, modified introduction p, relationship between electric dipole moment (µ) ∆χ in Debye unit...

Abstract Abstracted from real compounds, chemical elements can be considered a system tied by bonds (or bonding relationships) between two elements, namely the element and bond system. Then, their properties studied view of complex networks. Based on previous work, we introduce polarity to judge edge direction select four electronegativity scales build directed Taking node importance as an exam...