BACKGROUND Low-density lipoprotein (LDL) plays a central role in cardiovascular disease (CVD) development. In LDL chromatographically resolved according to charge, the most electronegative subfraction-L5-is the only subfraction that induces atherogenic responses in cultured vascular cells. Furthermore, increasing evidence has shown that plasma L5 levels are elevated in individuals with high car...

Hydrolyzable chlorine is a well-known residue issued from the synthesis of epoxy resin, which may impart specific dielectric properties. In this work, changes in distributed energy levels and charge trap depths molecule containing such defects are investigated using quantum chemical calculations. These analyzed microscopic perspectives electron structure cloud offset. The transport injection be...

Abstract State-of-the-art machine learning (ML) interatomic potentials use local representations of atomic environments to ensure linear scaling and size-extensivity. This implies a neglect long-range interactions, most prominently related electrostatics. To overcome this limitation, we herein present ML framework for predicting charge distributions their interactions termed kernel equilibratio...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Prediction of interaction energies between ligands and their receptors remains a major challenge for structure-based inhibitor discovery. Much effort has been devoted to developing scoring schemes that can successfully rank the affinities of a diverse set of possible ligands to a binding site for which the structure is known. To test these scoring functions, well-characterized experimental syst...

In this study, nitrogen-doped ZnO nanorods (N–ZnO NRs) were synthesized via a very simple hydrothermal process, fully characterized, and photocatalyst was successfully exploited in thiocyanation reactions of indoles phenols at room temperature under visible light irradiation. Two important classes aromatic compounds indoles, using N–ZnO NRs as treated with ammonium thiocyanate agent formed the ...

Pair plasmas consisting of only positiveand negative-charge particles of equal mass have attracted special attention because they maintain space-time symmetry. A fullerene pair-ion plasma, consisting of positive and negative ions of equal mass (C60 and C60), has been generated and its collective phenomena have been investigated experimentally [1]. In order to investigate more extensive physical...

Two types of instabilities were previously identified in inductive discharges having an expanding chamber when negative ions are present: i the source instability, occurring in the neighborhood of the capacitive-to-inductive E to H transition, and ii the downstream instability, which was shown to be the periodic formation and propagation of double layers. These unstable double layers were found...