Inherent electrochemical activity of TiO2 (anatase,rutile) enhances the charge capacity of cathodes of lithium-sulfur batteries

Journal of Solid State Electrochemistry - The addition of nanocrystalline titanium dioxide (P90) to a cathode of Li/S cell enhances its voltammetric charge capacity by 19%, from which only a small...     

Phase Transitions in the Diluted Two-Dimensional Potts Model with the Number of Spin States q = 3 on a Square Lattice

Physics of the Solid State - The phase transitions in the two-dimensional diluted Potts model with the number of spin states q = 3 are studied by computer simulation method. The systems...     

Alpha-gamma decay studies of $$^{247}$$ Md

The European Physical Journal A - The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium...     

Determination of Vardenafil in Pure and Dosage Forms by Spectrophotometry

Journal of Applied Spectroscopy - Three simple, sensitive, precise, and rapid spectrophotometric methods are developed and optimized for the assay of vardenafil in pharmaceutical formulations. The...     

Plasma Crystal in (3 + 1) Dimensions

JETP Letters - A quasi-two-dimensional plasma crystal in (3 + 1) dimensions has been experimentally observed for the first time; i.e., three spatial coordinates of each microparticles of the...     

On Laser-Induced High-Order Wave Mixing and Harmonic Generation in a Graphene Quantum Dot

JETP Letters - We present results of numerical investigations of high-order wave mixing/harmonic generation (HWM/HHG) with many-body interaction processes derived by a strong two-frequency circular...     

Synthesis and Properties of Magnetically Susceptible Porous Carbon Materials Based on Hydrolysis Lignin Modified with ZnCl2 and FeCl3

Russian Journal of Applied Chemistry - A method for the disposal of hydrolysis lignin waste based on its modification with ZnCl2 and FeCl3 and subsequent carbonization at 800°C was proposed....     

Structural,Computational and 3D Interaction Energy Calculations of the Compound 2-chloro-3-(1-napthyl)-5,5-dimethyl-2-cyclohexenone

Crystallography Reports - The molecular structure of 2-chloro-3-(1'-napthyl)-5,5-dimethyl-2- cyclohexenone was determined by single crystal X-ray diffraction. The compound crystallized in a...     

Nonlinear elastic constitutive relations of residually stressed composites with stiff curved fibres

Applied Mathematics and Mechanics - Mechanical models of residually stressed fibre-reinforced solids, which do not resist bending, have been developed in the literature. However, in some residually...     

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.