Covalent Functionalization Yields High-Performance Supercapacitor Materials.

Redox-active organic-inorganic hybrid electrode materials are promising candidates for eco-friendly, high-energy-density supercapacitors. The synergy between organic and inorganic components in energy storage devices has attracted considerable interest due to their complementary attributes, including flexibility, long-term stability, and high conductivity. This study presents an innovative approach for synthesizing an organic-inorganic active electrode material by grafting diazonium salts of 8-aminoquinoline (8-AQ-N ) onto CuFeO nanoparticle (NP) surfaces.

The structure of the NiON coordination center in the [Ni(Salen)] complex and its polymer: a comparative study by X-ray absorption spectroscopy and quantum-chemical calculations.

The atomic-electronic structure of the [NiON] coordination center in the [Ni(Salen)] complex and its polymer was studied using X-ray absorption spectroscopy (EXAFS and NEXAFS) techniques, supplemented by quantum chemical calculations. Density functional theory (DFT) calculations were performed to construct the initial models of the [Ni(Salen)] complex and identify structural fragments of the poly-[Ni(Salen)] polymer that determine its properties in both reduced (Red) and oxidized (Ox) states. Based on the analysis of the Ni 1s EXAFS spectra, a d-d dimer model was found to best describe the structure and properties of the complex in the condensed state and can also be used as a simplified model for the polymer.

New sugar-derived compounds as inhibitors of carbon steel against corrosion in acid solutions: experimental analyses and theoretical approaches.

The purpose of this study is to investigate the acid corrosion inhibition efficiency on carbon steel (CS) by utilizing two novel quinoxaline derivatives obtained from the reaction of recently synthesized d-mannose (MR and MR) nucleophilic substitution (SN). The synthesized compounds were recently characterized by C-NMR and H-NMR spectroscopy. Electrochemistry testing was employed to evaluate their protective efficiency, whereas the surface was investigated using X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM).

A novel approach to prepare a composite of hydroxyapatite with cellulose nanocomposites by novel methods including theoretical studies.

This paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/cellulose nanocomposites, which have potential biomedical and environmental applications, removal of dyes. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and cellulose. Over the past decade, calcium phosphate composites and similar biomaterials have seen commercial use in bone substitution and allograft applications.

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions.

Context: This study addresses the development of sustainable pyridinium ionic liquids (ILs) because of their potential applications in agriculture and pharmaceuticals. Pyridinium-based ILs are known for their low melting points, high thermal stability, and moderate solvation properties. We synthesized three novel pyridinium-based ILs: 1-(2-(isopentyloxy)-2-oxoethyl)pyridin-1-ium chloride, 1-(2-(hexyloxy)-2-oxoethyl)pyridin-1-ium chloride, and 1-(2-(benzyloxy)-2-oxoethyl)pyridin-1-ium chloride.

Gossypol derivate as a green anti-corrosion agent in the aqueous phase of crude oil.

Keeping recruitment of green and cost-effective solutions for environmental challenges in view, the current work was designed to solve the problems related to metal corrosion in the aqueous phases of crude oil in chemical industries. Green materials can play an important role in protecting metals from this corrosion. Hence, the green anti-corrosion material based upon gossypol derivate is suggested to solve the above problems.

Thickness-Dependent Charge Transport in Three Dimensional Ru(II)- Tris(phenanthroline)-Based Molecular Assemblies.

We describe here the fabrication of large-area molecular junctions with a configuration of ITO/[Ru(Phen)]/Al to understand temperature- and thickness-dependent charge transport phenomena. Thanks to the electrochemical technique, thin layers of electroactive ruthenium(II)-tris(phenanthroline) [Ru(Phen)] with thicknesses of 4-16 nm are covalently grown on sputtering-deposited patterned ITO electrodes. The bias-induced molecular junctions exhibit symmetric current-voltage (j-V) curves, demonstrating highly efficient long-range charge transport and weak attenuation with increased molecular film thickness (β = 0.

Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations.

Cancer is a disease that occurs as a result of abnormal or uncontrolled growth of cells due to DNA damage, among many other causes. Certain cancer treatments aim to increase the excess of DNA breaks to such an extent that they cannot escape from the general mechanism of cell checkpoints, leading to the apoptosis of mutant cells. In this study, one of the Sarco-endoplasmic reticulum CaATPase (SERCA2a) inhibitors, Istaroxime, was investigated.

On point perforating defects in bilayer structures.

This article deals with the issue of perforating point defects (pores) in a bilayer heterostructure composed of striped borophene and graphene. Three types of non-equivalent vacancies of the minimum size are considered. These include a single vacancy and two double vacancies.

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions.

Analytic Fukui functions calculated at a first-principles level are combined with experimental p values and the calculation of tautomerization energies to obtain the effective regioselectivity of uric acid toward electron-transfer reactions under different pH conditions. Second-order electron binding energies are also computed to determine which of the tautomers is more likely to participate in the electron transfer. A comparison of vertical and adiabatic proton detachment energies allows us to conclude that tautomerization is not mediating deprotonation and that two monoanionic species are of comparable relevance.

A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H(Salen) Molecule and the [Ni(Salen)] Complex.

A comparative study of the electronic structure of the salen ligand in the H(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.

Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal.

We report the geometry, kinetic energy, and some optical properties of the 6,6,12-graphyne-based systems. We obtained the values of their binding energies and structural characteristics such as bond lengths and valence angles. Moreover, using nonorthogonal tight-binding molecular dynamics, we carried out a comparative analysis of the thermal stability of 6,6,12-graphyne-based isolated fragments (oligomer) and two-dimensional crystals constructed on its basis in a wide temperature range from 2500 to 4000 K.

Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ-Phosphorus Carbide with Antisite Defects.

We apply density functional theory to study carrier mobility in a γ-phosphorus carbide monolayer. Although previous calculations predicted high and anisotropic mobility in this material, we show that the mobility can be significantly influenced by common antisite defects. We demonstrate that at equilibrium concentrations defects do not inhibit carrier mobility up to temperatures of 1000 K.

Energy and Electronic Properties of Nanostructures Based on the CL-20 Framework with the Replacement of the Carbon Atoms by Silicon and Germanium: A Density Functional Theory Study.

We consider SiCL-20 and GeCL-20 systems with carbon atoms replaced by silicon/germanium atoms and their dimers. The physicochemical properties of the silicon/germanium analogs of the high-energy molecule CL-20 and its dimers were determined and studied using density functional theory with the B3LYP/6-311G(d,p) level of theory. It was found that the structure and geometry of SiCL-20/GeCL-20 molecules change dramatically with the appearance of Si-/Ge-atoms.

Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs.

We theoretically investigated the adsorption of two common anti-COVID drugs, favipiravir and chloroquine, on fluorinated C fullerene, decorated with metal ions Cr, Fe, Fe, Ni. We focused on the effect of fluoridation on the interaction of fullerene with metal ions and drugs in an aqueous solution. We considered three model systems, C, CF and CF, and represented pristine, low-fluorinated and high-fluorinated fullerenes, respectively.

On the Impact of Substrate Uniform Mechanical Tension on the Graphene Electronic Structure.

Employing density functional theory calculations, we obtain the possibility of fine-tuning the bandgap in graphene deposited on the hexagonal boron nitride and graphitic carbon nitride substrates. We found that the graphene sheet located on these substrates possesses the semiconducting gap, and uniform biaxial mechanical deformation could provide its smooth fitting. Moreover, mechanical tension offers the ability to control the Dirac velocity in deposited graphene.

Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries.

Despite the considerable efforts made to use silicon anodes and composites based on them in lithium-ion batteries, it is still not possible to overcome the difficulties associated with low conductivity, a decrease in the bulk energy density, and side reactions. In the present work, a new design of an electrochemical cell, whose anode is made in the form of silicene on a graphite substrate, is presented. The whole system was subjected to transmutation neutron doping.