Materials Literature
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The equilibrium atomic geometries of a $\text{Si}/{\text{SiO}}_{2}$ interface are studied by using first principles pseudopotential method within the density functional theory. The optical linear [reflectance differential spectra (RDS)] and nonlinear [second-harmonic generation (SHG)] spectra of the $\text{Si}/{\text{…
A recently developed method is used for the analysis of structures of planar disordered granular assemblies. Within this method, the assemblies are partitioned into volume elements associated either with grains or with more basic elements called quadrons. Our first aim is to compare the relative usefulness of descript…
Abstract Thermal decomposition process of cumene hydroperoxide (CHP) in cumene has been investigated by different researchers from chemical and kinetic point of view although its reactive characteristics have not yet been fully identified. The major discrepancy in the literature data is represented by different reacti…
A combination of high-resolution electrospray mass spectrometry and (1)H NMR spectroscopy has been used to prove that when a mixture of [(salen)TiO]2 complexes containing two different salen ligands (salen and salen') is formed, an equilibrium is established between the homodimers and the heterodimer [(salen)TiO2Ti(sa…
The geometric structure, symmetry, and spin of ${\mathrm{Au}}_{13}$ clusters are investigated in the framework of density-functional theory, with particular attention paid to the correlation among these properties. Several computational approaches are carefully tested on previously proposed cluster configurations. Com…
Abstract In this paper, we describe the preparation of inclusion complexes composed of amylose and hydrophobic polycarbonates by “vine‐twining polymerization”, which was achieved by means of the phosphorylase‐catalyzed enzymatic polymerization of an α ‐ D ‐glucose 1‐phosphate from a maltoheptaose in the presence of th…
Poly(lactide-co-glycolide) (PLG), a biocompatible and biodegradable polymer, is dramatically toughened by adding small amounts of surface modified clay nanoparticles. The elongation during tensile tests increases from 7% for the pure polymer to 210% for the nanocomposite, accompanied with a modest increase in modulus.…
The importance of hydrophobic interactions in determining polymer adsorption and wrapping of carbon nanotubes is still under debate. In this work, we concentrate on the effect of short-ranged weakly attractive hydrophobic interactions between polymers and nanotubes (modeled as an infinitely long and smooth cylindrical…
Two main synthetic strategies are used to prepare conjugated oligomer- or polymer-nanocrystal nanohybrids. In the first strategy ligand exchange is invoked to either replace with a bifunctional ligand, which contains a second functional group for coupling with conjugated oligomers or polymers (COs or CPs), or exchange…
Density functional calculations are reported for the adsorption of molecular hydrogen on carbon nanopores. Two models for the pores have been considered: (i) The inner walls of (7,7) carbon nanotubes and (ii) the highly curved inner surface of nanotubes capped on one end. The effect of Li doping is investigated in all…
Composed of a supramolecular hydrogel and a heme model compound, a new type of artificial peroxidase shows high catalytic activity in organic media. The activity of this new type of artificial enzyme is significantly higher than that of the heme model compounds alone. Changes in the distal substituents above the coord…
Microcrystals of zeolite L are functionalized with two different fluorescent dyes in a spatially resolved manner. The multiple functionalities and the selective derivatization of the channel entrances and of the coat of the zeolites result in interesting photophysical behavior as well as potential uses. The concept sh…
Abstract An organocatalytic asymmetric epoxidation reaction using iminium salt catalysts is described, in which the stoichiometric persulfate oxidant is generated electrochemically. This system offers comparable ee s to the use of commercially available persulfate. Electrochemically generated percarbonate ion is also…
Condensation of 1,1-dimethyl-3,4-diphenyl-2,5-bis(p-tolylhydroxymethyl)silole with pyrrole and p-tolylaldehyde did not form the expected 21,21-dimethyl-2,3-diphenyl-5,10,15,20-tetra(p-tolyl)-21-silaporphyrin, but rather its reduced derivative, 21-silaphlorin, which contains a tetrahedrally hybridised C5 carbon atom. A…
A comprehensive explanation for the precise mechanism of ZnO nanowire growth at low temperatures (T < 400 °C) is presented. Experimental data and theoretical considerations evidence that ZnO nanowires originate from solid γ-AuZn catalyst particles. A model is proposed to describe such growth. An original feature of th…
The α-synuclein has been implicated in the pathophysiology of Parkinson's disease (PD), because mutations in the alpha-synuclein gene cause autosomal-dominant hereditary PD and fibrillary aggregates of alpha-synuclein are the major component of Lewy bodies. Since presynaptic accumulation of α-synuclein aggregates may…
Addition of a functional homopolymer induces disorder-to-order transition in commercially available Pluronic surfactant melts. This approach may facilitate the use of amphiphilic surfactants in the industrial fabrication of structured nanomaterials.
Amphiphilic core-shell nanoparticles containing spiropyran moieties have been prepared in aqueous media. The nanoparticles consist of hydrophilic and biocompatible poly(ethyleneimine) (PEI) chain segments, which serve as the shell, and a hydrophobic copolymer of methyl methacrylate (MMA), a spiropyran-linked methacryl…
Small interstitial-type defects in iron with complex structures and very low mobilities are revealed by molecular dynamics simulations. The stability of these defect clusters formed by nonparallel {110} dumbbells is confirmed by density functional theory calculations, and it is shown to increase with increasing temper…
Abstract Nanofiber bundles of Ag 2 S, Ag 2 Se, and Ag have been successfully synthesized by making use of Ag 2 C 2 O 4 template nanofiber bundles, utilizing both anion‐exchange and redox reactions. The obtained bundles were polycrystalline nanofibers composed of nanoparticles in which the precursor morphology was well…