Materials Literature
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Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of defect systems is compared. We focus on the schemes proposed by Makov and Payne (MP), Freysoldt, Neugebauer, and Van de Walle (FNV), and Lany and Zunger (LZ). Th…
The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of…
The Raman spectra of individual multiwalled carbon nanotubes (MWCNTs) with the innermost diameters of 0.6–0.9 nm are studied by surface‐enhanced Raman scattering. The influences of small innermost diameters to Raman features are investigated. A clear and relatively sharp Raman peak appears at 1510 cm −1 when the inner…
Abstract Review: 52 refs.
Uzara glycosides (UG) extracted from Xysmalobium undulatum are used for treating non-specific diarrhea.Cross-reactivity has been described for UG in digitalis glycoside assays but digitalis-like cardiac effects are controversially discussed. Therefore, we performed a randomized, singleblind cross-over study in 18 heal…
A new double perovskite oxide holmium cadmium zirconate Ho2CdZrO6 (HCZ) is synthesized by solid state reaction technique. The crystal structure has been determined by powder X-ray diffraction (XRD) which shows monoclinic phase at room temperature. The frequency dependent electrical data are analyzed in the framework o…
The thermodynamic treatment of the glass transition remains an issue of intense debate. When associated with the formalism of non-equilibrium thermodynamics, the lattice-hole theory of liquids can provide new insight in this direction, as has been shown by Schmelzer and Gutzow [J. Chem. Phys. 125, 184511 (2006)], by M…
Epitaxial perovskite potassium tantalate (KTaO(3)) films with thicknesses of 7.4-36 nm are grown on SrTiO(3)(001) substrates by pulsed laser deposition. X-ray diffraction (XRD) analysis reveals evolution of lattice strain with increasing film thickness. A biaxial compressive in-plane strain as large as - 2.1% is obtai…
LL37 and histatin 5 are antimicrobial peptides. LL37 exhibits killing activity against a broad spectrum of pathogens, whereas histatin 5 is primarily an antifungal agent. Head-to-tail cyclization of histatin 5 did not affect its antimicrobial and haemolytic activity. The cyclic LL37 exhibits identical antifungal and h…
Blends of poly-l-lactic acid with two different types of polylactic acid with different average molecular weights (50,000 and 175,000 g/mol, respectively) in different proportions (90/10, 80/20 and 70/30) were utilized in order to produce biodegradable and biocompatible scaffolds for soft tissue engineering applicatio…
We report on a first-principles study of the structural, electronic, and magnetic properties of multiferroic double perovskite Bi${}_{2}$FeCrO${}_{6}$, using density functional theory within the local spin-density approximation (LSDA), the LSDA+U approximation as well as a hybrid functional scheme. We show that Bi${}_…
Abstract Novel hydroxyester disiloxanes (1,3-bis(6-hydroxyhexanoylmethyl)-1,1,3,3-tetramethyl disiloxane and 3-bis(2-hydroxypropanoylmethyl)tetramethyl disiloxane) were synthesized, and preparation of other known monomers, namely 1,3-bis(hydroxypropyl)-1,1,3,3-tetramethyl disiloxane, 1,3-bis(hydroxyethoxypropyl)-1,1,3…
Self-assembly of block copolymers is a potential technique to be used in the fabrication of microelectronic devices. In some cases, the self-assembly is directed by means of an additional technique, e.g. photolithography. This paper studies the impact of ArFi-lithography on the properties of the polymer after the dire…
We report a first-principles molecular-dynamics study of the relaxation dynamics in liquid silicon (l-Si) over a wide temperature range (1000-2200 K). We find that the intermediate scattering function for l-Si exhibits a compressed exponential decay above 1200 K including the supercooled regime, which is in stark cont…
Supercritical CO 2 foaming of amorphous and semicrystalline polylactides plasticized by blending with 20 wt% polyethylene glycol has been investigated as a means of producing low-stiffness bioresorbable scaffolds for tissue engineering. For a given set of foaming parameters, the presence of polyethylene glycol general…
A needle-punched cotton nonwoven was produced as a precursor for making activated carbon material. Carbonization and activation of the cotton nonwoven was carried out in a high temperature clean room oven. Microporous properties of the nonwoven in terms of surface area, micropore volume, micropore size, and adsorption…
We present a mean field theory for melts and solutions of reversibly crosslinked polymers. In our model, crosslinks are considered as local bonds between two monomers. For a blend of A+B+AB polymers, we assume reversible crosslinks between the copolymers AB with a crosslink strength z and interaction weights ω(A) and…
In this article, a surface‐enhanced Raman scattering (SERS)–active substrate with great stability and usability is reported. It is composited with a two‐dimensional ordered array of Ag spherical caps and an aluminum coating. The ordered aluminum template formed during the synthesis of anodic aluminum oxide film was us…
Low temperature photoluminescence and room temperature positron annihilation spectroscopy have been employed to investigate the defects incorporated by 6 MeV H(+) ions in a hydrothermally grown ZnO single crystal. Prior to irradiation, the emission from donor bound excitons is at 3.378 eV (10 K). The irradiation creat…
The high-pressure behavior of KIO(3) was studied up to 30 GPa using single crystal and powder x-ray diffraction, Raman spectroscopy, second harmonic generation (SHG) experiments and density functional theory (DFT)-based calculations. Triclinic KIO(3) shows two pressure-induced structural phase transitions at 7 GPa and…