Materials Literature
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In this work we have investigated the temperature-dependence of the band-edge photoluminescence decay of efficiently luminescing organically capped CdSe quantum dots (QDs) with diameters ranging from $1.7\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}6.3\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ over a br…
An automated band structure calculation based on the inorganic crystal structure database and the augmented plane wave method for electronic structure calculations is presented. Using a rigid band approach and semiclassic Boltzmann theory the band structures are analyzed and a large number of compounds are screened fo…
We report on a large electric-field response of quasi-two-dimensional electron gases generated at interfaces in epitaxial heterostructures grown from insulating oxides. These device structures are characterized by doping layers that are spatially separated from high-mobility quasi-two-dimensional electron gases and th…
It is shown that the abnormal long-range Te-Te intermolecular interaction in TeO(2) crystals may be related to the tunneling of electrons from the 5s(2) active lone pairs of Te(4+) ions and their partial delocalization on neighboring Te(4+).
The effects of pressure on the nickel hydrides $\mathrm{Ni}{\mathrm{H}}_{x}$ with different hydrogen concentrations ($x=0$, 0.25, 0.375, 0.5, 0.625, 0.6875, 0.75, and 1) have been extensively studied using the ab initio pseudopotential plane-wave method. A pressure-induced ferromagnetic (FM) to paramagnetic (PM) phase…
Three dominant iron centers are studied in the as-grown $^{57}\mathrm{Fe}$-doped single $\mathrm{K}\mathrm{Ta}{\mathrm{O}}_{3}$ crystals. For each of the centers, which were labeled as rhombic $\mathrm{Fe}_{\mathrm{Ta}}{}^{3+}$ and two axial Fe-related centers $\mathrm{Fe}_{\mathrm{K}}{}^{3+}\text{\ensuremath{-}}{\mat…
The structural and electronic properties of the accessible Cu(I) site of a faujasite-type zeolite have been studied, by use of large cluster models and a density functional theory-based methodology. We demonstrate that the local ideal C(3) symmetry of the Cu(I) site II is broken. The Cu(I) cation is bonded to the zeol…
Abstract We investigate magnetoresistance effects for transport across (Ga,Mn)As nanoislands, detached by nanoconstrictions from wider (Ga,Mn)As input leads. As in previous studies a huge magnetoresistance was found for nanoconstrictions in the tunnelling regime. For slightly wider junctions an enhanced anisotropic ma…
Recently we have studied, using numerical simulations, a limited valency model, i.e. an attractive square well model with a constraint on the maximum number of bonded neighbours. Studying a large region of temperatures T and packing fractions ϕ, we have estimated the location of the liquid–gas phase separation spinoda…
Methotrexate (MTX) is widely used in the treatment of a number of oncological and hematological diseases. Due to its known limitations, MTX is often conjugated with different carriers to obtain amended forms of the drug. In this study, the potential influence of the substitution level (loading ratio) of the dextran T1…
We discuss how the anomalous increase of the viscosity in colloidal systems with short-range attraction can be related to the formation of long-living clusters. Based on molecular dynamics and Monte Carlo numerical simulations of different models, we propose a similar picture for colloidal gelation at low and intermed…
Abstract The Linkam shearing cell was used in conjunction with a polarized light microscope to study the isothermal crystallization process of linear low‐density polyethylene resins under simple shear flow. The growth of spherulitic morphology was observed under slow shear rates (less than 1 s −1 ). The crystalline sp…
We here report the rates of water substitution by methanol-d(4) for four new oxo-centered trinuclear rhodium(III) clusters with different carboxylate-bridging ligands, [Rh3(mu3-O)(mu-O2CR)6(OH2)3]+ (R = CH2CH3, CH2CH2Cl, CH2Cl, and CHCl2), and [Rh3(mu3-O)(mu-O2CCH3)6(OH2)3]+. By varying the R group alkyl chain, water…
Abstract A new class of liquid crystals with strongly negative dielectric anisotropy has been prepared by the exploitation of the somewhat “ambivalent” characteristics of the 1,3‐dioxane structure with respect to its polarity and by the axial fluorination of this structure, which gives these compounds attractive mesog…
Mechanical stretching of covalent bonds, for example when a fibrous polymer is loaded in tension, results in their stretching vibrational bands in the infrared or Raman spectrum being shifted to lower frequency. Conversely stretching a hydrogen bond shifts the stretching vibrational mode of the donor covalent X-H bond…
The anomalous behaviour of various properties of liquid water upon cooling may be explained by approaching the percolation transition of the four-coordinated water molecules or by approaching the liquid–liquid transition. We have found these two explanations are intrinsically closely related by locating the line of th…
Abstract Poly (ethylene terephthalate) (PET) was irradiated in air by gamma rays at dose rate of 28 kGy/h for doses up to 3500 kGy. The influences of gamma irradiation on the glass transition and degree of crystallinity were investigated by differential scanning calorimetry. For amorphous PET, the observed glass trans…
In a previous paper we combined calorimetric, diffraction and high-resolution quasi-elastic neutron scattering data to show that after exhibiting a glass transition at 165 K, interfacial water experiences a first order liquid-liquid transition at 240 K from a low-density to a high-density liquid. Here we present furth…
Abstract Polymeric membranes for electrodialysis, fuel cells, and other purposes with specific characteristics have been the focus of innumerable researches. The aim of this work was to evaluate membranes of the sulfonated polyaniline and polyurethane, obtained in the presence of the former, regarding its mechanical a…
The identification of phaC which encodes PHA synthase, that is involved in the formation of polyhydroxyalkanoate (PHA) containing 3-hydroxy-2-methylvalerate (3H2MV), was attempted. As of now, PHA containing 3H2MV has been reported to be produced only by mixed microbial cultures in activated sludge, but no pure bacteri…