Materials Literature
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N 2 O decomposition catalyzed by oxidized Fe clusters localized in the micropores of Fe/ZSM-5 has been studied using the DFT approach and a binuclear cluster model of the active site. Three different reaction routes were found, depending on temperature and water pressure. The results show that below 200 °C the binucle…
Using numerical simulation techniques, the transmission and reflection coefficients, or S parameters, for left-handed metamaterials are calculated. Metamaterials consist of a lattice of conducting, nonmagnetic elements that can be described by an effective magnetic permeability μeff and an effective electrical permitt…
A novel core-shell gold colloid-silk fibroin (SF) bioconjugate was prepared by the protein in situ redox technique at room temperature, in which the tyrosine (Tyr) residue of the SF, having strong electron donating properties, in situ reduced Au(III) ions to Au colloids showing a stable and highly monodispersed nature.
The performance of the complete active space second-order perturbation theory (CASPT2) to accurately predict magnetic coupling in a wide series of molecules and solid state compounds has been established. It is shown that CASPT2, based on a reference wave function that only includes the effects described by the Anders…
This article reports a systematic study of doping effects on the crystal structure, microstructure, dielectric, and electrical properties of layer-structured strontium bismuth niobate, SrBi2Nb2O9 (SBN), ferroelectrics. Substitution in both the A site (Sr2+ by Ca2+ and Ba2+) and B site (Nb5+ by V5+) up to 30 at % were…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the temperature. Small molecules are strongly attracted to the interstitial channels between…
Four macromolecular contrast agents are synthesized to visualize small vessels by MRI using generation-3 (G3D), -4 (G4D), -5 (G5D), and -6 (G6D) polyamidoamine dendrimers conjugated to chelated gadolinium (Gd). The pharmacokinetics, enhancement patterns, and the ability of these constructs to visualize fine vessels is…
A comparative study of the magnetic remanence exhibited by tridimensional Josephson junction arrays in response to an excitation with an AC magnetic field is presented. The observed temperature behavior of the remanence curves for disordered arrays fabricated from three different materials (Nb, YBa_2Cu_3O_7 and La_{1.…
Quantization in the inversion layer and phase coherent transport are anticipated to have significant impact on device performance in 'ballistic' nanoscale transistors. While the role of some quantum effects have been analyzed qualitatively using simple one dimensional ballistic models, two dimensional (2D) quantum mec…
Orbital degree of freedom of electrons and its interplay with spin, charge and lattice degrees of freedom are one of the central issues in colossal magnetoresistive manganites. The orbital degree of freedom has until recently remained hidden, since it does not couple directly to most of experimental probes. Developmen…
We propose a novel type of ionization front in layered semiconductor structures. The propagation is due to the interplay of band-to-band tunneling and impact ionization. Our numerical simulations show that the front can be triggered when an extremely sharp voltage ramp ($\sim 10 {\rm kV/ns}$) is applied in reverse dir…
Abstract With increasing awareness of environmental concerns, various chemical finishes for processing of textiles have been discussed. In this paper major changes which have occured to satisfy the consumer's demand in terms of comfort, easy care, health, and hygiene are reviewed. © 2002 Wiley Periodicals, Inc. J Appl…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $σ$, the state of the system is described by a density distribution $ρ(σ)$ whose form is controlled by the imposed chemical potential distribution $μ(σ)$. We detail how histogram e…
We study thermopower in strongly correlated electron systems with orbital degeneracy using numerical diagonalization method on finite-size clusters. It is shown that the thermopower is strongly enhanced by the spin and orbital degrees of freedom, but the resistivity is significantly less affected. A key for the strate…
This review covers the research on brown algal pheromones from the first structural characterisation of an active principle in 1971 to the recent detailed insight into their biosynthesis. Development of analytical methods and bioassays that lead to the identification of a structural variety of different fatty acid-der…
Large spectral fluctuations, on a time scale of many seconds, are demonstrated in the surface-enhanced Raman scattering of single rhodamine 6G molecules adsorbed on silver nanocrystals and excited at 532 nm. These fluctuations are especially evident in the case of the vibrational bands at 614 and 774 cm -1 . A definit…
In this work the complete valence-band structure of the molybdenum dichalcogenides ${\mathrm{MoS}}_{2},$ ${\mathrm{MoSe}}_{2},$ and $\ensuremath{\alpha}\ensuremath{-}{\mathrm{MoTe}}_{2}$ is presented and discussed in comparison. The valence bands have been studied using both angle-resolved photoelectron spectroscopy (…
The growth of vertically aligned carbon nanotubes using a direct current plasma enhanced chemical vapor deposition system is reported. The growth properties are studied as a function of the Ni catalyst layer thickness, bias voltage, deposition temperature, C2H2:NH3 ratio, and pressure. It was found that the diameter,…
Two-dimensional lattices of carbon, boron-nitride, and fluorine-carbon compositions are treated with ab initio methods in order to evaluate and compare their mechanical properties in a uniform fashion. The demonstrated robustness of continuum elasticity up to very small length-scale allows one to define and compute th…
Several proteases require propeptides for the correct folding of their own protease domain. We have recently found that the propeptide from a thermostable subtilisin homolog aqualysin I can refold subtilisin BPN' when added in trans. Here, we constructed chimeric genes with subtilisin E and aqualysin I to attempt the…