Materials Literature
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Anisotropic antiferromagnetic systems of dimensionality greater than one in an external field are shown to exhibit a complicated array of ground states depending on the spin structure of the surface. The simplest structure that exhibits these effects is the spin ladder with the surface being the ladder end, which can…
We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the ballistic transport. We obtain an efficient O(N) algorithm for the calculation of b…
Momentum and energy balance equations are developed for steady-state electron transport and optical absorption under the influence of a dc electric field, an intense ac electric field of terahertz (THz) frequency in a two-dimensional (2D) semiconductor in the presence of a strong magnetic field perpendicular to the 2D…
Pure calcium carbonate (calcite and aragonite) solid materials of different particle size (100-200 microm fragments and millimeter-sized single crystals) were interacted with Pb in aqueous solutions at room temperature under atmospheric PCO2. In the case of the micrometer-sized samples, the macroscopic investigation u…
Abstract Anderson‐type polyoxomolybdates [MMo 6 O 18 {(OCH 2 ) 3 CNH 2 } 2 ] 3− (M = Mn III , Fe III ) were prepared and structurally characterized. The tris(alkoxo) ligands are bound to the central heteroatom via their oxygen atoms. The corresponding compounds with M = Ni II or Zn II are not accessible since these ca…
Applying the dynamical coherent potential approximation to a simple model, we have theoretically studied the behavior of the optical bandedge in diluted magnetic semiconductors (DMSs). For $A^{\rm II}_{1-x}$Mn$_{x}B^{\rm VI}$-type DMS, the present study reveals that the linear relationship between exchange-spitting $\…
Charge ordering in doped \cob planes near the commensurate fillings $x = {1/4}$ and 1/3 are considered for $Na_x CoO_2.yH_2O$ and suggested to be competitors to superconductivity, leading to the experimentally seen narrow superconducting dome bounded by commensurate doping: ${1/4}
Wormhole-like mesoporous walls are observed within macroporous metal oxides that were synthesized in one step using nonionic alkyl-PEO surfactants as templates. The uniform macropores have a funnel-like shape (tapered towards the center) and are arranged parallel to each other and perpendicular to the tangent of the p…
The fusion of a protein of interest to a large-affinity tag, such as the maltose-binding protein (MBP), thioredoxin (TRX), or glutathione-S-transferase (GST), can be advantageous in terms of increased expression, enhanced solubility, protection from proteolysis, improved folding, and protein purification via affinity…
First-principles calculations on p-type doping of the paradigm wide-gap ZnO semiconductor reveal that successful doping depends much on engineering a stable local chemical bonding environment. We suggest a cluster-doping approach in which a locally stable chemical environment is realized by using few dopant species. W…
The work function at the tips of individual ZnO nanobelts has been measured by an electromechanical resonant method using in-situ transmission electron microscopy. The work function of the ZnO nanobelts is ∼5.2 eV, which shows no significant dependence on the geometrical size. Using a ZnO nanobelt as a carrier beam, t…
We report on the electrical alignment of ZnO nanorods and their electrical properties. The ZnO nanorods were wet-chemically synthesized, and their length and diameter were adjusted to about 200−300 nm and 15−30 nm, respectively. The nanorods were deposited onto electrode structures and directed into 200- to 800-nm-wid…
We present the LGA (Local-Global Alignment) method, designed to facilitate the comparison of protein structures or fragments of protein structures in sequence dependent and sequence independent modes. The LGA structure alignment program is available as an online service at http://PredictionCenter.llnl.gov/local/lga. D…
Computed Atlas of Surface Topography of proteins (CASTp) provides an online resource for locating, delineating and measuring concave surface regions on three-dimensional structures of proteins. These include pockets located on protein surfaces and voids buried in the interior of proteins. The measurement includes the…
<div class="htmlview paragraph">In order to improve the fuel consumption and control exhaust emissions in a heat insulation engine, fuels reformed CH<sub>4</sub> by CO<sub>2</sub> and steam were used. Porous metal plate coated Li<sub>2</sub>ZrO<sub>3</sub> was used…
The existence of a transient period during the surface enrichment of a binary polymer blend by one of its components has been suggested by previous theoretical and experimental studies as well as computer simulations. Taking advantage of the high depth resolution of neutron reflectivity and the slow dynamics of polyme…
Self-organized pattern formation is observed in bacterial colony growth. The recently reported knotted-branching pattern of the Bacillus circulans colony consists of the trajectories of aggregates which grow, move, and reproduce simultaneously. We modeled these processes by combining a reaction diffusion system of nut…
<div class="htmlview paragraph">The high efficiency of the diesel engine has made it the primary propulsion source for truck applications worldwide. In Europe, the penetration of diesel engines in passenger cars is growing rapidly in an effort to meet the stringent CO<sub>2</sub> future emission targ…
We study the rapid collapse of gels formed from strongly aggregating colloidal suspensions. This gravity-driven collapse is associated with the apparition of fractures in the bulk of the gels that provide an easy route to the gel-supernatant interface for the solvent and are the cause for the strong increase of the se…
We compare new experimental x-ray total mass attenuation coefficients of silicon obtained with the x-ray extended-range technique (XERT) from 5 to 20 keV with theoretical calculations and earlier experimental measurements over a 5 to 50 keV energy range. The accuracy of between 0.27% and 0.5% of the XERT data allows u…