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Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n

David M. Bishop、Feng Long Gu、Bernard Kirtman2001-05-01The Journal of Chemical Physics

Previously we have shown how to obtain the electric properties of a polymer or other periodic system at the coupled Hartree–Fock level by direct, analytical calculation rather than by extrapolation of oligomer results. Here we add computationally simpler noniterative formulas and test the methodology for the longitudi…

Nonlinear Optical Materials ResearchSynthesis and Properties of Aromatic CompoundsSolid-state spectroscopy and crystallography

Parameter-free modelling of dislocation motion: The case of silicon

Vasily V. Bulatov、João F. Justo、W. Cai 等 8 位作者2001-05-01Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties

In silicon and other materials with a high Peierls potential. dislocation motion takes place by nucleation and propagation of kink pairs. The rates of these unit processes are complex unknown functions of interatomic interactions in the dislocation core, stress and temperature. This work is an attempt to develop a qua…

Microstructure and mechanical propertiesForce Microscopy Techniques and ApplicationsSemiconductor materials and interfaces

Revival of the genus Lentzea and proposal for Lechevalieria gen. nov.

David P. Labeda、Kazunori Hatano、R. M. Kroppenstedt 等 4 位作者2001-05-01INTERNATIONAL JOURNAL OF SYSTEMATIC AND EVOLUTIONARY MICROBIOLOGY

The genus Saccharothrix is phylogenetically heterogeneous on the basis of analysis of almost complete 16S rDNA sequences. An evaluation of chemotaxonomic, morphological and physiological properties in the light of the molecular phylogeny data revealed that several species are misclassified. Saccharothrix aerocolonigen…

Genomics and Phylogenetic StudiesMicrobial Community Ecology and PhysiologyDiatoms and Algae Research

Effect of Composition on Microstructural Development in MgO–Al 2 O 3 –SiO 2 Glass‐Ceramics

Shiang‐Po Hwang、Jenn‐Ming Wu2001-05-01Journal of the American Ceramic Society

The transformation kinetics and microstructures of glass‐ceramics, which deviate from those of a stoichiometric cordierite compound, are greatly dependent on the compositions of the starting glasses. Compositions richer in (MgO,SiO 2 ) than the stoichiometric cordierite compound suppress the formation of μ‐cordierite,…

Advanced ceramic materials synthesisGlass properties and applicationsRecycling and utilization of industrial and municipal waste in materials production

Dielectric properties of Ag1-xAxNbO3(A: K, Na and Li) and AgNb1-xTaxO3solid solutions in the vicinity of diffuse phase transitions

A. Kania2001-05-01Journal of Physics D Applied Physics

Low-frequency (100 Hz-1 MHz) dielectric studies of the AgNb 1- x Ta x O 3 (ATN) (0⩽ x ⩽0.4), Ag 1- x K x NbO 3 (AKN) (0⩽ x ⩽0.04), Ag 1- x Li x NbO 3 (ALN) (0⩽ x ⩽0.04) and Ag 1- x Na x NbO 3 (ANN) (0⩽ x ⩽0.4) solid solution ceramics were carried out in the temperature range 120-700 K. The dielectric dispersion was on…

Ferroelectric and Piezoelectric MaterialsPhotorefractive and Nonlinear OpticsMicrowave Dielectric Ceramics Synthesis

Structures of Saccharomyces cerevisiae N-myristoyltransferase with Bound MyristoylCoA and Peptide Provide Insights about Substrate Recognition and Catalysis

Thalia A. Farazi、Gabriel Waksman、Jeffrey I. Gordon2001-05-01Biochemistry

MyristoylCoA:protein N-myristoyltransferase (Nmt) attaches myristate to the N-terminal Gly residue of proteins involved in a variety of signal transduction cascades, and other critical cellular functions. To gain insight about the structural basis of substrate recognition and catalysis, we determined the structures of…

Protein Kinase Regulation and GTPase SignalingGlycosylation and Glycoproteins ResearchEnzyme Structure and Function

Microstructure of vanadium-, niobium- and titanium-alloyed high-chromium white cast irons

A. Bedolla-Jacuinde2001-05-01International Journal of Cast Metals Research

In the present work, additions of 2% vanadium, 2% niobium and 2% titanium were respectively made to a high-chromium white iron (17% Cr) to analyse the effect of these elements on the as-cast structure of the alloy, and their influence on the material's hardness. This study was carried out for different solidification…

Microstructure and Mechanical Properties of SteelsAdvanced materials and compositesMetal Alloys Wear and Properties

Quenching Mechanism of Multibubble Sonoluminescence at Excessive Sound Pressure

Shin-ichi Hatanaka、Kyuichi Yasui、Toru Tuziuti 等 5 位作者2001-05-01Japanese Journal of Applied Physics

Decrease in luminous intensity of multibubble sonoluminescence (MBSL) at excessive ultrasonic intensity is studied in connection with the behavior of cavitation bubbles. The intensity of MBSL from aerated distilled water in a rectangular vessel with six transducers, in which a standing wave field was established, was…

Fluid Dynamics and MixingUltrasound and Hyperthermia ApplicationsUltrasound and Cavitation Phenomena

Transport properties of V–VI semiconducting thermoelectric BiSbTe alloy thin films and their application to micromodule Peltier devices

Abdellah Boulouz、Saptarshi Chakraborty、A. Giani 等 6 位作者2001-05-01Journal of Applied Physics

Thin semiconducting thermoelectric films with narrow energy band gaps are considered to be very promising for future microdevice applications (sensors and generators). The polycrystalline BiSbTe alloys (V–VI semiconductors) are examples. In this report, the detailed temperature dependence of electrical resistivity [ρ(…

Advanced Thermoelectric Materials and DevicesThermal properties of materialsAdvanced Thermodynamics and Statistical Mechanics

Effect of Retained Austenite on Corrosion Performance for Modified 13% Cr Steel Pipe

Mitsuo Kimura、Yukio Miyata、Takaaki Toyooka 等 4 位作者2001-05-01CORROSION

Effect of retained austenite on the corrosion performance of modified 13% Cr martensitic stainless steel (0.025%C-13%Cr-[4% to 6%]Ni-[1% to 2%]Mo) seamless pipe is investigated. Retained austenite in the modified 13% Cr steel pipe was formed in the tempering period and its volume was affected by tempering temperature.…

Corrosion Behavior and InhibitionHydrogen embrittlement and corrosion behaviors in metalsWelding Techniques and Residual Stresses

SOFC Power Plants, the Siemens-Westinghouse Approach

K. Hassmann2001-05-01Fuel Cells

In 1998 Siemens AG (SAG) took over the tubular Solid Oxide Fuel Cell (SOFC) technology from Westinghouse. This merger placed SAG under the responsibility of Siemens Westinghouse Power Corporation (SWPC), and gave them the opportunity to concentrate on this technology as the most promising fuel cell option for the emer…

Electrocatalysts for Energy ConversionAdvancements in Solid Oxide Fuel CellsFuel Cells and Related Materials

Understanding of Enhanced Oxygen Storage Capacity in Ce0.5Zr0.5O2: The Presence of an Anharmonic Pair Distribution Function in the Zr−O2 Subshell as Analyzed by XAFS Spectroscopy

Sylvain Lemaux、A. Bensaddik、Ad M. J. van der Eerden 等 5 位作者2001-05-01The Journal of Physical Chemistry B

Standard EXAFS analysis on Ce x Zr 1 - x O 2 mixed oxides leads to incorrect structural parameters. A comparison of XRD Rietveld analysis with an EXAFS study of a Y-doped reference compound and a Ce 0.5 Zr 0.5 O 2 catalyst showed that in order to obtain reliable structural parameters with EXAFS an anharmonic pair dist…

Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceAdvancements in Solid Oxide Fuel Cells

Polarization beam splitters using polarization diffraction gratings

Jeffrey A. Davis、Jingo Adachi、Carlos R. Fernández‐Pousa 等 4 位作者2001-05-01Optics Letters

We report a polarization beam splitter that uses polarization gratings written onto a zero-twist nematic liquid-crystal display. We show three configurations. The first two separate the diffracted light into two orthogonally polarized orders that are either linearly or circularly polarized. In the third configuration,…

Liquid Crystal Research AdvancementsPhotonic Crystals and ApplicationsAdvanced Optical Imaging Technologies

The core structure, recombination energy and Peierls energy for dislocations in Al

G. Schoeck2001-05-01Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties

In the framework of the Peierls model generalized to two dimensions the dissociation of a dislocation in the {111} plane of a fcc lattice into two Shockley partials is studied by a variational procedure. Each partial is made up by a distribution of infinitesimal dislocations with a density obtained by a superposition…

Microstructure and mechanical propertiesIntermetallics and Advanced Alloy PropertiesBoron and Carbon Nanomaterials Research

Mössbauer and XAS study of a green rust mineral; the partial substitution of Fe 2+ by Mg 2+

Philippe Refait、M. Abdelmoula、Fabienne Trolard 等 6 位作者2001-05-01American Mineralogist

Layered double hydroxysalt green rusts, GRs, are very reactive compounds and their general formula, [Fe 2 (1-x) Fe 3+ x (OH) 2 ] x+ [x/n A n- ·m H 2 O] x- , where x is the ratio Fe 3+ /Fe tot , reflects the structure in which brucite-like layers alternate with interlayers of anions A n- and water molecules. A GR miner…

Clay minerals and soil interactionsLayered Double Hydroxides Synthesis and ApplicationsPhosphorus and nutrient management

A Study of the Mechanical and Permeability Properties of Nano- and Micron-Tio 2 Filled Epoxy Composites

C.B. Ng、Benjamin J. Ash、Linda S. Schadler 等 4 位作者2001-05-01Advanced Composites Letters

Polymer nanocomposites consisting of 32 nm diameter TiO 2 nanoparticles and epoxy resin were ultrasonically processed and the mechanical and permeability properties of the resulting composites were compared to composites containing 0.24 μm TiO 2 particles and to neat resin. It was found that the nanocomposites with we…

Polymer crystallization and propertiesPolymer Nanocomposites and PropertiesEpoxy Resin Curing Processes

Synthesis and Properties of a Series of the Longest Oligothiophenes up to the 48-mer

Naoto Sumi、Hidetaka Nakanishi、Shinpei Ueno 等 6 位作者2001-05-01Bulletin of the Chemical Society of Japan

Abstract A series of the longest class of oligothiophenes extended at intervals of seven thiophene units from the 6-mer up to the 48-mer has been synthesized by a combination of the random Eglinton coupling reaction of mono- and di-ethynylsexithiophenes and a subsequent sodium sulfide-induced cyclization reaction of t…

Organic Electronics and PhotovoltaicsConducting polymers and applicationsSynthesis and Properties of Aromatic Compounds

Durability of fire retardant treated wood products at humid and exterior conditions review of literature

Birgit Östman、Angelika Voss、Andrew Hughes 等 5 位作者2001-05-01Fire and Materials

Abstract Fire retardants may considerably improve the fire properties of wood products, but the durability, e.g. in exterior applications, has not been addressed fully. This paper reviews the existing knowledge and experience mainly from the USA with the aim of supporting further development in Europe. The review is c…

Wood Treatment and PropertiesFire dynamics and safety researchFlame retardant materials and properties

The Crystal Structures of Apo and Complexed Saccharomyces cerevisiae GNA1 Shed Light on the Catalytic Mechanism of an Amino-sugar N-Acetyltransferase

C. Peneff、Dominique Mengin‐Lecreulx、Yves Bourne2001-05-01Journal of Biological Chemistry

The yeast enzymes involved in UDP-GlcNAc biosynthesis are potential targets for antifungal agents. GNA1, a novel member of the Gcn5-related N-acetyltransferase (GNAT) superfamily, participates in UDP-GlcNAc biosynthesis by catalyzing the formation of GlcNAc6P from AcCoA and GlcN6P. We have solved three crystal structu…

Enzyme Structure and FunctionPolyamine Metabolism and ApplicationsBiochemical and Molecular Research

Polaron hopping conduction and thermoelectric power in LaMnO3+δ

Sudipta Pal、Aritra Banerjee、E. Rozenberg 等 4 位作者2001-05-01Journal of Applied Physics

Two different phases of LaMnO3+δ [one showing a metal–insulator transition (MIT), referred to as LaMn–C, and the other not showing a MIT, referred to as LaMn-S] have been clearly observed to follow two different conduction mechanisms. Interestingly, small polaron hopping models of Mott, Schnakenberg, and Emin are foun…

Advanced Thermoelectric Materials and DevicesMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics