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Boundary conditions in periodic density functional calculations of insulating materials

Shougang Chen、Angelo Bongiorno2011-04-22Physical Review B

Ewald's method yields internal electric fields in a polar material consisting of local and macroscopic components. The macroscopic component is a priori undefined. It depends on the boundary conditions imposed at the surface of the macroscopic medium. The boundary conditions ordinarily used in periodic electronic-stru…

High-pressure geophysics and materialsX-ray Diffraction in CrystallographyChemical and Physical Properties of Materials

Grain Growth Kinetics in Steels

Erik Ryan Khzouz2011-04-22Digital WPI

The effects of temperature and time on the grain growth kinetics of selected steels have been experimentally determined. The steels examined are 1045, 4140, 4340, 8620, 9310 and 52100. Samples were heat treated at temperatures ranging from 850C to 1050C in increments of 50C and held for 30 minutes, 2, 4, and 9 hours.…

Microstructure and Mechanical Properties of SteelsMetallurgy and Material FormingMetal Alloys Wear and Properties

PKSIIIexplorer: TSVM approach for predicting Type III polyketide synthase proteins

Mallika Vijayan、Sivakumar Krishnankutty Chandrika、Soniya Eppurathu Vasudevan2011-04-22Bioinformation

UNLABELLED: PKSIIIexplorer, a web server based on 'transductive Support Vector Machine' allows fast and reliable prediction of Type III polyketide synthase proteins. It provides a simple unique platform to identify the probability of a particular sequence, being a type III polyketide synthases or not with moderately h…

Microbial Natural Products and BiosynthesisEnzyme Structure and FunctionPlant Gene Expression Analysis

Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT

L. Alvarez Soria、G. Zampieri、M. L. Martiarena2011-04-22The Journal of Physical Chemistry C

Density functional theory has been used to investigate the adsorption of sulfur atoms in the (√7 × √7) R 19.1° unit cell of Ag(111). For the coverages θ = 1/7 and 2/7 the S atoms adsorb at fcc and hcp hollow sites with negligible reconstruction of the surface. For θ = 3/7 a large surface reconstruction occurs. The thr…

2D Materials and ApplicationsQuantum Dots Synthesis And PropertiesMolecular Junctions and Nanostructures

Near-infrared photoluminescence properties of neodymium in in situ doped AlN grown using plasma-assisted molecular beam epitaxy

Grace D. Metcalfe、Eric D. Readinger、Ryan Enck 等 8 位作者2011-04-22Optical Materials Express

We present luminescence spectroscopy measurements of in situ Nd doped AlN grown by plasma-assisted molecular beam epitaxy. A Nd concentration as high as 0.08 at. % is incorporated into the host material. The Nd incorporation efficiency within the AlN matrix is found to be highly sensitive to the Al flux but independen…

GaN-based semiconductor devices and materialsSemiconductor materials and devicesGa2O3 and related materials

Diaquabis(N,N-diethylnicotinamide-κN1)bis(4-ethylbenzoato-κO)cobalt(II)

H. Necefoğlu、Ali Maracı、Füreya Elif Özbek 等 5 位作者2011-04-22Acta Crystallographica Section E Structure Reports Online

The title Co(II) complex, [Co(C(9)H(9)O(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], contains two 4-ethyl-benzoate (PEB), two monodentate diethyl-nicotinamide (DENA) ligands and two water mol-ecules. The four O atoms in the equatorial plane around the Co(II) ion form a slightly distorted square-planar arrangement, while the…

Metal complexes synthesis and propertiesCrystal structures of chemical compoundsMagnetism in coordination complexes

Reaffirming the dx2−y2 Superconducting Gap Using the Autocorrelation Angle-Resolved Photoemission Spectroscopy of Bi1.5Pb0.55Sr1.6La0.4CuO6+δ

Makoto Hashimoto、Ruihua He、J. P. Testaud 等 11 位作者2011-04-22Physical Review Letters

Knowledge of the gap function is important to understand the pairing mechanism for high-temperature (T(c)) superconductivity. However, Fourier transform scanning tunneling spectroscopy (FT STS) and angle-resolved photoemission spectroscopy (ARPES) in the cuprates have reported contradictory gap functions, with FT-STS…

Physics of Superconductivity and MagnetismMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics

Simulations of the contractile cycle in cell migration using a bio-chemical–mechanical model

Sangyoon J. Han、Nathan J. Sniadecki2011-04-22Computer Methods in Biomechanics & Biomedical Engineering

Cell migration relies on traction forces in order to propel a cell. Several computational models have been developed that help explain the trajectory that cells take during migration, but little attention has been placed on traction forces during this process. Here, we investigated the spatiotemporal dynamics of cell…

Cellular Mechanics and InteractionsPolymer Surface Interaction Studies3D Printing in Biomedical Research

Simple expressions for the maximum omnidirectional bandgap of bilayer photonic crystals

Wen–Jeng Hsueh、S. J. Wun2011-04-22Optics Letters

We propose three dimensionless approximate expressions to predict the thickness filling factor, gap center, and gap width of the maximum omnidirectional gap (MODG) for various refractive indices in one-dimensional photonic crystals. These expressions are simple and do not include trigonometric or inverse trigonometric…

Photonic and Optical DevicesPhotonic Crystals and ApplicationsOptical Coatings and Gratings

Non-monotonous refractive index changes recorded in a phosphate glass optical fibre using 248nm, 500fs laser radiation

Michele Sozzi、Aashia Rahman、Stavros Pissadakis2011-04-22Optical Materials Express

Results are presented on the photosensitivity behavior of a phosphate glass optical fibre using 248nm, 500fs laser radiation. Bragg grating exposures performed using a double phase mask interferometer and peak intensities of 0.37TW/cm2, revealed that grating growth becomes non-monotonic in terms of average and modulat…

Advanced Fiber Optic SensorsGlass properties and applicationsLaser Material Processing Techniques

Endocrocin and Its Derivatives from the Japanese MealybugPlanococcus kraunhiae

Naoya Kikuchi、Mayumi Teshiba、Takafumi TSUTSUMI 等 6 位作者2011-04-22Bioscience Biotechnology and Biochemistry

The Japanese mealybug, Planococcus kraunhiae, is suitable as a model insect for biosynthetic studies on mealybug pigments. Four yellow pigments, including two novel ones, were isolated from the mealybug bodies and characterized as endocrocin, a dicarboxylic acid named fujikonaic acid (1), emodin 1-O-β-D-glucopyranosid…

Bioactive Compounds and Antitumor AgentsToxin Mechanisms and ImmunotoxinsPhytochemistry and Bioactive Compounds

NORM as consumer products: issue of their being

Etsuko Furuta2011-04-22Radiation Protection Dosimetry

The objects of this study are only radioactive consumer products added NORM (NRCP). In Japanese current markets, many NRCP are sold claiming some effects like hormesis. The existence of NRCP in the living environments here may raise the radiation exposure dose of the user. The activity concentrations in many kinds of…

Radioactivity and Radon MeasurementsGraphite, nuclear technology, radiation studiesNuclear and radioactivity studies

Exploiting the high-resolution crystal structure of Staphylococcus aureus MenH to gain insight into enzyme activity

Alice Dawson、Paul K. Fyfe、Florian Gillet 等 4 位作者2011-04-22BMC Structural Biology

BACKGROUND: MenH (2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase) is a key enzyme in the biosynthesis of menaquinone, catalyzing an unusual 2,5-elimination of pyruvate from 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexadiene-1-carboxylate. RESULTS: The crystal structure of Staphylococcus aureus MenH ha…

Enzyme Structure and FunctionBiochemical Acid Research StudiesVitamin K Research Studies

Similarity between Ni and Zn impurity effects on the superconductivity and Cu-spin correlation in La 2−x Sr x Cu 1−y Ni y O 4 high- Tc cuprates: A comparison based on the hole trapping by Ni

Yoichi Tanabe、Tadashi Adachi、K. Suzuki 等 8 位作者2011-04-22Physical Review B

Ni-substitution effects on the superconductivity and Cu-spin correlation have been investigated in La${}_{2\ensuremath{-}x}$Sr${}_{x}$Cu${}_{1\ensuremath{-}y}$Ni${}_{y}$O${}_{4}$ from the electrical resistivity and muon spin relaxation measurements, taking into account the hole trapping by Ni recently suggested. It ha…

Physics of Superconductivity and MagnetismMagnetic and transport properties of perovskites and related materialsIron-based superconductors research

Nonlinear optics, chirality, magneto-optics: a serendipitous road [Invited]

André Persoons2011-04-22Optical Materials Express

This paper reviews the work of my group over the last 20 years on the role of chirality in second-order nonlinear optics of molecular systems and new developments linking my research to magneto-optics and organic magnetism.

Porphyrin and Phthalocyanine ChemistrySpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chirality

Surface exploration ofAmphibalanus amphitritecyprids on microtextured surfaces

Kuan Chun Chaw、Gary H. Dickinson、Kai Yang Ang 等 5 位作者2011-04-22Biofouling

Microtopography is one of several strategies used by marine organisms to inhibit colonization by fouling organisms. While replicates of natural microtextures discourage settlement, details of larval interactions with the structured surfaces remain scarce. Close-range microscopy was used to quantify the exploration of…

Marine Biology and Ecology ResearchPolymer Surface Interaction StudiesMarine Biology and Environmental Chemistry

Thermal Degradation of Adsorbed Bottle-Brush Macromolecules: A Molecular Dynamics Simulation

Andrey Milchev、Jarosław Paturej、V. G. Rostiashvili 等 4 位作者2011-04-22Macromolecules

The scission kinetics of bottle-brush molecules in solution and on an adhesive substrate is modeled by means of molecular dynamics simulation with Langevin thermostat. Our macromolecules comprise a long flexible polymer backbone with L segments, consisting of breakable bonds, along with two side chains of length N, te…

Polymer Surface Interaction StudiesMolecular Junctions and NanostructuresForce Microscopy Techniques and Applications

Radiation dose in the high background radiation area in Kerala, India

E. P. Christa、P.J. Jojo、V. K. Vaidyan 等 5 位作者2011-04-22Radiation Protection Dosimetry

A systematic radiological survey has been carried out in the region of high-background radiation area in Kollam district of Kerala to define the natural gamma-radiation levels. One hundred and forty seven soil samples from high-background radiation areas and five samples from normal background region were collected as…

Radioactivity and Radon MeasurementsGraphite, nuclear technology, radiation studiesNuclear and radioactivity studies

Performance enhancement of Salisbury screen absorber using resistively loaded spiral FSS

Fauziahanim Che Seman、R. Cahill2011-04-22Microwave and Optical Technology Letters

Abstract In this article, we show that the −10 dB reflectivity bandwidth of a Salisbury screen operating at normal incidence is increased by 56% when a lossy spiral shaped frequency selective surface is inserted between the outermost 377 Ω per square resistive sheet and the ground plane. Moreover, this structure exhib…

Antenna Design and AnalysisMetamaterials and Metasurfaces ApplicationsAdvanced Antenna and Metasurface Technologies