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The role of the basis set: Assessing density functional theory

A. Daniel Boese、Jan M. L. Martin、Nicholas C. Handy2003-07-24The Journal of Chemical Physics

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generaliz…

Protein Structure and DynamicsEnzyme Structure and FunctionMachine Learning in Materials Science

Simultaneous nitrification and denitrification using stored substrate (phb) as the electron donor in an SBR

K.A. Third、Natalie Burnett、R. Cord‐Ruwisch2003-07-24Biotechnology and Bioengineering

The potential for PHB (poly-beta-hydroxybutyrate) to serve as the electron donor for effective simultaneous nitrification and denitrification (SND) was investigated in a 2-L sequencing batch reactor (SBR) using a mixed culture and acetate as the organic substrate. During the feast period (i.e., acetate present), heter…

Wastewater Treatment and Nitrogen Removalbiodegradable polymer synthesis and propertiesMicrobial Fuel Cells and Bioremediation

Comprehensive study of ZnO films prepared by filtered cathodic vacuum arc at room temperature

Yuanyuan Wang、Shu Ping Lau、H. W. Lee 等 8 位作者2003-07-24Journal of Applied Physics

Room temperature deposition of high crystal quality zinc oxide (ZnO) films was realized by the filtered cathodic vacuum arc (FCVA) technique. Detrimental macroparticles in the plasma as byproducts of arcing process are removed with an off-plane double bend magnetic filter. The influence of oxygen pressure on the struc…

ZnO doping and propertiesGas Sensing Nanomaterials and SensorsCopper-based nanomaterials and applications

Influence of Environmental Conditions on the Stability of Oil in Water Emulsions Containing Droplets Stabilized by Lecithin−Chitosan Membranes

Satoshi Ogawa、Eric A. Decker、David Julian McClements2003-07-24Journal of Agricultural and Food Chemistry

Oil-in-water emulsions containing cationic droplets stabilized by lecithin-chitosan membranes were produced using a two-stage process. A primary emulsion containing anionic lecithin-coated droplets was prepared by homogenizing oil and emulsifier solution using a high-pressure valve homogenizer (5 wt % corn oil, 1 wt %…

Proteins in Food SystemsEdible Oils Quality and AnalysisPickering emulsions and particle stabilization

Mechanical stress effect on imprint behavior of integrated ferroelectric capacitors

Alexei Gruverman、Brian J. Rodriguez、Angus I. Kingon 等 7 位作者2003-07-24Applied Physics Letters

Stress-induced changes in the imprint and switching behavior of (111)-oriented Pb(Zr,Ti)O3 (PZT)-based capacitors have been studied using piezoresponse force microscopy. Visualization of polarization distribution and d33-loop measurements in individual 1×1.5-μm2 capacitors before and after stress application, generate…

Ferroelectric and Piezoelectric MaterialsAcoustic Wave Resonator TechnologiesElectronic and Structural Properties of Oxides

Diffuse dielectric anomaly in perovskite-type ferroelectric oxides in the temperature range of 400–700 °C

Byung-Sung Kang、Sie-Young Choi、C. H. Park2003-07-24OpenAlex

The diffuse dielectric anomaly by the dielectric relaxation found at the high-temperature region of 400–700 °C was investigated in perovskite-type ferroelectric oxides such as BaTiO3, (Pb,La)TiO3, and (Pb,La)(Zr,Ti)O3 ceramics. We observed that the diffuse dielectric anomaly in perovskite oxides was strongly affected…

Ferroelectric and Piezoelectric MaterialsMaterial Dynamics and PropertiesDielectric properties of ceramics

Deformation mechanism in nanocrystalline Al: Partial dislocation slip

Xiaozhou Liao、Feng Zhou、Enrique J. Lavernia 等 7 位作者2003-07-24OpenAlex

We report experimental observation of a deformation mechanism in nanocrystalline face-centered-cubic Al, partial dislocation emission from grain boundaries, which consequently resulted in deformation stacking faults (SFs) and twinning. These results are surprising because (1) partial dislocation emission from grain bo…

Microstructure and mechanical propertiesMetal and Thin Film MechanicsAluminum Alloys Composites Properties

Dense Packing and Symmetry in Small Clusters of Microspheres

Vinothan Manoharan、Mark T. Elsesser、David J. Pine2003-07-24OpenAlex

When small numbers of colloidal microspheres are attached to the surfaces of liquid emulsion droplets, removing fluid from the droplets leads to packings of spheres that minimize the second moment of the mass distribution. The structures of the packings range from sphere doublets, triangles, and tetrahedra to exotic p…

Proteins in Food SystemsMaterial Dynamics and PropertiesPickering emulsions and particle stabilization

Strain and mechanical behavior measurements of soft tissues with digital speckle method

Jun Zhang、Guan C. Jin、Li B. Meng 等 6 位作者2003-07-23Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE

Soft tissues of human and animals are composite, typically being made up of the collagen and elastin fibres with high water contents. The strain measurement in soft tissues has proven to be a difficult task. Digital Speckle Method, an optical measurement method combining with computer image processing technique, has m…

Optical measurement and interference techniquesTextile materials and evaluationsInfrared Thermography in Medicine

Approach to the glass transition studied by higher order correlation functions

N Lacevi、Sharon C. Glotzer2003-07-23Journal of Physics Condensed Matter

We present a theoretical framework based on a higher order density correlation function, analogous to that used to investigate spin glasses, to describe dynamical heterogeneities in simulated glass-forming liquids. These higher order correlation functions are a four-point, time-dependent density correlation function g…

Material Dynamics and PropertiesGlass properties and applicationsTheoretical and Computational Physics

Dynamics of mobile ions in single- and mixed-cation glasses

Cornelia Cramer、Sabine Brunklaus、Ying Gao 等 4 位作者2003-07-23Journal of Physics Condensed Matter

To study the ion dynamics of several inorganic glasses, including single- and mixed-cation glasses, we have determined conductivity spectra over wide ranges in frequency. In the case of the single-cation glasses, these spectra extend from a few hertz up to the terahertz regime. The spectra show a transition from their…

Material Dynamics and PropertiesGlass properties and applicationsPhotonic Crystals and Applications

Existence of solutions to an anisotropic phase‐field model

Erik Burman、Jacques Rappaz2003-07-23Mathematical Methods in the Applied Sciences

Abstract We consider an anisotropic phase‐field model for the isothermal solidification of a binary alloy due to Warren–Boettinger ( Acta. Metall. Mater . 1995; 43 (2):689). Existence of weak solutions is established under a certain convexity condition on the strongly non‐linear second‐order anisotropic operator and L…

Aluminum Alloy Microstructure PropertiesSolidification and crystal growth phenomenaMetallurgy and Material Forming

Resonant x-ray scattering fromLaSr2Mn2O7at the MnKedge

S. Di Matteo、Tapan Chatterji、Yves Joly 等 8 位作者2003-07-23Physical review. B, Condensed matter

We have investigated Mn K edge resonant scattering from a single crystal of the bilayered manganite ${\mathrm{LaSr}}_{2}{\mathrm{Mn}}_{2}{\mathrm{O}}_{7}$ in the charge/orbital ordered state $(T=170\mathrm{K}).$ A strong intensity enhancement of the tetragonal superlattice reflection $(\ensuremath{-}\frac{1}{4},\frac{…

Magnetic and transport properties of perovskites and related materialsMultiferroics and related materialsAdvanced Condensed Matter Physics

Specific reversible melting of polymers

René Androsch、Bernhard Wunderlich2003-07-23Journal of Polymer Science Part B Polymer Physics

Abstract Temperature‐modulated differential scanning calorimetry can detect a certain amount of reversible latent heat in flexible macromolecules. In short, one can identify a reversible melting in such polymers earlier thought to exhibit only fully irreversible crystallization and melting. Details of the reversible m…

Polymer crystallization and propertiesPolymer Nanocomposites and Propertiesbiodegradable polymer synthesis and properties

The phonon density of states in amorphous materials

M. Grimsditch、A. Polian、Ralf Vogelgesang2003-07-23Journal of Physics Condensed Matter

Here we show that the longitudinal (L) and transverse (T) phonon densities of states can be extracted from linearly and circularly polarized Raman spectra. A test of the method for a-Si yields results consistent with the L and T densities of states inferred by analogy with the crystalline state. For a-SiO 2 , for whic…

Material Dynamics and PropertiesGlass properties and applicationsPhase-change materials and chalcogenides

Diluted magnetic semiconductors formed by an ion implantation and \npulsed-laser melting

Michael A. Scarpulla、U. Daud、K. M. Yu 等 8 位作者2003-07-23eScholarship (California Digital Library)

Using ion implantation followed by pulsed-laser melting (PLM), we have synthesized ferromagnetic films of Ga 1-x Mn x As.Ion-channeling experiments reveal that these films are single crystalline and have high Mn substitutionality while variable temperature resistivity measurements reveal the strong Mn-hole interaction…

ZnO doping and propertiesPlasma Diagnostics and ApplicationsLaser-induced spectroscopy and plasma

Depth profile analysis of polyimide film treated by potassium hydroxide

Haruki Okumura、Takayuki Takahagi、Naoto Nagai 等 4 位作者2003-07-23Journal of Polymer Science Part B Polymer Physics

Abstract The structural change in the depth direction of a polyimide (UPILEX‐S) film treated in alkaline solution, which was a representative surface treatment used to form a seed layer for plating and to improve the adhesive strength, was analyzed by means of micro Fourier transform infrared attenuated total reflecti…

Analytical Chemistry and SensorsSynthesis and properties of polymersNanofabrication and Lithography Techniques

A Second Look at Polythieno[3,4-b]pyrazines: Chemical vs Electrochemical Polymerization and Its Effect on Band Gap

Don D. Kenning、Seth C. Rasmussen2003-07-23Macromolecules

ADVERTISEMENT RETURN TO ISSUEPREVCommunication to the...Communication to the EditorNEXTA Second Look at Polythieno[3,4-b]pyrazines: Chemical vs Electrochemical Polymerization and Its Effect on Band GapDon D. Kenning and Seth C. RasmussenView Author Information Department of Chemistry, North Dakota State University, Fa…

Organic Electronics and PhotovoltaicsConducting polymers and applicationsElectrochemical Analysis and Applications

Sonochemical Preparation of Nanoporous Composites of Titanium Oxide and Size-Tunable Strontium Titanate Crystals

Jimmy C. Yu、Lizhi Zhang、Quan Li 等 6 位作者2003-07-23Langmuir

ADVERTISEMENT RETURN TO ISSUEPREVNoteNEXTSonochemical Preparation of Nanoporous Composites of Titanium Oxide and Size-Tunable Strontium Titanate CrystalsJimmy C. Yu, Lizhi Zhang, Quan Li, Kwan Wai Kwong, An-Wu Xu, and Jun LinView Author Information Department of Chemistry and Environmental Science Program and Departme…

Ferroelectric and Piezoelectric MaterialsUltrasound and Cavitation PhenomenaMagnesium Oxide Properties and Applications

Synthesis, Microstructure, and Growth Mechanism of Dendrite ZnO Nanowires

Ye Zhang、Hongbo Jia、Xuhui Luo 等 6 位作者2003-07-23The Journal of Physical Chemistry B

High-purity ZnO nanowires, which possess branching structures, were prepared by evaporating metal zinc onto thermally oxidized Si wafer. The morphology and microstructure analyses of ZnO crystals were performed by scanning electron microscopy and high-resolution transmission electron microscopy. The nanowires possess…

ZnO doping and propertiesGas Sensing Nanomaterials and SensorsCopper-based nanomaterials and applications