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Extending the limits of molecular replacement through combined simulated annealing and maximum-likelihood refinement

Paul D. Adams、Navraj S. Pannu、Randy J. Read 等 4 位作者1999-01-01Acta Crystallographica Section D Biological Crystallography

Phases determined by the molecular-replacement method often suffer from model bias. In extreme cases, the refinement of the atomic model can stall at high free R values when the resulting electron-density maps provide little indication of how to correct the model, sometimes rendering even a correct solution unusable.…

Protein Structure and DynamicsEnzyme Structure and FunctionX-ray Diffraction in Crystallography

Optical and electrical characterization of a conducting polypyrrole composite prepared by in situ electropolymerization

J. Aguilar‐Hernández、Karin Potje‐Kamloth1999-01-01Physical Chemistry Chemical Physics

A study of the optical and electrical properties of a conducting polypyrrole–polyoxyphenylene composite, PPy–POP, prepared by insitu electropolymerization is presented. Electropolymerization was performed potentiostatically in a solution of pH 9 which contained the monomers pyrrole, allylphenol and sodium 4-hydroxyben…

Electrochemical sensors and biosensorsConducting polymers and applicationsAnalytical Chemistry and Sensors

Wool-fibre Crimp Part I: The Effects of Microfibrillar Geometry

W. A. Munro、G. A. Carnaby1999-01-01Journal of the Textile Institute

Microfibrils differ in their geometrical arrangement between the orthocortex and the paracortex of a wool fibre. An investigation is reported as to whether these differences, combined with a large shrinkage perpendicular to the fibre direction as the fibre dries from an initial wet state, could account for the curvatu…

3D Shape Modeling and AnalysisComputational Geometry and Mesh GenerationTextile materials and evaluations

Thermal degradation mechanism and thermal mechanical properties of two high-performance aromatic polyimide fibers

Fuming Li、Liyan Huang、Yi Shi 等 10 位作者1999-01-01Journal of Macromolecular Science Part B

Two organo-soluble aromatic polyimides have been synthesized by introducing pendant groups of trifluromethyl or methyl onto the 2- and 2′-positions of a biphenyl diamine and reacting each of them with biphenyltetracarboxylic dianhydride (BPDA): 2,2′-bis(trifluoromethyl)-4,4′-diaminobiphenyl (PFMB) or 2,2′-dimethyl-4,4…

Epoxy Resin Curing ProcessesSynthesis and properties of polymersTribology and Wear Analysis

Optimal design of micro-actuators based on SMA wires

N. Troisfontaine、Philippe Bidaud、M. Larnicol1999-01-01Smart Materials and Structures

This paper proposes a design-oriented thermomechanical model of SMA wires. This model describes at a macroscopic scale the deformation of SMA wires in function of parameters governing the phase transformation (temperature and stress). This model is experimentaly validated on one of the most popular manufactured produc…

Shape Memory Alloy TransformationsAdvanced Materials and MechanicsMXene and MAX Phase Materials

On the prediction of crystal morphology. III. Equilibrium and growth behaviour of crystal faces containing multiple connected nets

R. F. P. Grimbergen、P. Bennema、Hugo Meekes1999-01-01Acta Crystallographica Section A Foundations of Crystallography

In this paper, the equilibrium and growth behaviour of faces (hkl) with more than one connected net is studied. It is shown that for these types of orientation different surface phases exist under equilibrium conditions as a function of temperature. Depending on the exact bonding topology at the surface, flat, rough o…

Solidification and crystal growth phenomenaCrystallization and Solubility Studiesnanoparticles nucleation surface interactions

Mechanism-Based Inactivation of the Human Prolyl-4-hydroxylase by 5-Oxaproline-Containing Peptides: Evidence for a Prolyl Radical Intermediate

Min Wu、Hongsik Moon、Tadhg P. Begley 等 5 位作者1999-01-01Journal of the American Chemical Society

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTMechanism-Based Inactivation of the Human Prolyl-4-hydroxylase by 5-Oxaproline-Containing Peptides: Evidence for a Prolyl Radical IntermediateMin Wu, Hong-Sik Moon, Tadhg P. Begley, Johanna Myllyharju, and Kari I. KivirikkoView Author Information Department of Chemistr…

Enzyme Structure and FunctionAmino Acid Enzymes and MetabolismBiochemical effects in animals

Simultaneous determination of benzoic acid and saccharin in soft drinks by using lanthanide-sensitized luminescence

M.P. Aguilar-Caballos、A. Gómez‐Hens、D. Pérez‐Bendito1999-01-01The Analyst

A simple and fast approach is used for the first time to develop a time resolved lanthanide-sensitized luminescence method for the simultaneous determination of a preservative and a sweetener, namely benzoic acid (BZ) and saccharin (SC), respectively, in food samples. The method involves the formation of the correspon…

Advanced MRI Techniques and ApplicationsMolecular Sensors and Ion DetectionLanthanide and Transition Metal Complexes

Revisiting the synthesis of [Mo6(η5-C5Me5)O18]−. X-Ray structural analysis, UV-visible, electrochemical and multinuclear NMR characterization

Anna Proust、René Thouvenot、P. Herson1999-01-01Journal of the Chemical Society Dalton Transactions

In methanol, [n-Bu4N][MoCp*O3] reacted with [n-Bu4N]2[Mo4O10(OMe)4Cl2] to yield [n-Bu4N][Mo6Cp*O18] in reasonable yield, thus opening a new route in the synthesis of organometallic derivatives of polyoxometalates. The crystal and molecular structure of [n-Bu4N][Mo6Cp*O18]·Me2CO has been determined by single-crystal X-…

Metal-Organic Frameworks: Synthesis and ApplicationsPolyoxometalates: Synthesis and ApplicationsCarbon dioxide utilization in catalysis

Recent Advances in High-Velocity Impact Perforation of Fiber Composite Laminates.

Hideaki Kasano1999-01-01JSME International Journal Series A

In this paper, recent works on impact perforation of fiber composite laminates struck by foreign objects traveling at high speed have been reviewd. The review focuses on two major subjects in impact perforation research, i.e., an assessment of perforation characteristics and an understanding of the perforation process…

Mechanical Behavior of CompositesHigh-Velocity Impact and Material BehaviorStructural Response to Dynamic Loads

Zinc Oxide Thin Films by Spray Pyrolysis Method

Malle Krunks、Olga Bijakina、Valdek Mikli 等 5 位作者1999-01-01Physica Scripta

ZnO thin films were deposited by spraying of zinc acetate solution onto heated glass substrates at 670 K. Highly textured in the (002) direction undoped ZnO films, exhibiting exciton emission bands in photoluminescence spectra at 8 K, were grown. The initial stages of the thin film growth and effect of doping with In,…

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

Enhancement of coercivity in high remanence HDDR Nd-Fe-B powders

Hajime Nakamura、Kenichi Kato、David Book 等 6 位作者1999-01-01IEEE Transactions on Magnetics

A new type of HDDR (Hydrogenation, Disproportionation, Desorption, Recombination) processing route, in which alloys are heated up under a low pressure of H/sub 2/ for the disproportionation stage, was found to be an effective way of obtaining high remanence Nd-Fe-B ternary powders, with no large decrease in coercivity…

Rare-earth and actinide compoundsMagnetic Properties of AlloysSuperconducting Materials and Applications

Improvements of single sheet testers for measurement of 2-D magnetic properties up to high flux density

Masami Nakano、Hiroshi Nishimoto、Koji Fujiwara 等 4 位作者1999-01-01IEEE Transactions on Magnetics

Due to structural limitation, the currently proposed apparatus based on a single sheet tester (SST) cannot measure magnetic properties along arbitrary directions (so-called 2-D magnetic properties) of silicon steel at high flux densities. In this paper, significant improvements are carried out on magnetizing windings…

Magnetic Properties and ApplicationsNon-Destructive Testing TechniquesMagnetic Field Sensors Techniques

Synthesis, photophysics, and electrochemistry of dinuclear cadmium(II) diimine complexes with bridging chalcogenolate ligands. X-Ray crystal structures of [(phen)2Cd(μ-SC6H4CH3-p)]2(PF6)2 and [(phen)2Cd(μ-SeC6H5)]2(PF6)2

Vivian Wing‐Wah Yam、Yung-Lin Pui、Kung‐Kai Cheung1999-01-01New Journal of Chemistry

A new series of luminescent dinuclear six-coordinate cadmium(II) diimine complexes with bridging chalcogenolate ligands has been synthesized and characterized, and shown to exhibit interesting photophysical and electrochemical properties. The X-ray crystal structures of [(phen)2Cd(µ-SC6H4CH3-p)]2(PF6)2 (11) and [(phen…

Metal complexes synthesis and propertiesMagnetism in coordination complexesNanocluster Synthesis and Applications

Vibrations at the boson peak: random- and coherent-phase contributions

Alexei P. Sokolov1999-01-01Journal of Physics Condensed Matter

Analysis of the dynamic structure factor, , measured by means of inelastic neutron and x-ray scattering, for vibrations around the boson peak in glasses, demonstrates the presence of coherent- and random-phase contributions. It is found that systems with strong boson peaks have larger random-phase contributions to . T…

High-pressure geophysics and materialsMaterial Dynamics and PropertiesTheoretical and Computational Physics

Spin-dependent interfacial tunnelling and tunnel-type GMR in granular perovskite family

Ning Zhang、Fang Wang、Wei Zhong 等 4 位作者1999-01-01Journal of Physics Condensed Matter

The granular perovskites , with the concentration x from 0.05 to 0.5, have been fabricated by the sol-gel method. The concentration-dependent transport properties in the granular perovskites have been investigated. Spin-dependent interfacial tunnelling and the corresponding tunnel-type magnetoresistance have been obse…

Perovskite Materials and ApplicationsMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics

Sol–gel synthesis and characterization of Ag2S nanocrystallites in silica thin film glasses

Lidia Armelao、Paolo Colombo、M. Fabrizio 等 5 位作者1999-01-01Journal of Materials Chemistry

Silver sulfide particles embedded in thin coatings of transparent and homogeneous silica glass are promising materials for the development of optical devices. The optical properties are strongly dependent on the elemental composition and morphology of the coatings as well as on the size distribution of the nanocluster…

Quantum Dots Synthesis And PropertiesGlass properties and applicationsChalcogenide Semiconductor Thin Films

The DNA binding protein Tfx from Methanobacterium thermoautotrophicum: structure, DNA binding properties and transcriptional regulation

Andreas Hochheimer、Reiner Hedderich、Rudolf K. Thauer1999-01-01Molecular Microbiology

In Methanobacterium thermoautotrophicum, the fmdECB operon encoding the molybdenum formyl-methanofuran dehydrogenase is directly preceded by an open reading frame tfx predicted to encode a DNA binding protein. The 16.1 kDa protein has an N-terminal basic domain with a helix-turn-helix motif for DNA binding and a C-ter…

Bacterial Genetics and BiotechnologyEnzyme Structure and FunctionMetalloenzymes and iron-sulfur proteins

Epitaxial growth of high-quality ZnS films on sapphire and silicon by pulsed laser deposition

Z.J. Xin、Richard J Peaty、H.N. Rutt 等 4 位作者1999-01-01Semiconductor Science and Technology

We report, for the first time, epitaxial growth of high-quality ZnS films on sapphire and silicon substrates, using pulsed laser deposition. X-ray diffraction results show that at all growth temperatures from 200 °C to 680 °C, epitaxial wurtzite (002) ZnS films have been successfully grown on (10 2) sapphire and (001)…

ZnO doping and propertiesQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

Relative stabilities, bulk moduli and electronic structure properties of different ultra‐hard materials investigated within the local spin density functional approximation

Maurizio Mattesini、Samir F. Matar、Anders Snis 等 5 位作者1999-01-01Journal of Materials Chemistry

The relative stabilities of the following phases: graphite-C3N4, α-C3N4, β-C3N4, cubic-C3N4 and pseudo-cubic-C3N4 have been determined using density functional theory in its local density approximation. In particular three calculational methods were imployed: augmented spherical wave, linear muffin-tin orbitals and fu…

Boron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsInorganic Chemistry and Materials