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On the use of low-frequency normal modes to enforce collective movements in refining macromolecular structural models

Marc Delarue、Philippe Dumas2004-04-19Proceedings of the National Academy of Sciences

As more and more structures of macromolecular complexes get solved in different conditions, it has become apparent that flexibility is an inherent part of their biological function. Normal mode analysis using simplified models of proteins such as the elastic network model has proved very effective in showing that many…

Enzyme Structure and FunctionProtein Structure and DynamicsAdvanced Electron Microscopy Techniques and Applications

Unexpected effect of Ru-substitution in lightly doped manganites

Lorenzo Malavasi、M. Cristina Mozzati、Cristina Tealdi 等 6 位作者2004-04-19arXiv

In this Communication we report about the unexpected effect of ruthenium doping in sodium ligthly-doped manganites. This effect seems to be in contrast with the usual model applied to describe the effect of this magnetic ion into the manganite structure. We propose a possible compensation mechanism which seems also ab…

Materials Science

Steel Beam-Column Connections Using Shape Memory Alloys

Justin Ocel、Reginald DesRoches、Roberto T. Leon 等 7 位作者2004-04-19Journal of Structural Engineering

This study evaluates the feasibility of a new class of partially restrained connections using shape memory alloys. In the martensitic form, shape memory alloys (SMAs) have the ability to recover large residual deformations by heating the alloy above its transformation temperature. The proposed connection consists of f…

Structural Load-Bearing AnalysisShape Memory Alloy TransformationsStructural Engineering and Vibration Analysis

Nanoparticle Synthesis in Engineered Organic Nanoscale Reactors

Dmitry G. Shchukin、Gleb B. Sukhorukov2004-04-19OpenAlex

Abstract In this review, the recent achievements in the synthesis of inorganic nanomaterials inside the spatially confined volume of individual micro‐ and submicroreactors (emulsions, micelles, organized thin films, polyelectrolyte capsules, etc.) are presented. The advantages and shortcomings of each type of microrea…

Molecular Junctions and NanostructuresPolymer Surface Interaction StudiesDendrimers and Hyperbranched Polymers

Ab initiostudy of foreign interstitial atom (C, N) interactions with intrinsic point defects inα-Fe

Christophe Domain、Charlotte Becquart、J. Foct2004-04-19OpenAlex

The behavior of carbon and nitrogen atoms in iron based solid solution is studied by ab initio density-functional-theory calculations. The interaction of a C or a N atom in $\ensuremath{\alpha}$-Fe with a vacancy, other C or N interstitials as well as self-interstitial atoms is discussed and compared to known experime…

Hydrogen embrittlement and corrosion behaviors in metalsMetal and Thin Film MechanicsFusion materials and technologies

Band structure effects in nitrogen K-edge resonant inelastic X ray scattering from GaN

V. N. Strocov、T. Schmitt、J. -E. Rubensson 等 6 位作者2004-04-18arXiv

Systematic experimental data on resonant inelastic X-ray scattering (RIXS) in GaN near the N K-edge are presented for the first time. Excitation energy dependence of the spectral structures manifests the band structure effects originating from momentum selectivity of the RIXS process. This finding allows obtaining k-r…

Materials Science

Anisotropy of superconductivity of as-grown MgB$_2$ thin films by molecular beam epitaxy

Y. Harada、M. Udsuka、Y. Nakanishi 等 4 位作者2004-04-18arXiv

Superconducting thin films of magnesium diboride (MgB$_2$) were prepared on MgO (001) substrate by a molecular beam epitaxy (MBE) method with the co-evaporation conditions of low deposition rate in ultra-high vacuum. The structural and physical properties of the films were studied by RHEED, XRD, XPS, resistivity and m…

SuperconductivityMaterials Science

Growth and spin-resolved photoelectron spectroscopy of the MgO/Fe(110) system

Yu. S. Dedkov、M. Fonin、U. Rüdiger 等 4 位作者2004-04-18arXiv

Electronic and structural properties of ultrathin MgO layers grown on epitaxial Fe(110) films were investigated at room temperature by means of spin-resolved photoelectron spectroscopy, Auger-electron spectroscopy, and low energy electron diffraction. The spin polarization at the Fermi level of the Fe(110) film decrea…

Materials Science

A dimethyl sulfoxide/chloroform clathrate of (dimethyl sulfoxide)(tetraphenylporphyrinato)zinc(II)

M. Vinodu、Israel Goldberg2004-04-17Acta Crystallographica Section E Structure Reports Online

The title compound, [Zn(C44H28N4)(C2H6OS)]·0.79C2H6OS·0.21CHCl3, crystallizes as a sulfoxide–chloro­form true clathrate. The main residue, (di­methyl sulfoxide)(tetra­phenyl­porphyrinato)­zinc(II), is a five-coordinate zinc–porphyrin complex, with di­methyl sulfoxide as an axial ligand. The crystal structure is charac…

Supramolecular Chemistry and ComplexesMolecular Sensors and Ion DetectionPorphyrin and Phthalocyanine Chemistry

Development of a Set of Simple Bacterial Biosensors for Quantitative and Rapid Measurements of Arsenite and Arsenate in Potable Water

Judith Stocker、Denisa Balluch、Monika Gsell 等 7 位作者2004-04-17Environmental Science & Technology

ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTDevelopment of a Set of Simple Bacterial Biosensors for Quantitative and Rapid Measurements of Arsenite and Arsenate in Potable WaterJudith Stocker, Denisa Balluch, Monika Gsell, Jessika Feliciano, Sylvia Daunert, Khurseed A. Malik, and Jan Roelof van der Meer*Ci…

bioluminescence and chemiluminescence researchDiatoms and Algae ResearchAnalytical Chemistry and Sensors

Simultaneous Catalytic Reduction of NOX and N2O in an In/Al2O3−Ru/Al2O3 Dual-Bed Reactor in the Presence of SO2 and H2O

George E. Marnellos、Evangelos A. Efthimiadis、I.A. Vasalos2004-04-17Industrial & Engineering Chemistry Research

The simultaneous catalytic reduction of both NO X and N 2 O in excess O 2 using propene as the reductant was studied in the absence and in the presence of 10% H 2 O and 50 ppm SO 2 . Reduction took place in a dual-bed catalytic reactor consisting of In/Al 2 O 3 in the upper layer and of Ru/Al 2 O 3 in the lower one. T…

Catalysis and Oxidation ReactionsCatalytic Processes in Materials ScienceIndustrial Gas Emission Control

Near-Field Optical Addressing of Luminescent Photoswitchable Supramolecular Systems Embedded in Inert Polymer Matrices

Violetta Ferri、Marco Scoponi、Carlo Alberto Bignozzi 等 7 位作者2004-04-17Nano Letters

Optical recording and luminescence readout of novel covalently linked photochrome/luminophore supramolecular complexes has been demonstrated by near-field scanning optical microscopy (NSOM). Localized UV irradiation of these complexes dispersed in polymeric matrices resulted in photoinduced state switching and a conco…

Advanced Fluorescence Microscopy TechniquesPhotochromic and Fluorescence ChemistryLuminescence and Fluorescent Materials

Ring−Chain Equilibrium in Reversibly Associated Polymer Solutions: Monte Carlo Simulations

Chun-Chung Chen、Elena E. Dormidontova2004-04-17Macromolecules

Living polymers formed by reversible association of spacers (oligomers) terminated by one donor and one acceptor group at the ends are studied by means of Monte Carlo simulations (using the bond-fluctuation model). To account for the different chemical nature of the associating groups and spacers, we considered three…

Material Dynamics and PropertiesPolymer Surface Interaction StudiesSurfactants and Colloidal Systems

Permanent Trapping of CO 2 in Single-Walled Carbon Nanotubes Synthesized by the HiPco Process

Christopher Matranga、Bradley Bockrath2004-04-17The Journal of Physical Chemistry B

Infrared spectroscopy is used to study trapped and physisorbed CO2 in single-walled carbon nanotube bundles (SWNTs) synthesized by the HiPco process. CO2 is entrapped within the SWNTs by acid oxidation of the unpurified sample followed by vacuum heating to 700 K. The trapped CO2 has a single nu3 mode at 2327 cm-1, is…

Graphene research and applicationsFullerene Chemistry and ApplicationsCarbon Nanotubes in Composites

The confined-to-bulk dynamics transition of polymer melts in nanoscopic pores of solid matrices with varying pore diameter

Nail Fatkullin、Rainer Kimmich、Elmar Fischer 等 6 位作者2004-04-17New Journal of Physics

The confinement of polymer melts in nanoscopic pores leads to chain dynamics significantly different from bulk behaviour. This so-called 'corset effect' occurs both above and below the critical molecular mass and induces dynamic features as predicted for reptation. The confined-to-bulk dynamics crossover is treated an…

Phase Equilibria and ThermodynamicsRheology and Fluid Dynamics StudiesMaterial Dynamics and Properties

Temperature-dependent optical properties of hexagonal and cubic MgxZn1 xO thin-film alloys

N B Chen、H. Z. Wu、D.J. Qiu 等 6 位作者2004-04-17Journal of Physics Condensed Matter

Both hexagonal and cubic films were grown on c -plane (0001) sapphire substrate at low temperature. X-ray diffraction measurements show that the cubic Mg x Zn 1− x O films grow along the [111] direction while the hexagonal ZnO films grow along [0001]. The temperature-dependent optical properties of Mg x Zn 1− x O film…

Copper-based nanomaterials and applicationsGa2O3 and related materialsZnO doping and properties

Organocatalysis of Asymmetric Epoxidation Mediated by Iminium Salts under Nonaqueous Conditions

Philip C. Bulman Page、David Barros、Benjamin R. Buckley 等 5 位作者2004-04-17The Journal of Organic Chemistry

The first nonaqueous conditions are described for catalytic asymmetric epoxidation mediated by iminium salt organocatalysts, providing ee values of up to 67%.

Porphyrin and Phthalocyanine ChemistryOrganic Chemistry Cycloaddition ReactionsMetal-Catalyzed Oxygenation Mechanisms

The Transesterification of Dimethyl Carbonate with Phenol over Mg−Al-hydrotalcite Catalyst

Mei Fuming、Pei Zhi、LI Guang-xing2004-04-17Organic Process Research & Development

The production of diphenyl carbonate (DPC) by the transesterification of dimethyl carbonate (DMC) with phenol was performed using a variety of solid catalysts. Mg−Al-hydrotalcite was found to have a high activity for this transesterification. A 14.7% yield of DPC and an 11.6% yield of methylphenyl carbonate (MPC) base…

Carbon dioxide utilization in catalysisChemical Synthesis and ReactionsLayered Double Hydroxides Synthesis and Applications

Low-temperature preparation of Na0.5Bi0.5TiO3nanowhiskers by a sol–gel–hydrothermal method

Jing Bing Liu、Hao Wang、YuDong Hou 等 6 位作者2004-04-17Nanotechnology

Na 0.5 Bi 0.5 TiO 3 (NBT) nanowhiskers with diameters of 20 nm and lengths of 300 nm have been prepared at low temperature by using a sol–gel–hydrothermal technique, which combined the conventional sol–gel process and the hydrothermal method. The reaction conditions such as alkali concentration and temperature were in…

Layered Double Hydroxides Synthesis and ApplicationsFerroelectric and Piezoelectric MaterialsThermal Expansion and Ionic Conductivity