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Comparisons of NMR Spectral Quality and Success in Crystallization Demonstrate that NMR and X-ray Crystallography Are Complementary Methods for Small Protein Structure Determination

David A. Snyder、Yang Chen、Natalia G. Denissova 等 16 位作者2005-11-08Journal of the American Chemical Society

X-ray crystallography and NMR spectroscopy provide the only sources of experimental data from which protein structures can be analyzed at high or even atomic resolution. The degree to which these methods complement each other as sources of structural knowledge is a matter of debate; it is often proposed that small pro…

Protein Structure and DynamicsMetabolomics and Mass Spectrometry StudiesEnzyme Structure and Function

Density functional theory for the freezing of soft-core fluids

Andrew J. Archer2005-11-08Physical Review E

We present a simple density functional theory for the solid phases of systems of particles interacting via soft-core potentials. In particular, we apply the theory to particles interacting via repulsive point Yukawa and Gaussian pair potentials. We find qualitative agreement with the established phase diagrams for the…

Material Dynamics and PropertiesTheoretical and Computational PhysicsElectrostatics and Colloid Interactions

Fringing-field minimization in liquid-crystal-based high-resolution switchable gratings

Lanlan Gu、Xiaonan Chen、Wei Jiang 等 5 位作者2005-11-08Applied Physics Letters

A liquid-crystal (LC)-based high-resolution switchable grating is proposed by using a double-sided structure, where striped electrodes are patterned on both sides of the LC cell. A unique biasing configuration is employed to successfully minimize the distortion of the LC director profile due to the fringing-field effe…

Liquid Crystal Research AdvancementsPhotorefractive and Nonlinear OpticsAdvanced Optical Imaging Technologies

Photoinduced Volume Changes in Amorphous Selenium

József Hegedüs、K. Koháry、D. G. Pettifor 等 5 位作者2005-11-08Physical Review Letters

We have modeled the photoinduced volume change in amorphous selenium. After photon absorption, we treated the excited electron and hole independently within the framework of the tight-binding formalism. We found covalent bond breaking in amorphous networks with photoinduced excited electrons, whereas excited holes con…

Quantum Dots Synthesis And PropertiesGlass properties and applicationsPhase-change materials and chalcogenides

Self-assembled morphologies of monotethered polyhedral oligomeric silsesquioxane nanocubes from computer simulation

Xi Zhang、Elaine R. Chan、Sharon C. Glotzer2005-11-08The Journal of Chemical Physics

Self-assembly of functionalized nanoscale building blocks is a promising strategy for "bottom-up" materials design. Recent experiments have demonstrated that the self-assembly of polyhedral oligomeric silsesquioxane (POSS) "nanocubes" functionalized with organic tethers can be utilized to synthesize novel materials wi…

Advanced Polymer Synthesis and CharacterizationPolymer Surface Interaction StudiesSilicone and Siloxane Chemistry

Evolution of Surface Morphologies in Multivariant Assemblies of Surface-Tethered Diblock Copolymers after Selective Solvent Treatment

M. Tomlinson、Jan Genzer2005-11-08Langmuir

We study systematically the topography behavior of PHEMA-b-PMMA block as a function of the PHEMA and PMMA block lengths after selectively collapsing the top (PMMA) block by using surface-anchored assemblies of poly(2-hydroxyethyl methacrylate-b-methyl methacrylate), PHEMA-b-PMMA, block copolymer with orthogonally vary…

Advanced Polymer Synthesis and CharacterizationBlock Copolymer Self-AssemblyPickering emulsions and particle stabilization

VARIATIONS IN THE SUBSTITUTED 3‐LINKED MANNANS CLOSELY ASSOCIATED WITH THE SILICIFIED WALLS OF DIATOMS1

Anthony Chiovitti、Ruth E. Harper、Anusuya Willis 等 6 位作者2005-11-08Journal of Phycology

The polysaccharides from cleaned frustules of the diatoms Pinnularia viridis (Nitzsch) Ehrenberg, Craspedostauros australis Cox, Thalassiosira pseudonana Hasle et Heimdal, and Nitzschia navis‐varingica Lundholm et Moestrup were extracted with hot alkali that dissolved the silica and were characterized by constituent s…

Marine and coastal ecosystemsAquatic Ecosystems and Phytoplankton DynamicsDiatoms and Algae Research

Supramolecular order of stilbenoid dendrons: importance of weak interactions

Matthias Lehmann、Christiane Köhn、Herbert Meier 等 5 位作者2005-11-08Journal of Materials Chemistry

Stilbenoid dendrons with various donor and acceptor groups on the focal unit were synthesised by a Wittig–Horner reaction, starting from an aldehyde functionalised dendron and various substituted phosphonic acid esters. The target molecules are composed of meta-branched arms, two of them with extended conjugation (dis…

Liquid Crystal Research AdvancementsLuminescence and Fluorescent MaterialsSynthesis and Properties of Aromatic Compounds

Energy Transfer within Zn-Porphyrin Dendrimers: Study of the Singlet−Singlet Annihilation Kinetics

Jane Larsen、Ben Brüggemann、Tomáš Polı́vka 等 7 位作者2005-11-08The Journal of Physical Chemistry A

In this article, we explore energy transfer processes within a series of Zn-porphyrin-appended dendrimers by means of excitation intensity dependent transient absorption measurements. We report singlet-singlet annihilation on two distinct time scales of 18 +/- 5 ps and 130 +/- 10 ps in the dimer and the dendrimers. Th…

Porphyrin and Phthalocyanine ChemistryLuminescence and Fluorescent MaterialsDendrimers and Hyperbranched Polymers

Link between liquid structure and the nucleation barrier for icosahedral quasicrystal, polytetrahedral, and simple crystalline phases inTi−Zr−Nialloys: Verification of Frank’s hypothesis

Geun Woo Lee、A. K. Gangopadhyay、T. K. Croat 等 7 位作者2005-11-08Physical Review B

Comprehensive undercooling experiments on a large number of simple crystalline, polytetrahedral, and icosahedral quasicrystalline phase forming compositions in $\mathrm{Ti}\text{\ensuremath{-}}\mathrm{Zr}\text{\ensuremath{-}}\mathrm{Ni}$ alloys have been carried out using electrostatic levitation (ESL) techniques for…

Material Dynamics and PropertiesQuasicrystal Structures and Propertiesnanoparticles nucleation surface interactions

Improvement in hydrophilicity of PHBV films by plasma treatment

Yingjun Wang、Lingbin Lu、Yudong Zheng 等 4 位作者2005-11-08Journal of Biomedical Materials Research Part A

Poly(3-hydroxybutyrate-co-hydroxyvalerate) (PHBV) films were prepared by the solvent cast method. Oxygen and nitrogen plasma treatment were used to improve the hydrophilicity of the surface of PHBV films. The surface properties were characterized by contact angle measurement and X-ray photoelectron spectroscopy (XPS).…

biodegradable polymer synthesis and propertiesElectrospun Nanofibers in Biomedical ApplicationsTissue Engineering and Regenerative Medicine

Complexes of DNA Bases and Watson−Crick Base Pairs with Small Neutral Gold Clusters

Eugene S. Kryachko、F. Remacle2005-11-08The Journal of Physical Chemistry B

The nature of the DNA-gold interaction determines and differentiates the affinity of the nucleobases (adenine, thymine, guanine, and cytosine) to gold. Our preliminary computational study [Kryachko, E. S.; Remacle, F. Nano Lett. 2005, 5, 735] demonstrates that two major bonding factors govern this interaction: the anc…

Advanced biosensing and bioanalysis techniquesMolecular Junctions and NanostructuresNanocluster Synthesis and Applications

NMR and X-ray Crystallography, Complementary Tools in Structural Proteomics of Small Proteins

Adelinda Yee、Alexei Savchenko、Alexandr Ignachenko 等 12 位作者2005-11-08Journal of the American Chemical Society

NMR spectroscopy and X-ray crystallography, the two primary experimental methods for protein structure determination at high resolution, have different advantages and disadvantages in terms of sample preparation and data collection and analysis. It is therefore of interest to assess their complementarity when applied…

Protein Structure and DynamicsMass Spectrometry Techniques and ApplicationsEnzyme Structure and Function

Structural and electronic properties ofNi2MnGa

S. R. Barman、Soma Banik、Aparna Chakrabarti2005-11-08Physical Review B

The equilibrium structure and electronic properties of a ferromagnetic shape memory alloy ${\mathrm{Ni}}_{2}\mathrm{Mn}\mathrm{Ga}$ have been studied for both the martensitic and austenitic phases by the full potential linearized augmented plane wave method. We report the stable martensitic phase at $c∕a=0.97$ and the…

Magnetic and transport properties of perovskites and related materialsShape Memory Alloy TransformationsHeusler alloys: electronic and magnetic properties

Surface-enhanced Raman scattering from transition metals with special surface morphology and nanoparticle shape

Zhong‐Qun Tian、Zhilin Yang、Bin Ren 等 8 位作者2005-11-08Faraday Discussions

This discussion focuses on our recent approaches at aiming to optimize surface-enhanced Raman scattering (SERS) activity for transition metals (group VIII B elements), by intentionally fabricating desired surface nanostructures or synthesizing nanoparticles. The SERS activity of transition metals critically depends on…

Gold and Silver Nanoparticles Synthesis and ApplicationsPlasmonic and Surface Plasmon ResearchAnodic Oxide Films and Nanostructures

Quantum size effect in Pb(100) films: the role of symmetry and implication for film growth

Dengke Yu、Matthias Scheffler、Mats Persson2005-11-08arXiv

We show from density-functional calculations that Pb(100) thin films exhibit quantum size effect with a bilayer periodicity in film energies, film relaxations, and work functions, which originate from different symmetry of the stacking geometry of odd and even layer films. The bilayer periodicity of the film energy is…

Materials Science

Time-resolved intraband relaxation of strongly confined electrons and holes in colloidal PbSe nanocrystals

Jeffrey M. Harbold、Hui Du、Todd D. Krauss 等 6 位作者2005-11-08Physical Review B

The relaxation of strongly confined electrons and holes from higher excited states to their lowest excited states in colloidal PbSe nanocrystals has been time resolved using femtosecond transient absorption spectroscopy. In contrast to II-VI and III-V semiconductor nanocrystals, both electrons and holes are strongly c…

Gold and Silver Nanoparticles Synthesis and ApplicationsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

X-ray magnetic circular dichroism study of Re 5d magnetism in Sr2CrReO6

P. Majewski、S. Geprägs、O. Sanganas 等 8 位作者2005-11-08Applied Physics Letters

We have measured Re 5d spin and orbital magnetic moments in the ferrimagnetic double perovskite Sr2CrReO6 by x-ray magnetic circular dichroism at the L2,3 edges. In fair agreement with recent band structure calculations [G. Vaitheeswaran, V. Kanchana, and A. Delin, Appl. Phys. Lett. 86, 032513 (2005)], at the Re site…

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

Hall effect of quasi-hole gas in organic single-crystal transistors

J. Takeya、K. Tsukagoshi、Y. Aoyagi 等 5 位作者2005-11-08arXiv

Hall effect is detected in organic field-effect transistors, using appropriately shaped rubrene (C42H28) single crystals. It turned out that inverse Hall coefficient, having a positive sign, is close to the amount of electric-field induced charge upon the hole accumulation. The presence of the normal Hall effect means…

Materials Science

Raman Tensor Calculation for Magnesium Phthalocyanine

Jaroslav Tobik、Erio Tosatti2005-11-08arXiv

We present ab-initio density functional (DFT) calculations of the vibrational spectra of neutral Magnesium phthalocyanine (MgPc) molecule and of its Raman scattering intensities.

Materials Science