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The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme

Mauro Ferrero、Bartolomeo Civalleri、Michel Rérat 等 5 位作者2009-12-04The Journal of Chemical Physics

The static polarizability alpha and first hyperpolarizability beta tensors of crystalline urea and the corresponding first-(chi((1))) and second-(chi((2))) susceptibilities are calculated and compared to the same quantities obtained for the molecule by using the same code (a development version of CRYSTAL), basis set,…

Advanced Chemical Physics StudiesNonlinear Optical Materials ResearchInorganic Fluorides and Related Compounds

Detection and Quantification of DNA Adsorbed on Solid Surfaces by Using Liquid Crystals

Chih‐Hsin Chen、Kun‐Lin Yang2009-12-04Langmuir

Conventional DNA detection is often accomplished by using UV-vis or fluorescence spectrometry, which requires at least 1 microL of DNA solution. Herein, we report a label-free, liquid-crystal (LC)-based DNA quantification method that is suitable for characterizing DNA solution volumes of <1 microL. The detection princ…

Liquid Crystal Research AdvancementsPhotonic Crystals and ApplicationsPlant Reproductive Biology

Luminescent Mechanochromic Sensors Based on Poly(vinylidene fluoride) and Excimer‐Forming p‐Phenylene Vinylene Dyes

Joseph Lott、Christoph Weder2009-12-04Macromolecular Chemistry and Physics

Abstract Cyano‐substituted excimer‐forming oligo(phenylene vinylene) dyes (cyano‐OPVs) with terminal alkyl tails of different length were blended with two fluorinated host polymers with similar chemical composition but differing crystallinity. These blends were used to fabricate luminogenic mechanochromic thin films,…

Luminescence and Fluorescent MaterialsPhotochromic and Fluorescence ChemistryPolydiacetylene-based materials and applications

Folding and self-assembling with β-oligomers based on (1R,2S)-2-aminocyclobutane-1-carboxylic acid

Elisabeth Torres、Esther Gorrea、Kepa K. Burusco 等 14 位作者2009-12-04Organic & Biomolecular Chemistry

Improved methodologies are provided to synthesize (1R,2S)-2-aminocyclobutane-1-carboxylic acid derivatives and their incorporation into beta-peptides of 2-8 residues bearing different N-protecting groups. The conformational analysis of these oligomers has been carried out by using experimental techniques along with th…

Chemical Synthesis and AnalysisAntimicrobial Peptides and ActivitiesSupramolecular Self-Assembly in Materials

Quantitative analysis of density-dependent transport in tetramethyltetraselenafulvalene single-crystal transistors: Intrinsic properties and trapping

Hangxing Xie、H. Alves、Alberto F. Morpurgo2009-12-04Physical Review B

We perform a combined experimental and theoretical study of tetramethyltetraselenafulvalene (TMTSF) single-crystal field-effect transistors, whose electrical characteristics exhibit clear signatures of the intrinsic transport properties of the material. We present a simple, well-defined model based on physical paramet…

Perovskite Materials and ApplicationsThin-Film Transistor TechnologiesOrganic and Molecular Conductors Research

Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions

Melanie Nößler、Roland Mitrić、Vlasta Bonačić‐Koutecký 等 6 位作者2009-12-04Angewandte Chemie International Edition

One more, one less: Radical centers are generated in binary neutral zirconium oxide clusters by replacing one Zr atom in single-metal cationic and anionic clusters with radical oxygen centers by an atom that has one less (Sc) or one more electron (Nb). This study reveals that these isoelectronic systems promote simila…

Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions

Highly Selective Acylation of Dimethylamine Mediated by Oxygen Atoms on Metallic Gold Surfaces

Bingjun Xu、Ling Zhou、R. J. Madix 等 4 位作者2009-12-04Angewandte Chemie International Edition

Completely coupled: The acylation of dimethylamine through coupling to formaldehyde occurs with almost 100 % selectivity at low coverage of adsorbed O atoms on metallic gold and with a low activation energy. Oxygen creates an active intermediate (CH3)2N(a) , which attacks the carbonyl carbon of the aldehyde (see pictu…

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsNanomaterials for catalytic reactions

On the Electronic Structure of NiII Complexes That Feature Chelating Bisguanidine Ligands

P. Roquette、A. Maronna、Anastasia Peters 等 9 位作者2009-12-04Chemistry - A European Journal

In this work we report on the syntheses and properties of several new Ni complexes featuring the chelating bisguanidines bis(tetramethylguanidino)benzene (btmgb), bis(tetramethylguanidino)naphthalene (btmgn), and bis(tetramethylguanidino)biphenyl (btmgbp) as ligands. All complexes were structurally characterized by si…

Magnetism in coordination complexesMetal-Catalyzed Oxygenation MechanismsCO2 Reduction Techniques and Catalysts

Anisotropic Particle Synthesis Inside Droplet Templates on Superhydrophobic Surfaces

Vinayak Rastogi、Antonio A. Garcı́a、Manuel Márquez 等 4 位作者2009-12-04Macromolecular Rapid Communications

We demonstrate how droplet templates dispensed on superhydrophobic substrates can be used to fabricate both shape-anisotropic ("doughnut") and composition-anisotropic ("patchy magnetic") supraparticles. The macroscopic shape of the closely-packed particle assemblies is guided by the droplet meniscus. Aqueous droplets…

Nanomaterials and Printing TechnologiesPickering emulsions and particle stabilizationElectrowetting and Microfluidic Technologies

A Dynamically Inverting π‐Bowl Complex

Toru Amaya、Wenzhen Wang、Hiroyuki Sakane 等 5 位作者2009-12-04Angewandte Chemie International Edition

The super bowl: The dynamic inversion behaviour of [CpRu(η6-sumanene)]PF6 (see picture; sumanene=C21H12) was investigated in solution by NMR studies. This result, the first elucidation of bowl-to-bowl inversion in π-bowl transition metal complexes, is solvent- and temperature-dependent.

Organometallic Complex Synthesis and CatalysisMagnetism in coordination complexesAdvanced NMR Techniques and Applications

Dissolution of Microcrystalline Cellulose in Phosphoric Acid—Molecular Changes and Kinetics

Junhua Zhang、Jingqiang Zhang、Lu Lin 等 8 位作者2009-12-04Molecules

In this study, we aimed to dissolve microcrystalline cellulose (MCC) with phosphoric acid to obtain high-quality fermentable saccharides. MCC was directly dissolved in phosphoric acid (the concentration was 83%) for 10 hours at temperatures of 30, 50, and 70 degrees C. The structural changes of MCC were determined in…

Biofuel production and bioconversionAdvanced Cellulose Research StudiesPolysaccharides and Plant Cell Walls

All-Plastic Electrochemical Transistor for Glucose Sensing Using a Ferrocene Mediator

Na Young Shim、Daniel A. Bernards、Daniel J. Macaya 等 7 位作者2009-12-04Sensors

We demonstrate a glucose sensor based on an organic electrochemical transistor (OECT) in which the channel, source, drain, and gate electrodes are made from the conducting polymer poly(3,4-ethylenedioxythiophene) doped with poly(styrene sulfonate) (PEDOT:PSS). The OECT employs a ferrocene mediator to shuttle electrons…

Electrochemical sensors and biosensorsConducting polymers and applicationsAnalytical Chemistry and Sensors

Evaluation of the Structure of Monofilament PET Woven Fabrics and their UV Protection Properties

Krste Dimitrovski、Franci Sluga、Raša Urbas2009-12-04Textile Research Journal

The importance of protection against ultraviolet radiation (UV) is increasing daily. The dependence of the UV protection level on different clothes is determined by the shape and design of fabrics, and especially by their construction parameters. The fabric structure represents an important factor which is in most cas…

Mechanical Behavior of CompositesTextile materials and evaluationsStructural Analysis of Composite Materials

CdSe Nanotube Arrays on ITO via Aligned ZnO Nanorods Templating

Minjie Zhou、Haojun Zhu、Xina Wang 等 8 位作者2009-12-04Chemistry of Materials

Using a ZnO nanorod array as the template, vertically aligned CdSe nanotubes have been demonstrated on indium tin oxide (ITO) glass in large scale. The wall thickness of the nanotube is tunable and can be increased until the formation of a continuous porous CdSe network. Detailed morphological and structural character…

ZnO doping and propertiesQuantum Dots Synthesis And PropertiesNanowire Synthesis and Applications

Transforming Anaerobic Adhesives into Highly Durable and Abrasion Resistant Superhydrophobic Organoclay Nanocomposite Films: A New Hybrid Spray Adhesive for Tough Superhydrophobicity

Ilker S. Bayer、Andrea M. Brown、Adam Steele 等 4 位作者2009-12-04Applied Physics Express

The authors report fabrication of tough nanostructured self-cleaning superhydrophobic polymer-organoclay films from anaerobic acrylic adhesives displaying strong adhesion to metal surfaces. Both industrial and bio-grade anaerobic adhesives such as bone cements could be used. Montmorillonite clay filled anaerobic adhes…

Surface Modification and SuperhydrophobicityPolymer Surface Interaction StudiesAdhesion, Friction, and Surface Interactions

Aromatic Ring-Fused BODIPY-Based Conjugated Polymers Exhibiting Narrow Near-Infrared Emission Bands

Atsushi Nagai、Yoshiki Chujo2009-12-04Macromolecules

Three conjugated copolymers, consisted of alternating p -phenylene-ethynylene and boron di(iso)indomethene units in the backbone, were synthesized via palladium-catalyzed Sonogashira coupling reaction of 1,4-diethynyl-2,5-dihexadecyloxybenzene and three diiodophenyl-fused BODIPY monomers. The structures and properties…

Organic Electronics and PhotovoltaicsLuminescence and Fluorescent MaterialsPolydiacetylene-based materials and applications

Importance of conduction electron correlation in a Kondo lattice, Ce2CoSi3

Swapnil Patil、Sudhir Pandey、V. R. R. Medicherla 等 7 位作者2009-12-04arXiv

Kondo systems are usually described by the interaction of strong correlation induced local moment with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic structure of a Kondo lattice compound, Ce$_2$CoSi$_3$, using high resolution ph…

Materials ScienceStrongly Correlated Electrons

Well-width dependence of valley splitting in Si/SiGe quantum wells

Kohei Sasaki、Ryuichi Masutomi、Kiyohiko Toyama 等 6 位作者2009-12-04arXiv

The valley splitting in Si two-dimensional electron systems is studied using Si/SiGe single quantum wells (QWs) with different well widths. The energy gaps for 4 and 5.3 nm QWs, obtained from the temperature dependence of the longitudinal resistivity at the Landau level filling factor $ν=1$, are much larger than those…

Mesoscale and Nanoscale PhysicsMaterials Science

First-principles study of the formation and migration of native defects inNaAlH4

G.B. Wilson-Short、Anderson Janotti、Khang Hoang 等 5 位作者2009-12-04Physical Review B

We present a first-principles study of native defects in ${\text{NaAlH}}_{4}$. Our analysis indicates that the structure and energetics of these defects can be interpreted in terms of elementary building blocks, which include ${V}_{{\text{AlH}}_{4}}^{+}$, ${V}_{\text{Na}}^{\ensuremath{-}}$, ${V}_{\text{H}}^{+}$, ${\te…

Hydrogen Storage and MaterialsNuclear Materials and PropertiesThermal Expansion and Ionic Conductivity

Changes in optically stimulated luminescent dosimeter (OSLD) dosimetric characteristics with accumulated dose

Paul A. Jursinic2009-12-04Medical Physics

PURPOSE: A new type of in vivo dosimeter, an optically stimulated luminescent dosimeter (OSLD), has now become commercially available for clinical use. The OSLD is a plastic disk infused with aluminum oxide doped with carbon (Al2O3:C). Crystals of Al2O3:C, when exposed to ionizing radiation, store energy that is relea…

Luminescence Properties of Advanced MaterialsRadiation Therapy and DosimetryRadiation Effects and Dosimetry