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Libxc: a library of exchange and correlation functionals for density functional theory

Miguel A. L. Marques、Micael J. T. Oliveira、Tobias Burnus2012-06-28arXiv

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared…

Materials Sciencephysics.comp-ph

Ground-State Thermodynamics of Bistable Redox-Active Donor–Acceptor Mechanically Interlocked Molecules

Albert C. Fahrenbach、Carson J. Bruns、Dennis Cao 等 4 位作者2012-06-28Accounts of Chemical Research

Fashioned through billions of years of evolution, biological molecular machines, such as ATP synthase, myosin, and kinesin, use the intricate relative motions of their components to drive some of life's most essential processes. Having control over the motions in molecules is imperative for life to function, and many…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryATP Synthase and ATPases Research

Concise Review: Tissue-Engineered Vascular Grafts for Cardiac Surgery: Past, Present, and Future

Hirotsugu Kurobe、Mark W. Maxfield、Christopher K. Breuer 等 4 位作者2012-06-28Stem Cells Translational Medicine

In surgical repair for heart or vascular disease, it is often necessary to implant conduits or correct tissue defects. The most commonly used graft materials to date are (a) artificial grafts; (b) autologous tissues, such as pericardium and saphenous vein; (c) allografts; and (d) xenografts. However, none of these fou…

Electrospun Nanofibers in Biomedical ApplicationsTissue Engineering and Regenerative MedicineGraphene and Nanomaterials Applications

Synthesis, characterization and photocatalytic evaluation of visible light activated C-doped TiO2nanoparticles

Guanglong Liu、Changseok Han、Miguel Pelaez 等 12 位作者2012-06-28Nanotechnology

We have demonstrated heterogeneous photocatalytic degradation of microcystin-LR (MC-LR) by visible light activated carbon doped TiO(2) (C-TiO(2)) nanoparticles, synthesized by a modified sol-gel route based on the self-assembly technique exploiting oleic acid as a pore directing agent and carbon source. The C-TiO(2) n…

TiO2 Photocatalysis and Solar CellsAdvanced Photocatalysis TechniquesAdvanced Nanomaterials in Catalysis

Solution Synthesis of Ultrathin Single-Crystalline SnS Nanoribbons for Photodetectors via Phase Transition and Surface Processing

Zhengtao Deng、Di Cao、Jin He 等 6 位作者2012-06-28ACS Nano

We report the solution-phase synthesis and surface processing of ~2-5 μm long single-crystalline IV-VI tin(II) sulfide (SnS) ultrathin nanoribbons, with thicknesses down to 10 nm, and their use in single nanoribbon based photodetectors. The SnS nanoribbons grow via a metastable-to-stable phase transition from zinc ble…

Perovskite Materials and ApplicationsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

A Solid‐State Plasmonic Solar Cell via Metal Nanoparticle Self‐Assembly

Philipp Reineck、George P. Lee、Delia Brick 等 6 位作者2012-06-28Advanced Materials

Sustainable plasmonic photocurrents are generated by gold and silver nanoparticles, located at a TiO2/hole conductor interface. The spectral photocurrent response closely follows the surface plasmon absorption bands of the metal particles. A simple nanoparticle self-assembly method for the solar cell fabrication is pr…

Gold and Silver Nanoparticles Synthesis and ApplicationsQuantum Dots Synthesis And PropertiesCopper-based nanomaterials and applications

Synthesis and Characterization of Graphene Thin Films by Chemical Reduction of Exfoliated and Intercalated Graphite Oxide

Force Tefo Thema、Makwena J. Moloto、Ezekiel Dixon Dikio 等 7 位作者2012-06-28Journal of Chemistry

Commercial flakes of graphite were prepared into functionalized graphene oxide (GO) by chemical treatment. After the exfoliation and intercalation of graphene into functionalized graphene oxide that formed stable colloidal dispersion in polar aprotic solvent, the reduction process was undertaken by continuous stirring…

Advancements in Battery MaterialsGraphene research and applicationsGraphene and Nanomaterials Applications

Prospects for Non-Rare Earth Permanent Magnets for Traction Motors and Generators

M. J. Kramer、R. W. McCallum、I. A. Anderson 等 4 位作者2012-06-28OpenAlex

With the advent of high-flux density permanent magnets based on rare earth elements such as neodymium (Nd) in the 1980s, permanent magnet-based electric machines had a clear performance and cost advantage over induction machines when weight and size were factors such as in hybrid electric vehicles and wind turbines. H…

Electric Motor Design and AnalysisHydrogen Storage and MaterialsMagnetic Properties of Alloys

Hybrid Nanostructures for Energy Storage Applications

Arava Leela Mohana Reddy、Sanketh R. Gowda、Manikoth M. Shaijumon 等 4 位作者2012-06-28OpenAlex

Materials engineering plays a key role in the field of energy storage. In particular, engineering materials at the nanoscale offers unique properties resulting in high performance electrodes and electrolytes in various energy storage devices. Consequently, considerable efforts have been made in recent years to fulfill…

Advancements in Battery MaterialsSupercapacitor Materials and FabricationAdvanced battery technologies research

Functional Gold Nanorods: Synthesis, Self‐Assembly, and Sensing Applications

Leonid Vigderman、Bishnu P. Khanal、Eugene R. Zubarev2012-06-28OpenAlex

Gold nanorods have received much attention due to their unique optical and electronic properties which are dependent on their shape, size, and aspect ratio. This article covers in detail the synthesis, functionalization, self-assembly, and sensing applications of gold nanorods. The synthesis of three major types of ro…

Gold and Silver Nanoparticles Synthesis and ApplicationsNanocluster Synthesis and ApplicationsAdvanced Nanomaterials in Catalysis

Thermal invisibility through geometrical transformation: a segmented cloaking approach

Ean Hin Ooi、В. В. Попов2012-06-27WIT transactions on engineering sciences

Thermal invisibility through geometrical transformation can be achieved; however, the required materials would be inhomogeneous and thermally anisotropic. The difficulty in manufacturing materials that are inhomogeneous and thermally anisotropic in the desired way, has been a major obstacle in the fabrication of a the…

Metamaterials and Metasurfaces ApplicationsAdvanced Materials and MechanicsQuasicrystal Structures and Properties

Formation of zinc oxide films using submicron zinc particle dispersions

Meena Rajachidambaram、Tamás Varga、Libor Kovařík 等 9 位作者2012-06-27Journal of Vacuum Science & Technology B Nanotechnology and Microelectronics Materials Processing Measurement and Phenomena

The thermal oxidation of submicron metallic Zn particles was studied as a method to form nanostructured ZnO films. The particles used for this work were characterized by electron microscopy, x ray diffraction, and thermal analysis to evaluate the Zn-ZnO core shell structure, surface morphology, and oxidation character…

ZnO doping and propertiesGas Sensing Nanomaterials and SensorsTransition Metal Oxide Nanomaterials

Structure and morphology of electrospun collagen blends

Sherry Wang、Angana Banerjee、Blair Matarlo 等 7 位作者2012-06-27Bioinspired Biomimetic and Nanobiomaterials

Electrospinning collagen with a synthetic polymer has been frequently investigated as a method of fabricating composite micro and nanofibers for tissue engineering applications. Using trifluoroacetic acid as a solvent for collagen and poly(L-lactic acid) (PLLA), electrospun fibers were well formed, and the filament su…

Electrospun Nanofibers in Biomedical ApplicationsSilk-based biomaterials and applicationsCollagen: Extraction and Characterization

Pulsed cathodoluminescence of calcite crystals of various origins

В. М. Лисицын、Е. Ф. Полисадова、Damir Valiev2012-06-27Inorganic Materials

We have studied the luminescence of calcites from phlogopite-calcite veins, marbles, leucogranites, apatite-calcite ores, and carbonatites in the spectral range 300–800 nm under excitation with nanosecond electron pulses at an electron beam current density of ∼10 A/cm 2 . All of the calcite varieties have a fast emiss…

Luminescence Properties of Advanced MaterialsGlass properties and applicationsMineralogy and Gemology Studies

Morphological Study on Porous Silicon Carbide Membrane Fabricated by Double-Step Electrochemical Etching

Takuma Omiya、Akira Tanaka、M. Shimomura2012-06-27Japanese Journal of Applied Physics

The structure of porous silicon carbide membranes that peeled off spontaneously during electrochemical etching was studied. They were fabricated from n-type 6H SiC(0001) wafers by a double-step electrochemical etching process in a hydrofluoric electrolyte. Nanoporous membranes were obtained after double-step etching w…

Silicon Carbide Semiconductor TechnologiesSemiconductor materials and devicesSilicon Nanostructures and Photoluminescence

Heterogeneous crystallization in colloids and complex plasmas: the role of binary mobilities

Hartmut Löwen、Elshad Allahyarov、A. V. Ivlev 等 4 位作者2012-06-27Journal of Physics Condensed Matter

Both charged colloidal suspensions and complex (dusty) plasmas represent classical many-body strongly coupled Coulomb systems. Here we discuss their basic properties and focus on their heterogeneous crystallization from an undercooled melt. In particular, a model with different mobilities is proposed which is realizab…

Material Dynamics and PropertiesTheoretical and Computational PhysicsElectrostatics and Colloid Interactions

Investigation of photophysical and photochemical properties of octa-substituted double-decker rare-earth metallophthalocyanine complexes

İlke Gürol、Mahmut Durmuş、Vefa Ahsen2012-06-27Journal of Porphyrins and Phthalocyanines

For the first time, bis[octakis-(2,2,3,3-tetrafluoropropoxy)phthalocyaninato] rare-earth metal(III) double-decker phthalocyanine complexes (Pc 2 Sm, Pc 2 Eu, Pc 2 Gd, Pc 2 Dy and Pc 2 Lu) are synthesized. The new phthalocyanine complexes are characterized using mass, FT-IR and UV-vis spectroscopic techniques as well a…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryPhotodynamic Therapy Research Studies

Merging of Confocal and Caging Technologies: Selective Three‐Color Communication with Profluorescent Reporters

Melanie A. Priestman、Thomas A. Shell、Liang Sun 等 5 位作者2012-06-27Angewandte Chemie

Spaltung auf Kommando: Signalwege haben oft eine wichtige Raum-Zeit-Komponente, die sich am besten mit lichtaktivierbaren Reagentien untersuchen lässt. Drei separate photolabile Einheiten, die auf Licht unterschiedlicher Wellenlänge (360, 440 bzw. 560 nm) reagieren, wurden synthetisiert und geprüft. Das Dreifarbensyst…

Photochromic and Fluorescence ChemistryPhotoreceptor and optogenetics researchbioluminescence and chemiluminescence research

The Synthesis and Evaluation ofN-carbonyl Piperazine as a Hydrochloric Acid Corrosion Inhibitor for High Protective 13Cr Steel in an Oil Field

J. T. Zhang、Zongwu Bai、Jun Zhao 等 5 位作者2012-06-27Petroleum Science and Technology

A new inhibitor—N-carbonyl piperazine aimed at anticorrosion of high protective 13Cr steel was synthesized by electrochemistry together with ionic liquid. Its molecule structure was analyzed by gas chromatography/mass spectrometry and infrared spectroscopy. On that base, the inhibition mechanism of N-carbonyl piperazi…

Corrosion Behavior and InhibitionHydrogen embrittlement and corrosion behaviors in metalsConcrete Corrosion and Durability

Dimensional crossover of thermal conductance in graphene nanoribbons: a first-principles approach

Jian Wang、Xiaoming Wang、Yunfei Chen 等 4 位作者2012-06-27Journal of Physics Condensed Matter

First-principles density-functional calculations are performed to investigate the thermal transport properties in graphene nanoribbons (GNRs). The dimensional crossover of thermal conductance from one to two dimensions (2D) is clearly demonstrated with increasing ribbon width. The thermal conductance of GNRs of a few…

Graphene research and applicationsThermal properties of materialsThermal Radiation and Cooling Technologies