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First-Principles Calculation of Dielectric Response in Molecule-Based Materials

Henry M. Heitzer、Tobin J. Marks、Mark A. Ratner2013-06-04Journal of the American Chemical Society

The dielectric properties of materials are of fundamental significance to many chemical processes and the functioning of numerous solid-state device technologies. While experimental methods for measuring bulk dielectric constants are well-established, far less is known, either experimentally or theoretically, about th…

Organic Electronics and PhotovoltaicsConducting polymers and applicationsMolecular Junctions and Nanostructures

Effect of Molecule–Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly Modified Si

Omer Yaffe、Tal Ely、Rotem Har‐Lavan 等 9 位作者2013-06-04The Journal of Physical Chemistry C

High Resolution Image Download MS PowerPoint Slide We report on the passivation properties of molecularly modified, oxide-free Si(111) surfaces. The reaction of 1-alcohol with the H-passivated Si(111) surface can follow two possible paths, nucleophilic substitution (S N ) and radical chain reaction (RCR), depending on…

Semiconductor materials and devicesSilicon Nanostructures and PhotoluminescenceSemiconductor materials and interfaces

Efficient cytosolic delivery mediated by polymersomes facilely prepared from a degradable, amphiphilic, and amphoteric copolymer

Zhonghui Huang、Teng Wei、Longshan Liu 等 6 位作者2013-06-04Nanotechnology

To solve problems in polymersome preparation caused by liposolubility of copolymers and to improve the cytosolic delivery efficiency of polymersomes to drugs, a lipopolysaccharide-amine (LPSA) copolymer with amphotericity and amphiphilicity is developed. LPSA contains two hydrophilic oppositely charged blocks (anionic…

Nanoparticle-Based Drug DeliveryAdvanced Polymer Synthesis and CharacterizationRNA Interference and Gene Delivery

Continuous development of schemes for parallel computing of the electrostatics in biological systems: Implementation in DelPhi

Chuan Li、Marharyta Petukh、Lin Li 等 4 位作者2013-06-04Journal of Computational Chemistry

Due to the enormous importance of electrostatics in molecular biology, calculating the electrostatic potential and corresponding energies has become a standard computational approach for the study of biomolecules and nano-objects immersed in water and salt phase or other media. However, the electrostatics of large mac…

Protein Structure and DynamicsEnzyme Structure and FunctionQuantum-Dot Cellular Automata

A first-principles characterization of water adsorption on forsterite grains

Abu Asaduzzaman、S. Laref、Pierre A. Deymier 等 7 位作者2013-06-04Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences

Numerical simulations examining chemical interactions of water molecules with forsterite grains have demonstrated the efficacy of nebular gas adsorption as a viable mechanism for water delivery to the terrestrial planets. Nevertheless, a comprehensive picture detailing the water-adsorption mechanisms on forsterite is…

Astro and Planetary ScienceHigh-pressure geophysics and materialsCalcium Carbonate Crystallization and Inhibition

Efficient Charge Injection in p-Type Polymer Field-Effect Transistors with Low-Cost Molybdenum Electrodes through V 2 O 5 Interlayer

Kang‐Jun Baeg、Gwang-Tae Bae、Yong‐Young Noh2013-06-04ACS Applied Materials & Interfaces

Here we report high-performance polymer OFETs with a low-cost Mo source/drain electrode by efficient charge injection through the formation of a thermally deposited V2O5 thin film interlayer. A thermally deposited V2O5 interlayer is formed between a regioregular poly(3-hexylthiophene) (rr-P3HT) or a p-type polymer sem…

Organic Electronics and PhotovoltaicsAdvanced Memory and Neural ComputingConducting polymers and applications

Correlated Morphological Changes in the Volume Temperature Transition of Core–Shell Microgels

Andreea Balaceanu、Yaroslav Verkh、Dan E. Demco 等 5 位作者2013-06-04Macromolecules

PVCL and PNIPMAAm core–shell components in microgel particles are shown to have different volume phase temperature transition behavior than the respective homopolymer microgel particles due to confinement effects. A combination of dynamic light scattering (DLS) data that gives access to the temperature dependence of h…

Liquid Crystal Research AdvancementsHydrogels: synthesis, properties, applicationsAdvanced Materials and Mechanics

Ultrasound-targeted Microbubble Destruction-mediated Gene Delivery Into Canine Livers

Misty L. Noble、Christian S. Kuhr、Scott S. Graves 等 10 位作者2013-06-04Molecular Therapy

Ultrasound (US) was applied to a targeted canine liver lobe simultaneously with injection of plasmid DNA (pDNA)/microbubble (MB) complexes into a portal vein (PV) segmental branch and occlusion of the inferior vena cava (IVC) to facilitate DNA uptake. By using a 1.1 MHz, 13 mm diameter transducer, a fivefold increase…

Ultrasound and Hyperthermia ApplicationsMicrobial Inactivation MethodsUltrasound and Cavitation Phenomena

Radiation Exposure in the Follow-Up of Patients with Urolithiasis Comparing Digital Tomosynthesis, Non-Contrast CT, Standard KUB, and IVU

Gastón M. Astroza、Andreas Neisius、Agnes J. Wang 等 13 位作者2013-06-04Journal of Endourology

OBJECTIVE: To compare the effective doses (EDs) associated with imaging modalities for follow-up of patients with urolithiasis, including stone protocol non-contrast computed tomography (NCCT), kidney, ureter, and bladder radiograph (KUB), intravenous urogram (IVU), and digital tomosynthesis (DT). METHODS: A validated…

Kidney Stones and Urolithiasis TreatmentsRadiation Dose and ImagingRadiation Shielding Materials Analysis

Cryo-EM visualization of the ribosome in termination complex with apo-RF3 and RF1

Jesper Pallesen、Yaser Hashem、Gürkan Korkmaz 等 8 位作者2013-06-04eLife

Termination of messenger RNA translation in Bacteria and Archaea is initiated by release factors (RFs) 1 or 2 recognizing a stop codon in the ribosomal A site and releasing the peptide from the P-site transfer RNA. After release, RF-dissociation is facilitated by the G-protein RF3. Structures of ribosomal complexes wi…

RNA and protein synthesis mechanismsEnzyme Structure and FunctionRNA modifications and cancer

Sub-15 nm linewidth gratings using roll-to-roll nanoimprinting and plasma trimming to fabricate flexible wire-grid polarizers with low colour shift

Chien-Li Wu、Cheng-Kuo Sung、Po-Hung Yao 等 4 位作者2013-06-04Nanotechnology

Sub-15 nm-wide gratings with a high aspect ratio of up to 16:1 were fabricated using roll-to-roll nanoimprinting and plasma trimming to achieve high optical performance (up to 12 000:1 extinction ratio with an average transmittance of 82%) and low colour shift (transmittance variation less than 3%) flexible wire-grid…

Advanced Surface Polishing TechniquesOptical Coatings and GratingsNanofabrication and Lithography Techniques

High post-annealing stability in [Pt/Co] multilayers

Tae Young Lee、Dong Su Son、Sang Ho Lim 等 4 位作者2013-06-04Journal of Applied Physics

The [Pt/Co] multilayers with a very thin Pt layer of 0.2 nm are presented that exhibit strong perpendicular magnetic anisotropy (PMA) even after annealing up to 500 °C. The observed post-annealing stability is in significant contrast to that previously shown for conventional multilayers with a thicker Pt layer than Co…

Magnetic properties of thin filmsZnO doping and propertiesHeusler alloys: electronic and magnetic properties

Synthesis of Electron-Rich Uranium(IV) Complexes Supported by Tridentate Schiff Base Ligands and Their Multi-Electron Redox Chemistry

Clément Camp、Julie Andrez、Jacques Pécaut 等 4 位作者2013-06-04Inorganic Chemistry

The synthesis, structure, and reactivity of a new complex of U(IV) with the tridentate Schiff base ligand Menaphtquinolen are reported. The reduction of the bis-ligand complexes [UX2((Me)naphtquinolen)2] (X = Cl, (1-Cl) ; I (1-I)) with potassium metal affords the U(IV) complex of the new tetranionic hexadentate ligand…

Radioactive element chemistry and processingLanthanide and Transition Metal ComplexesRadiopharmaceutical Chemistry and Applications

“Oxidative Addition” of Halogens to Uranium(IV) Bis(amidophenolate) Complexes

Ellen M. Matson、Stacey R. Opperwall、Phillip E. Fanwick 等 4 位作者2013-06-04Inorganic Chemistry

A series of U(IV) complexes, ((R)ap)2U(THF)2 [R = tert-butyl (t-Bu) (1), adamantyl (Ad) (2), diisopropylphenyl (dipp) (3)], supported by the redox-active 4,6-di-tert-butyl-2-(R)amidophenolate ligand, have been synthesized by salt metathesis of 2 equiv of the alkali metal salt of the ligand, M2[(R)ap] [M = K (1 and 2),…

Magnetism in coordination complexesRadioactive element chemistry and processingLanthanide and Transition Metal Complexes

The effect of the pH on the interaction of L‐arginine with colloidal silver nanoparticles. A Raman and SERS study

C. Garrido、T. Aguayo、E. Clavijo 等 5 位作者2013-06-04Journal of Raman Spectroscopy

Raman and surface enhanced Raman scattering (SERS) spectroscopies were used to study the pH effect (7 to 9) on the interaction of arginine (Arg) with colloidal Ag nanoparticles (AgNps). A new methodology was implemented in order to obtain reproducible SERS spectra in solution. The dependence of the Arg concentration o…

Gold and Silver Nanoparticles Synthesis and ApplicationsSpectroscopy and Quantum Chemical StudiesProtein Interaction Studies and Fluorescence Analysis

A Novel Family of Soluble Minimal Scaffolds Provides Structural Insight into the Catalytic Domains of Integral Membrane Metallopeptidases

Mar López‐Pelegrín、Núria Cerdà‐Costa、Francisco Martínez-Jiménez 等 10 位作者2013-06-04Journal of Biological Chemistry

In the search for structural models of integral-membrane metallopeptidases (MPs), we discovered three related proteins from thermophilic prokaryotes, which we grouped into a novel family called "minigluzincins." We determined the crystal structures of the zymogens of two of these ( Pyrococcus abyssi proabylysin and Me…

Corrosion Behavior and InhibitionPeptidase Inhibition and AnalysisFerrocene Chemistry and Applications

Systematic Selection of Metalloporphyrin‐Based Catalysts for Oxygen Reduction by Modulation of the Donor–Acceptor Intermolecular Hardness

Justus Masa、Wolfgang Schuhmann2013-06-04Chemistry - A European Journal

Incisive modulation of the intermolecular hardness between metalloporphyrins and O2 can lead to the identification of promising catalysts for oxygen reduction. The dependency of the electrocatalytic reduction of O2 by metalloporphyrins on the nature of the central metal yields a volcano-type curve, which is rationaliz…

Electrocatalysts for Energy ConversionPorphyrin and Phthalocyanine ChemistryCO2 Reduction Techniques and Catalysts

Ca-VII: A Chain Ordered Host-Guest Structure of Calcium above 210 GPa

Hiroshi Fujihisa、Yuki Nakamoto、M. Sakata 等 9 位作者2013-06-04Physical Review Letters

The recently discovered high pressure phase VII of calcium [M. Sakata et al., Phys. Rev. B 83, 220512(R) (2011)] has the highest superconducting transition temperature (T(c)) of 29 K among all the elements. Understanding the cause for such a high T(c) state is necessary to clarify its crystal structure. The structure…

High-pressure geophysics and materialsRare-earth and actinide compoundsIron-based superconductors research

Bimodal Control of Dendritic and Axonal Growth by the Dual Leucine Zipper Kinase Pathway

Xin Wang、Jung Hwan Kim、Mouna Bazzi 等 6 位作者2013-06-04PLoS Biology

Knowledge of the molecular and genetic mechanisms underlying the separation of dendritic and axonal compartments is not only crucial for understanding the assembly of neural circuits, but also for developing strategies to correct defective dendrites or axons in diseases with subcellular precision. Previous studies hav…

Plant Molecular Biology ResearchNeurobiology and Insect Physiology ResearchSilk-based biomaterials and applications

Edge sheared flows and the dynamics of blob-filaments

J. R. Myra、W. M. Davis、D. A. D’Ippolito 等 7 位作者2013-06-04Nuclear Fusion

The edge and scrape-off layer (SOL) region of a tokamak plasma is considered, with emphasis on sheared flow generation and the dynamics of blob-filaments. Both numerical simulations and experimental data analysis are employed. The simulations use the fluid-based two-dimensional (2D) curvature-interchange model embedde…

Magnetic confinement fusion researchFusion materials and technologiesSuperconducting Materials and Applications