Materials Literature
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Exchange coupling parameters and isotropic (55)Mn hyperfine couplings of fourteen mixed-valence Mn(III)-Mn(IV) dimers are determined using broken-symmetry density functional theory (DFT) and spin projection techniques. A systematic evaluation of density functional approaches shows that the TPSSh functional yields the…
This work develops a method for the construction of multiscale coarse-grained (MS-CG) force fields at different temperatures based on available atomistic data at a given reference temperature. The validity of this theory is demonstrated numerically by applying it to construct MS-CG models of the Lennard-Jones liquid a…
It is usually observed and understood that aggregation of silver and gold solid nanoparticles gives rise to enhanced SERS spectra due to the increased plasmon field between the particles. In the present work, we observed that the increase of aggregation of Langmuir-Blodgett assembled 80 nm gold nanoframe particles red…
A recent reclassification of diatoms based on phylogenies recovered using the nuclear-encoded SSU rRNA gene contains three major classes, Coscinodiscophyceae, Mediophyceae and the Bacillariophyceae (the CMB hypothesis). We evaluated this with a sequence alignment of 1336 protist and heterokont algae SSU rRNAs, which i…
Hyperbranched polymers with a degree of branching of 100% were prepared by catalyst transfer Suzuki-Miyaura polymerization of AB(2) monomers carrying one boronic acid and two aromatic bromo functional groups; in contrast, Suzuki-Miyaura polymerization of the same AB(2) monomers using a traditional catalyst afforded hy…
We present a detailed study of the retrieved optical parameters, electrical permittivity $\ensuremath{\epsilon}$, magnetic permeability $\ensuremath{\mu}$, and refractive index $n$ of the coupled-fishnet metamaterial structures as a function of the separation between layers. For the weak-coupling case, the retrieved p…
Brush polymers PHEMA-g-(PCL-b-PEG) with poly(2-hydroxyethyl methacrylate) (PHEMA) as the backbone and poly(epsilon-caprolactone)-b-poly(ethylene glycol) (PCL-b-PEG) block copolymers as side chains were synthesized and evaluated as drug delivery vehicles. Two brush polymers were synthesized, and their structures were c…
CuS hollow spheres were quickly synthesized under mild conditions with spherical aggregates of Cu(2)O nanoparticles as sacrificial templates. The mechanism involved in the synthesis process has been studied using transmission electron microscopy, high-resolution transmission electron microscopy, scanning electron micr…
We analyze the range of validity of Thomas-Fermi theory for describing charge-density modulations induced by external potentials in neutral graphene. We compare exact results obtained from a tight-binding calculation with those of linear-response theory and the Thomas-Fermi approximation. For experimentally interestin…
Recent ideas based on the properties of assemblies of frictionless particles in mechanical equilibrium provide a perspective of amorphous systems different from that offered by the traditional approach originating in liquid theory. The relation, if any, between these two points of view, and the relevance of the former…
Hydrogen, the simplest element in the periodic table, plays a tremendous role in organic and inorganic chemistry. For years, it was inconceivable that dihydrogen could be bound to a metal center without breaking the H-H bond. Thus, oxidative addition of H(2) was universally recognized as a key elementary step in hydro…
We performed temperature dependent transient photovoltage and photocurrent measurements on poly(3-hexylthiophene):[6,6]-phenyl-C61 butyric acid methylester bulk heterojuction solar cells. We found a strongly charge carrier concentration and temperature dependent Langevin recombination prefactor. The observed recombina…
The microstructure of a Cu/V nanocomposite wire processed by cold drawing was investigated by high resolution transmission electron microscopy and atom probe tomography. The experimental data clearly reveal some deformation induced interfacial mixing where the vanadium filaments are nanoscaled. The mixed layer is a 2n…
Sizeable crystals of RbBe2(BO3)F2 (RBBF) were obtained by the flux method. The crystal structure was determined by x-ray data and the space group was proven to be R32, belonging to the uniaxial class. The linear and nonlinear optical parameters, including the cutoff wavelength, refractive indices, phase-matching angle…
M(2)AX phases are a family of nanolaminate, ternary alloys that are composed of slabs of transition metal carbide or nitride (M(2)X) separated by single atomic layers of a main group element. In this combination, they manifest many of the beneficial properties of both ceramic and metallic compounds, making them attrac…
PURPOSE: Cell-surface receptor-targeted magnetic iron oxide nanoparticles provide molecular magnetic resonance imaging contrast agents for improving specificity of the detection of human cancer. EXPERIMENTAL DESIGN: The present study reports the development of a novel targeted iron oxide nanoparticle using a recombina…
A variety of boehmite hollow core/shell and hollow microspheres with high adsorption affinity toward organic pollutants in water were prepared via a facile one-pot hydrothermal method using aluminum sulfate as a precursor and urea and sodium tartrate as precipitating and mediating agents, respectively. These microsphe…
Carbon nanotubes have unprecedented mechanical properties as defect-free nanoscale building blocks, but their potential has not been fully realized in composite materials due to weakness at the interfaces. Here we demonstrate that through load-transfer-favored three-dimensional architecture and molecular level couplin…
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid water models and flexible models in which the intramolecular interactions were described using simple harmonic functions. T…
Abstract The dynamic mechanical properties of cotton/polypropylene (PP) commingled composite system was studied with reference to the fiber content, chemical treatments with potassium permanganate and maleic anhydride modified PP, processing conditions and applied frequency. Side by side commingling of matrix and rein…