Materials Literature
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The results of electronic structure calculations of the induced dipoles and quadrupoles on an anion in a locally distorted rocksalt crystal are described. Such information is of interest in the construction of ionic interaction potentials and for modeling the dielectric behavior of ionic materials. The systems include…
We describe an experimental method for in situ resistivity measurements during the electrochemical hydrogen loading of thin, switchable metal hydride films. Using an oxygen‐free electrolyte we are able to measure the hydrogen concentration in the films quantitatively and to determine the pressure‐composition isotherms…
Electrochemistry and sonochemistry have been combined to prepare fullerene-like structures of MoS2 at room temperature and in high yield. Either electrodeposition or ultrasonic irradiation alone results in amorphous products, whereas the application of an electric current pulse followed by a burst of ultrasonic energy…
We have used genetic methods in Methanococcus maripaludis to study nitrogen metabolism and its regulation. We present evidence for a "nitrogen regulon" in Methanococcus and Methanobacterium species containing genes of nitrogen metabolism that are regulated coordinately at the transcriptional level via a common repress…
Methacryloyl-endfunctionalized block copolymers consisting of styrene and 2-vinylpyridine were polymerized to polyblockcomacromonomers with a much higher main chain than side chain degree of polymerization. Like homopolymacromonomers these molecules exhibit the structure of cylindrical brushes. Since the vinylpyridine…
The adsorption and photooxidation of CH 3 CN chemisorbed on TiO 2 has been investigated using infrared spectroscopy. It was found that CH 3 CN forms an ice layer on TiO 2 at 126K and above 126K CH 3 CN diffusion into TiO 2 occurs. At 200K, the adsorption of CH 3 CN on both isolated Ti−OH groups and on the Ti 4+ Lewis…
The interaction of 1,3,5-trinitrobenzene (TNB) with the basal siloxane surface of clay minerals is studied by ab initio computations of molecular models at the SCF, DFT (B3LYP), and MP2 levels of theory. A series of progressively increasing basis sets is used from the 6-31G up to the 6-311+G(d) set of atomic orbitals.…
Static and frequency-dependent polarizabilities and first hyperpolarizabilities have been calculated for HF and Ne using full configuration interaction (FCI) and a hierarchy of coupled cluster models: coupled cluster singles (CCS), an approximate coupled cluster singles and doubles model (CC2), coupled cluster singles…
The thermal and chemical reversibility of the photochromic process displayed by spiropyran (see Figure) is combined with the helical supramolecular architecture of a cholesteric polymer to produce a copolymer that can be used for reversible data recording on colored backgrounds. The cholesteric structure is able to re…
The nature of bonding in amorphous carbon nitride was studied by synchrotron-radiation photoemission spectroscopy and near-edge x-ray-absorption fine structure. The experimental data are compared with theoretical calculations of chemical shifts, and the relative importance of initial and final state effects is discuss…
Hexa-deutero dimethylsulfoxide (DMSO-d6) solutions of terphenyl-based Nd3+, Yb3+, and Er3+ complexes functionalized with a triphenylene antenna chromophore exhibit room temperature near-infrared luminescence at wavelengths of interest for the optical telecommunication network (∼1330 and ∼1550 nm). The sensitizing proc…
Beta-C3N4 crystalline films have been grown on Si(100) substrates by reactive atom vapour deposition. The lattice parameters of the β-C3N4 crystalline phase, determined by x-ray diffraction and transmission electron diffraction, respectively, are both in good agreement with the theoretically predicted β-C3N4 structure…
It is now a well recognized fact that the jet from a shaped charge can be overdriven in the sense that the fastest moving particles are not produced as a cohesive mass of material. Rather, the tip material may be produced as a number of discrete particles which possess different nonzero radial components of velocity a…
We demonstrated that the bending electrostriction in polyurethane films is controlled by the ions contained as contaminants or additives. The sample film used in this investigation was composed of a segmented polyester-polyurethane and was coated with a thin gold electrode on each surface by ion-sputtering. Although t…
Organic electroluminescent devices that emit polarized light will be useful as backlights in conventional liquid-crystal displays. The necessary high polarization ratios require, in turn, highly aligned emitters. The various methods of orientation are discussed, together with the materials to which they are applicable…
Abstract In this paper, we report the preparation and characterization of composites of polypyrrole (PPy) with polyvinylidene fluoride (PVDF), and cellulose. We used the techniques of chemical and electrochemical polymerization. These materials were characterized using X‐ray diffraction (wide and small angle (SAXS)),…
A series of liquid crystalline terphenyls with three strategically located fluoro substituents has been synthesised and evaluated for a range of physical properties. Low temperature metallations were used to prepared arylboronic acids which were employed in selective palladium-catalysed cross-coupling reactions to gen…
The latest release of the Inorganic Crystal Structure Database contains a total of 87 entries corresponding to 70 different materials in point group 4. The structures reported for 11 materials in space group P4 satisfy the criteria for ferroelectricity, as do four in P4(1), one each in P4(2) and P4(3), 12 in I4, inclu…
Six charge-transfer (CT) complexes containing three different octamethylferrocene derivatives (Fe(η 5 -C 5 Me 4 SMe) 2, 1; Fe(η 5 -C 5 Me 4 S t Bu) 2, 2; Fe(η 5 -C 5 Me 4 S) 2 S, 3 ) and TCNQ or TCNQF 4, respectively ( 4 − 9 ), have been prepared and fully characterized. X-ray crystal structural studies of 4, 5, 7, an…
Abstract Loparite-(Ce) is a ubiquitous accessory mineral in modally diverse albite-rich metasomatic rocks of the Burpala alkaline complex, Siberia. Compositionally, the mineral approaches the ideal formula Na REE Ti 2 O 6 ( REE = Ce > La > Nd > Pr > Sm), and contains minor CaTiO 3 (<4.8 mol.%), SrTiO 3…