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Nonlinear optical properties of p-nitroaniline: An ab initio time-dependent coupled perturbed Hartree–Fock study

Shashi P. Karna、Paras N. Prasad、Michel Dupuis1991-01-15The Journal of Chemical Physics

For p-nitroaniline the ab initio method with a double-zeta basis set which includes semidiffuse polarization functions has been used to calculate the dipole moment μ, frequency-dependent linear polarizability α, and nonlinear hyperpolarizabilities β and γ using the time-dependent coupled perturbed Hartree–Fock approac…

Nonlinear Optical Materials ResearchNonlinear Optical Materials StudiesMolecular spectroscopy and chirality

π bands and gap states from optical absorption and electron-spin-resonance studies on amorphous carbon and amorphous hydrogenated carbon films

D. Dasgupta、F. Demichelis、Candido Fabrizio Pirri 等 4 位作者1991-01-15Physical review. B, Condensed matter

Amorphous carbon a-C and amorphous hydrogenated carbon a-C:H films were prepared by rf sputtering of a graphite target in argon and argon-plus-hydrogen atmospheres, respectively. The optical-absorption coefficients of these films were measured by a spectrophotometer in the high-absorption range and by photothermal def…

Diamond and Carbon-based Materials ResearchGlass properties and applicationsTransition Metal Oxide Nanomaterials

Inelastic-electron-scattering cross sections for Si, Cu, Ag, Au, Ti, Fe, and Pd

S. Tougaard、J. Kraaer1991-01-15Physical review. B, Condensed matter

Inelastic-scattering cross sections of 300--10 000-eV electrons in Si, Ti, Fe, and Pd and of 300--2000-eV electrons in Cu, Ag, and Au have been investigated theoretically and experimentally. The product of the inelastic mean free path and the cross section were determined experimentally through an analysis, based on a…

X-ray Spectroscopy and Fluorescence AnalysisElectron and X-Ray Spectroscopy TechniquesIon-surface interactions and analysis

Molecular adsorption on oxide surfaces: Electronic structure and orientation of NO on NiO(100)/Ni(100) and on NiO(100) as determined from electron spectroscopies andab initiocluster calculations

H. Kuhlenbeck、G. Odörfer、R. Jaeger 等 14 位作者1991-01-15Physical review. B, Condensed matter

We have investigated the adsorption of NO on a thin NiO(100) film of several layers thickness grown on top of a Ni(100) surface in comparison with data of an in vacuo cleaved NiO(100) single crystal. The layer exhibits a high defect density. We demonstrate via application of several surface-sensitive electron-spectros…

ZnO doping and propertiesCatalytic Processes in Materials ScienceElectron and X-Ray Spectroscopy Techniques

Crystal structure of interleukin 8: symbiosis of NMR and crystallography.

Eric T. Baldwin、Irene T. Weber、Robert Charles 等 10 位作者1991-01-15Proceedings of the National Academy of Sciences

The crystal structure of a host defense system chemotactic factor, interleukin 8, has been solved by molecular replacement using as a model the solution structure derived from nuclear magnetic resonance experiments. The structure was refined with 2 A x-ray data to an R factor of 0.187 (0.217 at 1.6 A). A comparison in…

Monoclonal and Polyclonal Antibodies ResearchEnzyme Structure and FunctionProtein Tyrosine Phosphatases

Detailed surface and gas-phase chemical kinetics of diamond deposition

Michael Frenklach、Hai Wang1991-01-15Physical review. B, Condensed matter

A chemical kinetic model is developed that includes detailed descriptions of both gas-phase and surface processes occurring in gas-activated deposition of diamond films on diamond (111) surface. The model was tested by simulating diamond film deposition in a hot-filament reactor using methane-hydrogen, methane-argon,…

Catalytic Processes in Materials ScienceMetal and Thin Film MechanicsDiamond and Carbon-based Materials Research

Near resonance optical nonlinearities in nickel dithiolene complexes

C. S. Winter、Callum A. S. Hill、Allan E. Underhill1991-01-14Applied Physics Letters

The third-order optical nonlinearity χ(3), linear absorption coefficient α, and the two-photon absorption coefficient β of two nickel dithiolene complexes are reported. The nonlinearities were measured at 1064 nm using 100 ps pulses. Molecular nonlinearities 103 times those of carbon disulphide were observed. Two figu…

Advanced Fiber Laser TechnologiesNonlinear Optical Materials ResearchOrganic and Molecular Conductors Research

On the determination of the activation energy of a thermoluminescence peak by the two-heating-rates method

R. K. Gartia、S Ingotombi、T S S Sing 等 4 位作者1991-01-14Journal of Physics D Applied Physics

Precise estimation of the systematic error involved in the determination of the activation energy of a non-first-order thermoluminescence (TL) peak by using the two-heating-rates method of Booth (which is strictly valid for a first-order peak) has been made. A new method analogous to the Booth (1954) method is propose…

Advanced Chemical Physics StudiesLuminescence Properties of Advanced MaterialsChemical Thermodynamics and Molecular Structure

Numerical simulation of the crystallization of multicomponent melts in thin dikes or sills: 2. Effects of heterocatalytic nucleation and composition

Matthias Hort、Tilman Spohn1991-01-10Journal of Geophysical Research Atmospheres

A kinetic model is presented for the crystallization of two‐component melts in thin dikes or sills specifically providing for the nucleation of one crystalline phase on the surface of another crystalline phase during simultaneous crystallization. This process is termed heterocatalytic nucleation. It is assumed that th…

Material Dynamics and PropertiesCrystallization and Solubility Studiesnanoparticles nucleation surface interactions

Equilibrium point defect concentrations in MgO: Understanding the mechanisms of conduction and diffusion and the role of Fe impurities

L. M. Hirsch、T. J. Shankland1991-01-10Journal of Geophysical Research Atmospheres

By simultaneously solving the governing equations for defect formation and the relative conservation laws, we have made a general calculation of equilibrium concentrations of point defects in MgO as functions of temperature, oxygen fugacity (ƒO 2 ), and Fe content. The aim of this work is to better understand the mech…

ZnO doping and propertiesMagnesium Alloys: Properties and ApplicationsMagnesium Oxide Properties and Applications

Determination of defect equilibria in minerals

L. M. Hirsch、T. J. Shankland1991-01-10Journal of Geophysical Research Atmospheres

We have developed a general computation procedure DEFEQ that enables equilibrium defect concentrations in minerals to be quantitatively determined over the range of thermodynamic conditions that encompasses both laboratory experiments and Earth conditions. The governing equations are the quasichemical reactions betwee…

Magnetic Properties and Synthesis of FerritesClay minerals and soil interactionsIron oxide chemistry and applications

The digestibility of nutrients, energy and nitrogen in the Meishan and Dutch Landrace pig

B. Kemp、L.A. den Hartog、J. Klok 等 4 位作者1991-01-08Journal of Animal Physiology and Animal Nutrition

Zusammenfassung Die Verdaulichkeit von Nährstoffen und der Energie bei Meishan‐Schweinen und Schweinen der Holländischen Landrasse In einem vergleichenden Versuch zwischen Meishan‐Schweinen und Schweinen der Holländischen Landrasse im Gewichtsabschnitt von 30–40 kg Körpergewicht wurden die Nährstoffverdaulichkeit sowi…

Animal Nutrition and PhysiologyMetallurgy and Material Science

Electromigration in a single crystalline submicron width aluminum interconnection

Shoso Shingubara、Yasushi Nakasaki、Hisashi Kaneko1991-01-07Applied Physics Letters

Electromigration properties in a single crystalline submicron width aluminum interconnection formed on Si(111) have been examined by resistance change measurements and in situ observations using scanning electron microscopy. It was observed that single crystalline aluminum has an extremely high resistance to electromi…

Semiconductor materials and devicesCopper Interconnects and ReliabilitySemiconductor materials and interfaces

Non-Debye relaxation in structurally disordered ionic conductors: Effect of Coulomb interaction

Philipp Maass、Jonatan B. Petersen、Armin Bunde 等 5 位作者1991-01-07Physical Review Letters

We perform Monte Carlo simulations for diffusion of charged particles in structurally disorderd lattices. As a consequence of the Coulomb interaction, pronounced backward correlations occur which lead to power-law behavior of the relevant transport quantities at intermediate time and frequency scales. Both the exponen…

Material Dynamics and PropertiesIonic liquids properties and applicationsTheoretical and Computational Physics

Metal/semiconductive polymer Schottky device

Rajiv Gupta、Shikhar Misra、Bansi D. Malhotra 等 5 位作者1991-01-07Applied Physics Letters

Development of a metal/organic-semiconductor Schottky junction as an alternative to the metal/inorganic-semiconductor junction is reported. Metal/polypyrrole (PP) junctions have been prepared with electrochemically deposited doped PP films of different thickness and various metals (In, Sn, Ti, and Al) as electrodes. T…

Organic Electronics and PhotovoltaicsAdvanced Sensor and Energy Harvesting MaterialsConducting polymers and applications

Solubility parameters of polymethacrylonitrile, poly(methacrylic acid) and methacrylonitrile/methacrylic acid copolymer

Bang‐Chein Ho、Wei‐Kuo Chin、Yu‐Der Lee1991-01-05Journal of Applied Polymer Science

Abstract The solubility behaviors of polymethyacrylonitrile (PMAN), poly(methacrylic acid) (PMAA), and its random copolymer methacrylonitrile (MAN)/methacrylic acid (MAA) in various solvents were investigated. The results were used in a computer program to obtain a 3‐dimensional representation of the polymer solubilit…

Synthesis and properties of polymersThermal and Kinetic AnalysisAdsorption, diffusion, and thermodynamic properties of materials

Plasticized PVC films/petroleum oils: The effect of ultraviolet irradiation on plasticizer migration

T. Duvis、Georgios D. Karles、C. D. Papaspyrides1991-01-05Journal of Applied Polymer Science

Abstract Plasticizer migration from flexible poly(vinyl chloride) comprises an important aspect, especially when packaging foodstuffs and pharmaceuticals. Much of the published work has been intended either to correlate migration into simulants with that into foods or to study migration into simpler extractants, enabl…

Effects and risks of endocrine disrupting chemicalsPolymer Science and PVC

Preparation and structural consideration of nitrogen‐containing derivatives obtained from dialdehyde celluloses

Eiichi Maekawa、Tetsuo Koshijima1991-01-05Journal of Applied Polymer Science

Abstract Nitrogen‐containing derivatives obtained from dialdehyde celluloses were prepared under different pH conditions. On the basis of the results from an analytical data and IR absorption spectra of the products, the structure and characterization of nitrogen‐containing products are discussed and also evaluated co…

Advanced Cellulose Research Studies

Crystal orientation in injection molding of talc‐filled polypropylene

Mitsuyoshi Fujiyama、Tetsuo Wakino1991-01-05Journal of Applied Polymer Science

Abstract The crystal orientation in injection molding of talc‐filled polypropylene has been studied by means of polarizing microscopy and X‐ray diffraction measurements. The plate planes of talc particles are aligned parallel to the surface of injection molding. The c‐ and a *‐axes of polypropylene crystals are bimoda…

Polymer crystallization and propertiesPolymer Nanocomposites and PropertiesRheology and Fluid Dynamics Studies

Evaluation of subclinical laminitis in a dairy herd and observations on associated nutritional and management factors

Pauline Greenough、J.J. Vermunt1991-01-05Veterinary Record

The hind claws of 10 heifers, 10 second-calf cows, and 10 mature cows in the University of Saskatchewan's dairy herd were examined on four consecutive occasions, four and two months before calving, at calving, and two months after calving. A high prevalence of haemorrhages was observed in the sole of the claws, and th…

Metal Alloys Wear and Properties