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Ceramic materials based on the system ZnO-BaO show a great potential for varistor applications. However, the BaO rich phase located at the grain boundaries shows high solubility in water which causes severe damage of the materials. In order to overcome this problem, doping with P2O5 to form BaZn2(PO4)2 and Zn3(PO4)2 has been studied. The resistance of these materials to degradation by moisture has been evaluated by lixiviation experiments. Sintering has been followed by means of dilatometric technique and microstructure was analysed by Scanning Electron Microscopy, SEM. The electrical properties of these materials evidence a varistor behaviour similar to that observed for materials in the system ZnO-BaO.Los materiales basados en el sistema ZnO-BaO presentan unas propiedades de gran interés para su aplicación como varistores. Sin embargo, la fase rica en BaO localizada en el borde de grano exhibe una solubilidad elevada en agua que origina una rápida degradación del material. Para soslayar este problema se ha estudiado la incorporación adicional de P2O5 con el objeto de formar las fases BaZn2(PO4)2 y Zn3(PO4)2. La estabilidad de estos nuevos materiales frente a la humedad se ha evaluado mediante ensayos de lixiviación. La sinterización se ha seguido mediante dilatometría y la microestructura de los materiales sinterizados se ha analizado por Microscopía Electrónica de Barrido, MEB. La respuesta eléctrica de los materiales muestra un comportamiento varistor comparable al que se observa en los del sistema binario ZnO-BaO.

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The technique of pumping is utilized widely to analyze the tunable continuous wave and femtosecond mode-locked laser operation of the [Yb.sup.3+] molecule in the tetragonal NaLu[(W[O.sub.4]).sub.2] crystal host. The results show that the host crystal exhibits several attractive laser properties that are induced due to the inhomogeneous broadening of the Yb spectral features.

Continuous wave and femtosecond mode-locked laser operation of Yb3+ in the tetragonal NaLu(WO4)2 crystal host is demonstrated by pumping with a Ti:sapphire laser. Pumping with 1.8 W at 974 nm, a maximum output power of 650 mW was achieved at 1029.6 nm. The slope efficiency was in excess of 60%. The laser performance was similar for the two polarizations. By inserting a birefringent filter the output wavelength was tunable from 1010 to 1055 nm. Pulses as short as 90 fs with an average power of 50 mW were generated by passive mode locking at a repetition rate of 95 MHz. These attractive laser properties of NaLu1-xYbx(WO4)2 are related to the inhomogeneous broadening of the Yb3+ spectral features resulting from the local disorder of the host crystal. We report the spectroscopic properties of Yb3+ in the 5–300 K temperature range and the optical properties of the host at room temperature. [ABSTRACT FROM AUTHOR]

The average solvent electrostatic potential/molecular dynamics (ASEP/MD) and the free-energy gradient methods are applied together with the multidimensional geometry optimization of molecules in solution. The systems studied were formamide in aqueous solution and water and methanol in liquid phase. The solute molecules were described through ab initio quantum mechanics methods (density dunctional theory or Møller-Plesset second order perturbation theory) while the solvent structure was obtained from Molecular Dynamics calculations. The method is very efficient; the increase in computation time is minimal with respect to previous ASEP/MD versions that worked at a fixed geometry. Despite the use of the mean field approximation in the calculation of the solvent reaction potential the agreement with previous theoretical calculations was satisfactory. Large changes were observed in the solute charge distribution induced by the solvent, and the solute polarization was accompanied by an increase in the solvent structure around the solute. [ABSTRACT FROM AUTHOR]

We applied a quantum mechanics/molecular mechanics method that makes use of the mean field approximation to study the polarization of several alcohols in the liquid phase. The method is based on the calculation of the averaged solvent electrostatic potential from molecular dynamics data. Because of the reduced number of quantum calculations that our approximation involves, it permits the use of flexible basis sets, the consideration of the electron correlation and the solvent and solute polarization. We found that the molecules studied undergo strong polarization when they pass from the gas to the liquid phase. From this point of view, the polarization methanol displays a behavior lightly different from ethanol and propanol. The vaporization energies are very well reproduced especially when the correlation energy is included. The differences with the experimental values are less than 3% in the three systems studied. Finally, we consider the effect on the thermodynamics and the structure of the solution of the choice of the Lennard-Jones parameters. © 2002 American Institute of Physics. [ABSTRACT FROM AUTHOR]

The electrostatic relationships necessary for the quantum-mechanical evaluation of the properties of a solute experiencing sudden changes in its internal charge distribution are here presented in a form suitable to perform accurate quantum-mechanical calculations of the solute properties. Attention has been paid to express the boundary conditions in the most convenient form and to avoid further constraints on the elaboration of the computational procedures. The approach exploits the separation of orientational (inertial) and electronic (inertialess) components of the polarization and complements the polarizable continuum method [Chem. Phys. 65, 239 (1982)], usually employed for static descriptions. Examples of application of the method to photoionization and electronic transitions processes are shown. [ABSTRACT FROM AUTHOR]

The results of the calculation on the C∞v He–H2 van der Waals molecule by employing the diagrammatic many-body theory to treat the electron correlation effects are reported in this paper. The use of the partial counterpoise method to compute the self-consistent field (SCF) and correlation energies, when a moderate basis set is employed, may lead to a reliable description of the potential curve for the van der Waals (VDW) system. [ABSTRACT FROM AUTHOR]

A procedure to estimate the basis set superposition error is proposed avoiding the overestimation of the counterpoise correction in the van der Waals interactions. Numerical calculations were carried out in the Ne ··· Ne complex at the SCF level. [ABSTRACT FROM AUTHOR]

A study of the solvent effect on the potential energy surface of the 1:1 complex of water and formamide have been performed. In the description of the solvent we have employed the polarizable continuum model. The calculations were done at Hartree–Fock ab initio and Mo\ller–Plesset (MP) levels. We found that the geometry of the system is appreciably modified by the solvent. The most important changes are the inversion of the water molecule orientation and the increase of the O(formamide)–H(water) distance by about 0.2 Å. In the gas phase binding to the carbonyl is energetically equivalent to binding to the amino group. However, in solution, water binds better to the carbonyl oxygen that to the NH group. The nonadditive contributions are, in general, important and can be related to the change in the monomer energies when one passes from the monomeric to the dimeric reaction potential. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

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We applied the free-energy perturbation method together with the averaged solvent electrostatic potential from molecular dynamics (ASEP/MD) method to study the anomeric equilibrium of d-xylose in aqueous solution. The level of calculation, 6-311G++(2d,2p) basis set and density functional theory, permits one to explain the main characteristics of the anomeric equilibrium of d-xylopyranose: in vacuo, the anomeric effect predominates and the α form is the stabler. In water, solvation leads to the β form being the stabler. A comparison between the performances of the ASEP/MD and polarizable continuum models is also presented. [ABSTRACT FROM AUTHOR]

Lamellar ichthyosis (LI) is a rare genetic and congenital disturbance of keratinization that is phenotypically and genotypically heterogeneous. Filaggrin is one of the major components of the stratum corneum situated in the protein matrix and the cornified envelope. In view of the heterogeneity of LI, this study aimed at exploring filaggrin expression in the skin of patients suffering from the disease. Epidermal filaggrin expression was determined using immunohistochemical techniques and Western blot in 12 patients with LI and the findings were compared with those observed in four normal controls and eight patients with ichthyosis vulgaris. With Western blot, six different patterns of filaggrin expression were detected. The patients with similar clinical manifestations showed a similar pattern, as did members of the same family. Overall, higher filaggrin expression in scales correlated with a better prognosis. In patients receiving retinoids no variations in filaggrin expression during treatment were detected. Our results suggest that LI is heterogeneous as regards filaggrin expression. Filaggrin could therefore be used as a prognostic marker as well as being a marker of the basic defect involved in LI. [ABSTRACT FROM AUTHOR]