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  • 1995-1999  (8)
  • 1
    Electronic Resource
    Electronic Resource
    Contribution of computerized tomography to the diagnosis of catheter-induced septic central venous thrombosis (1996)
    Springer
    Intensive care medicine 22 (1996), S. 1279-1280 
    Details
    ISSN: 1432-1238
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01709356
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  • 2
    Electronic Resource
    Electronic Resource
    High-order commensurate structures of CF4 on Cu(110) from interaction potential calculations (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 653-660 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy calculations are performed in order to interpret the high-order commensurate (13×18) and (2×18) structures of the CF4 layer adsorbed on Cu(110) determined from helium diffraction experiments. We find that the most stable geometry at 0 K is a low order commensurate (2×2) phase containing two CF4 molecules which are dipod oriented in the Cu troughs. However, several other configurations close to this stable structure with tilted dipod and tripod orientations yield total binding energies per molecule which are only 10 meV (i.e., less than 5%) weaker. Due to the lack of additional information on the potential accuracy, we find that the minimization procedure has difficulty discriminating unequivocally between structures with a large number of molecules per unit cell and for which changes in molecular orientations do not sensitively modify the total energy in the cell. In order to recover the experimental structure we propose a (2×18) phase with 18 CF4 molecules per unit cell, deduced from the optimization calculation and leading to an electronic corrugation above the surface which is compatible with the measured helium diffraction profile. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474426
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Transfer of a pollutant molecule through a water film on a single crystal surface (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4862-4864 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the transfer of a CO2 molecule from the gas phase through a thin liquid water film supported on ionic single crystal surfaces NaCl and MgO (001). The free energy profile for the CO2 is calculated at 300 K using constrained molecular-dynamics simulation, and the detailed analysis of the competition between interaction and entropic contributions can help to the understanding of the pollution kinetic process of a water covered solid surface. It is shown that the CO2 solvation and its adsorption directly on the solid surface is easier for a NaCl supported film than for a MgO one. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479745
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  • 4
    Electronic Resource
    Electronic Resource
    A molecular dynamics study of the structure of water layers adsorbed on MgO(100) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 3245-3254 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations are performed at various temperatures (150-300 K) and coverages (1-3 layers) on the adsorption of water on a clean MgO(100) surface using semiempirical potentials. At the monolayer coverage, a number of very stable (m×n) structures are obtained which differ only by the mutual orientations of the molecules. The p(3×2) phase observed above 180 K in low-energy electron diffraction (LEED) and helium atom scattering (HAS) experiments is shown to be the most stable at 200 K and above this temperature. It contains six inequivalently oriented molecules which lie flat above the cation sites with the hydrogens pointing approximately along the Mg rows. When the water coverage increases, a layer of icelike hexagonal structure within which the water molecules are hydrogen bonded is formed above the stable monolayer. This overlayer, which is stable at 150 K, is not hydrogen bonded to the stable monolayer. At 300 K it tends to break up and to aggregate into a 3D ice structure with strong hydrogen bonding. Examination of the calculated oxygen-oxygen distances dOO in the monolayer and in the icelike overlayer, and the comparison with the correlation diagram of the frequency shift and bandwidth of the water infrared spectrum versus dOO give a very consistent interpretation of the observed polarized infrared signals. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476915
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  • 5
    Electronic Resource
    Electronic Resource
    Adsorption of ortho and para H2 on NaCl(001) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 6435-6449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fourier transform infrared spectroscopy (FTIR) experiments together with interaction potential calculations are performed to interpret the adsorption–desorption properties of para and ortho H2 molecules physisorbed on the (001) faces of NaCl crystallites. Isotherms of the adsorption process show preferential adsorption of para-H2 from gaseous normal-H2 at surface temperature around 10 K. Isobars of the desorption process show preferential desorption of para-H2 from a mixed ortho-H2 and para-H2 adsorbate. A quantum description of the molecular motions corroborates preferential adsorption of p- and (M=±1) o-H2 on the cation sites, as proposed in previous classical studies. It is shown that the adsorption energy is smaller for the para than for the (M=±1) ortho species in agreement with experimental measurement of desorption energy, while (M=0) o-H2 is only slightly bound to the substrate. This indicates that the ionic surface can discriminate all the H2 species. The determination of the bar spectrum for a set of independently adsorbed H2 species can interpret most of the infrared signals assigned to adsorption on the terrace sites. More specially the experimental behavior, with temperature and coverage, of the frequencies and relative intensities of the pure vibrational peaks and of the translation–vibration combination bands is very well explained in terms of hindered external motions of the admolecule. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477288
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  • 6
    Electronic Resource
    Electronic Resource
    Structure of CO monolayer adsorbed on NaCl(100) from molecular dynamics (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 8453-8462 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Classical molecular dynamics calculations are performed between 25 and 55 K to investigate the structure and the dynamics of the CO monolayer adsorbed on NaCl(100) surface. The simulation is based on the most recent potential available for this system and the results are compared with experimental data issued from polarization infrared spectroscopy and helium atom scattering. We show that the monolayer adopts a (2×1) structure at 25 K, with two molecules per unit cell. The corresponding angular motions perpendicular and parallel to the surface are clearly librational. As temperature rises, the molecular axes remain tilted with a librational motion perpendicular to the surface, while the translational and orientational motions parallel to the surface behave much more freely, leading to an orientationally disordered structure at 55 K. These features suggest that dynamical effects in the (2×1) layer are responsible for an ordered/disordered transition observed as temperature increases, instead of the phase transition from ordered (2×1) to (1×1) structures which was previously inferred. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472699
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  • 7
    Electronic Resource
    Electronic Resource
    Infrared and infrared-visible sum frequency generation spectroscopic response of harmonic monolayer vibrons: Homogeneous profile (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 6963-6976 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We determine the profile of the vibrational band of an ordered monolayer adsorbed on a clean surface corresponding to the infrared spectrum and to the resonant infrared-visible sum frequency generation spectrum. The theoretical model is based on the renormalization of the monolayer and substrate Hamiltonians. The harmonic dynamics of the effective vibrons characterizing the collective internal vibrations of the admolecules is written in terms of a complex dynamical matrix whose elements can be expressed as correlation functions of the external libron and phonon modes. The dephasing broadening is obtained by solving a master equation for the time evolution of the vibron modes while the external dynamics of the layer is described by using molecular dynamics simulation. An application to the calculation of the profile of the vibrational band of the low temperature (2×1) CO monolayer adsorbed on NaCl(100) is performed without any adjustable parameter by considering a well established semiempirical potential to describe the molecule-surface and molecule-molecule interactions. The comparison with experimental spectra shows that the homogeneous phase relaxation due to the coupling between the vibrons and the monolayer phonons-librons accounts for the most part of the peak width and interprets the temperature dependence of this width. Extension of the calculations to the interpretation of the orientationally disordered phase obtained for CO at higher temperature is done which corroborates very well the temperature behavior of the monolayer structure and profile. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478602
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  • 8
    Electronic Resource
    Electronic Resource
    Eosinophilic gastroenteritis presenting with colitis and cholangitis (1995)
    Springer
    Digestive diseases and sciences 40 (1995), S. 308-314 
    Details
    ISSN: 1573-2568
    Keywords: eosinophilic gastroenteritis ; colitis ; cholangitis ; steroids
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Eosinophilic gastroenteritis (EG) is a rare condition that most commonly affects the stomach and intestine. Large bowel involvement has also been described. We report a case of EG presenting with colitis and cholangitis. This is the first case of associated cholangitis demonstrated radiologically and histologically. Simultaneous biliary and gastrointestinal tract involvement suggest a common link between EG and hypereosinophilic syndrome (HES). However, HES requires high peripheral hypereosinophilia and several organs including gastrointestinal tract, lung, heart, infiltrated with eosinophils. The patient's condition improved with corticosteroids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02065415
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