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  • 1
    Electronic Resource
    Electronic Resource
    Antimalarial activity and conformation of erythro- and threo-.alpha.-(2-piperidyl)-3,6-bis(trifluoromethyl)-9-phenanthrenemethanol (1972)
    s.l. : American Chemical Society
    Journal of medicinal chemistry 15 (1972), S. 207-208 
    Details
    ISSN: 1520-4804
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jm00272a024
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  • 2
    Electronic Resource
    Electronic Resource
    Atomic and molecular hydrogen interacting with Pt(111) (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 11155-11163 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This computational study is motivated by the apparent conflict between an experiment on dissociation of H2 and D2 on Pt(111), which suggests a rather corrugated potential energy surface (PES) for the H2/Pt(111) system, and an experiment showing only weak nonzero-order diffraction of HD scattering from Pt(111). In the calculations we have used density functional theory (DFT) within the generalized gradient approximation (GGA), including scalar relativistic effects and modelling the Pt(111) surface as a slab. We have found that the H2/Pt(111) PES is both energetically and geometrically corrugated. We have also found that there are reaction paths without or with very low barriers leading to dissociation of H2 on the Pt(111) surface, but that there are other reaction paths with substantial barriers. By performing extensive calculations on H interacting with a Pt(111) surface we have shown that a DFT/GGA approach that includes scalar relativistic effects is capable of describing the interaction between a hydrogen atom and a Pt(111) surface in a way that is, for the most part, consistent with experiments. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480473
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  • 3
    Electronic Resource
    Electronic Resource
    The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 2450-2459 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Within the generalized gradient approximation (GGA) of density functional theory (DFT) we have calculated a three-dimensional (3D) potential energy surface (PES) including an angular degree of freedom for a H2 molecule interacting with a Pd(111) surface. There is an entrance channel barrier ((approximate)0.09 eV) to both dissociative chemisorption and direct subsurface absorption, but after this barrier is crossed direct subsurface absorption can proceed almost without a barrier. 3D quantum mechanical wave packet calculations incorporating the rotation of H2 in a plane perpendicular to the surface show a large part of the hydrogen going directly subsurface even at low incident kinetic energies. The wave packet calculations also show that in the low energy regime rotation inhibits direct subsurface absorption at low j0 and promotes it at high j0. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476815
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  • 4
    Electronic Resource
    Electronic Resource
    The influence of surface motion on the direct subsurface absorption of H2 on Pd(111) (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 10652-10661 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Based on density functional theory (DFT) within the generalized gradient approximation (GGA) we have calculated a three-dimensional (3D) potential energy surface (PES) for H2+Pd(111), depending on two hydrogen molecular degrees of freedom and one palladium surface degree of freedom. The PES is then used in 3D quantum mechanical wave packet calculations to investigate the effect of the surface motion on the direct subsurface absorption. We also compare the full 3D calculations to calculations where the surface motion is included through the sudden approximation. The calculations show a large downward shift of the onset energy for direct subsurface absorption upon inclusion of palladium surface motion (from 0.74 eV to 0.40 eV for H2). The use of the sudden approximation works well at collision energies greater than 1.3 eV (for H2), but leads to a significant underestimation of the direct subsurface absorption probability at lower energies. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474181
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  • 5
    Electronic Resource
    Electronic Resource
    Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new two-dimensional potential energy surface (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 9286-9296 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have calculated a two-dimensional (2D) potential energy surface (PES) for H2 interacting with a Pd(111) surface. The geometry considered is for H2 approaching a bridge site and dissociating into neighboring hollow sites and the subsurface sites directly below these. Density functional calculations were performed using both the local density approximation (LDA) and the generalized gradient approximation (GGA). The LDA PES gives the usual overbinding and shows no barrier (relative to the bottom of the H2 potential) to subsurface absorption, while the GGA PES agrees with the experimental adsorption energies and has a large barrier. We have performed quantum mechanical wave packet calculations on the GGA PES to obtain the direct subsurface absorption probability. We have also calculated the barrier height's dependence on a coordinate that can be associated with a local surface vibrational mode and the results suggest that this degree of freedom should be taken into account in the dynamical calculations. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474040
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  • 6
    Electronic Resource
    Electronic Resource
    Implications of high-energy photons and electrons on target preheat at the Sandia "Z" facility : Proceedings of the 12th topical conference on high temperature plasma diagnostics (1999)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 70 (1999), S. 566-568 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: High-energy photons and electrons on the Sandia National Laboratories "Z" accelerator, a z-pinch device, will deposit energy into a capsule and fuel; this may create a potential preheat problem for inertial confinement infusion (ICF). In this article we discuss heating of the capsule and fuel by high-energy photons and electrons. The fuel is heated to 〈2 eV, in a time-integrated sense, on Z by these particles. Because peak implosion occurs at the peak in the soft x-ray emission on Z, the heating at times of interest is reduced roughly an order of magnitude to ∼0.2 eV for times of interest and fuel preheat from this mechanism is concluded to be small. These estimates are generated from time-integrated bremsstrahlung measurements. The uncertainty in the heating is high because the electron spectrum is not known directly, but inferred. In addition, the influence of photons and electrons at energies between 5 and 60 keV is not known. Given the uncertainties at this point, we do not know the impact on the feasibility of internal dynamic hohlraums for a z-pinch-driven ICF implosion. We discuss these issues and suggest directions for further study. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1149445
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  • 7
    Electronic Resource
    Electronic Resource
    Target diagnostics for intense lithium ion hohlraum experiments on Particle Beam Fusion Accelerator II : Proceedings of the tenth topical conference on high temperature plasma diagnostics (1995)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 66 (1995), S. 511-514 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: A review of the diagnostics used at Sandia National Laboratories to measure the parameters of intense lithium ion-beam hohlraum target experiments on Particle Beam Fusion Accelerator II will be presented. This diagnostic package contains an extensive suite of x-ray spectral and imaging diagnostics that enable measurements of target temperature and x-ray output. The x-ray diagnostics include time-integrated and time-resolved pinhole cameras, energy-resolved one-dimensional streaked imaging diagnostics, time-integrated and time-resolved grazing incidence spectrographs, a transmission grating spectrograph, an elliptical crystal spectrograph, a bolometer array, an 11- element x-ray diode array, and an 11-element PIN diode detector array. The incident Li beam symmetry and an estimate of incident Li beam power density can be measured from ion beam-induced characteristic x-ray line emission and neutron emission. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1146334
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  • 8
    Electronic Resource
    Electronic Resource
    Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2+Pt(111) and H2+Cu(100) (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 3841-3855 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By applying a corrugation-reducing procedure we have interpolated the six-dimensional (6D) potential energy surfaces for the H2/Pt(111) and H2/Cu(100) systems from data obtained by density functional theory (DFT) calculations. We have compared interpolated values with a large number of DFT results not used in the basis for the interpolation and we have obtained an average error below 20 meV and a maximum error of about 30 meV in the regions important for dissociative adsorption. Near the surface the corrugation-reducing procedure gives excellent results using only data from high-symmetry sites. However, we show that to reach the above mentioned accuracy level far from the surface, it is necessary to include information from at least one low-symmetry site. Care has been taken to demonstrate the quality of the interpolation along all degrees of freedom in different regions of the configuration space. The strengths of the method are shown together with the aspects requiring careful handling. A comparison with a direct interpolation method is also made. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1446852
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  • 9
    Electronic Resource
    Electronic Resource
    Immunocytochemical localization of lysozyme in intestinal eosinophilic granule cells (EGCs) of Atlantic salmon, Salmo salar L. (1996)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of fish diseases 19 (1996), S. 0 
    Details
    ISSN: 1365-2761
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology , Medicine
    Notes: The distribution of lysozyme in the intestine of Atlantic salmon, Salmo salar L., was studied by light- and electron-microscopic immunocytochemistry. Eosinophilic granule cells (EGCs) in the subepithelial region of the lamina propria showed strong immunoreactivity to lysozyme, while epithelial cells were only occasionally stained. At the ultrastructural level, lysozyme was localized to secretary granules of EGCs, demonstrating features in common with the Paneth cell of the mammalian small intestine, previously shown to produce antibacterial substances such as lysozyme. Furthermore, EGCs stained positive with phloxine-tartrazine, a histochemical stain that is used for identification of Paneth cells. This study reveals that EGCs show close resemblance to mammalian intestinal Paneth cells, and thus, may be important for the intestinal defense system in salmonid fish.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1365-2761.1996.d01-87.x
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  • 10
    Electronic Resource
    Electronic Resource
    Muscle fatty acid composition and oxidative stress indices of Arctic charr, Salvelinus alpinus (L.), in relation to dietary polyunsaturated fatty acid levels and temperature (1997)
    Oxford, UK : Blackwell Publishing Ltd
    Aquaculture nutrition 3 (1997), S. 0 
    Details
    ISSN: 1365-2095
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: The influence of feeding high levels of polyunsaturated fatty acids (PUFA) on muscle fatty acid composition and indices of oxidative damage was examined in Arctic charr, Salvelinus alpinus (L.). All diets contained 100 g kg−1 lipid of dry weight. Two diets contained marine fish oils giving a PUFA level of 250 g kg−1 and 500 g kg−1 of lipid. The remaining two diets contained vegetable oils high in either 18:2n-6 or 18:3n-3, giving a PUFA level of more than 500 g kg−1 of dietary lipid. The charr were maintained at 8°C until their weight doubled, and were then transferred to 0.8°C for 30 days. Growth was similar in all groups. The fatty acid compositions of muscle were influenced by dietary PUFA but were less diverse than those of the diets. The overall pattern of fatty acid compositions indicated preferential desaturation and elongation of n-3 PUFA coupled with selective oxidation of 18:2n-6. Total n-3 PUFA content in TAG was always lowered compared with the diet, suggesting a specific mechanism for the removal of these fatty acids. Subjecting the fish to low temperature increased PUFA content in muscle of charr fed the 250 g kg−1 marine n-3 PUFA diet, but had no effect on the other treatments. For fish at 8°C, no significant differences were found between groups in terms of haematocrit, plasma alanine aminotransferase (ALAT), and plasma and muscle thiobarbituric acid reactive substances (TBARS), although there was a tendency towards increased levels of TBARS in the group receiving 500 g kg−1 marine n-3 PUFA of lipid. Subjecting the muscle to forced oxidative conditions resulted in increases in TBARS in all groups, particularly those fed 500 g kg−1 marine n-3 PUFA. Lowering the environmental temperature corresponded with a further increase in the plasma ALAT and muscle TBARS in this group. It is concluded that feeding diets containing high levels of long-chain n-3 PUFA may be detrimental to the fish's health and flesh quality, particularly at low environmental temperatures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1365-2095.1997.00091.x
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