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  • 1
    Electronic Resource
    Electronic Resource
    Crystallographic modelling (1988)
    Springer
    Journal of computer aided molecular design 2 (1988), S. 225-233 
    Details
    ISSN: 1573-4951
    Keywords: Inorganic graphics ; Inorganic modelling ; Crystal graphics ; Symmetry in graphics ; Simulation of powder patterns
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The project on crystallographic modelling aims at extending the application of interactive graphics to inorganic structures. Starting from the available expertise in organic and protein modelling, the symmetry of the crystal structure is used not only to draw fixed models of many unit cells of the structure, which as an entity can be interactively manipulated, but also to change details of the structures interactively with retention of the original symmetry. Real-time shifts of atom positions are automatically applied to all symmetryequivalent atoms given the symmetry constraints. This also applies to translations and rotations of groups of atoms. In order to get feedback about these structural changes one can simulate powder diffraction patterns in real-time mode and compare them with the experimental powder patterns. These features are crucial in truly crystallographic modelling, but have not been implemented before in other programs. The program can be used in combination with standard molecular modelling programs and is also interfaced to the Inorganic Crystal Structure Database. Before describing the realization of these features on state-of-the-art hardware, we will review the expertise in molecular modelling and discuss an MS-DOS program to study inorganic crystal structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01531996
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The characterization of heterogeneous catalysts by quantitative XPS (1986)
    Chichester [u.a.] : Wiley-Blackwell
    Surface and Interface Analysis 9 (1986), S. 262-262 
    Details
    ISSN: 0142-2421
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/sia.740090422
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    The characterization of heterogeneous catalysts by XPS based on geometrical probability 1: Monometallic catalystsPaper presented at Ecasia 85, European Conference on Applications of Surface and Interface Analysis, Veldhoven, October 1985. (1986)
    Chichester [u.a.] : Wiley-Blackwell
    Surface and Interface Analysis 8 (1986), S. 235-242 
    Details
    ISSN: 0142-2421
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Geometrical probability can be used as a basis for the quantification of XPS-signals stemming from random samples such as, for instance, supported heterogeneous catalysts. From a study of three ideal cases, namely extended layers of constant thickness, equally sized spheres and hemispheres on a randomly oriented support, it has been established that the effects of angular and layer thickness averaging are interconnected in such a way that a general model can be derived. It has been found that signal ratios as measured by XPS for convex particles are determined by the surface/volume ratios of the supported phases, nearly independent of particle shape.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/sia.740080603
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    Paper (German National Licenses)
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