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  • 1990-1994  (2)
  • Computational Chemistry and Molecular Modeling  (1)
  • catalysis  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of statistical physics 65 (1991), S. 839-848 
    ISSN: 1572-9613
    Schlagwort(e): Dimer-trimer model ; catalysis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract We study a dimer-trimer lattice model for heterogeneous catalysis for the reaction 1/2A2+1/3B3→AB. The A2 and B3 particles require two and three active sites for their adsorption onto the lattice, respectively. The model is unusual in that it possesses an infinite number of absorbing states whereby the lattice is “poisoned” and reactions must stop. Previously studied models have only two absorbing states. In one dimension, the lattice poisons with mostly dimers and a few trimers even at vanishingly small dimer-adsorption probabilities and there is a discontinuity when this probability is zero. On the triangular lattice, the poisoned phases consist of only one component and vacancies, and the phase diagram is similar to that of the monomer-dimer model of Ziff, Gulari, and Barshad. However, the second-order transition belongs to a different universality class than Reggeon field theory, contrary to previous models. Finally, we present results for the Kagomé lattice, for which the poisoned phases consist of two components due to its smaller connectivity.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 318-328 
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Hartree-Fock self-consistent field calculations on the 3-21G(*) level of approximation have been performed to phosphorylcholine and its derivatives in a geometry close to an X-ray structure of an antibody/antigen complex. Wave functions have been analyzed using different methods for derivation of atomic charges used as Coulomb charges in empirical force fields for molecular dynamics simulations. Among the three applied methods - Mulliken population analysis, natural population analysis, and electrostatical fit - the natural population analysis seems to give best results for these molecules.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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