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  • Electronic Resource  (1)
  • 1995-1999  (1)
  • Theoretical, Physical and Computational Chemistry  (1)
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  • Electronic Resource  (1)
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  • 1995-1999  (1)
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  • Theoretical, Physical and Computational Chemistry  (1)
  • Chemistry  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite (1997)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 562-568 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A number of cluster models used to study the interaction of NH3 and NH-4 with the Bronsted sites of the acidic zeolite, chabazite, are assessed by comparison with the results from full periodic Hartree-Fock calculations. Corrections to bare cluster models to take account of the electrostatic environment due to the periodic zeolite are found to agree well with periodic calculations, and appear to be more successful than a more sophisticated embedding procedure. © 1997 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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