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  • Computational Chemistry and Molecular Modeling  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Iterative introduction of integral approximations with error bounds in SCF calculations (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 383-391 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Another possible application of a previously reported approximation theory for electron repulsion integrals using rigorous error bounds is considered by incorporating the electron density matrix in the approximation scheme. Error bounds are set on the contribution of a given integral to the total energy for a given molecular wave-function; the wave-function is then refined cyclically and additional integrals are computed exactly if necessary until convergence is achieved.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100302
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical studies of surface reactions on metals (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 41-47 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This article described a theoretical approach for treating chemisorption and surface reactions on metals. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of reaction energetics and adsorbate structure. Chemisorption energies, adsorbate structures, and the reaction of coadsorbed species are reported for methane thiolate on Ni(111) to illustrate the method. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560806
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    Paper (German National Licenses)
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