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  • Computational Chemistry and Molecular Modeling  (3)
Collection
Keywords
Publisher
Years
  • 1
    Electronic Resource
    Electronic Resource
    Approaches for interpreting π electronic states and π electronic transitions (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 235-253 
    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: Scope and limitations of different approaches which enable π electronic systems of topologically equivalent structures to be compared have been examined. Particular attention has been paid to analyses in terms of molecular subsystems.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170207
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    MO-LCAO-Calculations on polymethines. V. PPP-type calculations and configuration analyses of simple prototype dyes in terms of molecular subsystems (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 259-269 
    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: In order to elucidate certain controversies in interpreting the π-electronic structure of some simple quinone and indigo dyes the Pariser-Parr-Pople SCβ,γ-wave-functions have been subjected to configuration analyses. Whereas 2,5-diamino-quinone (1) can be excellently represented by coupling of two trimethine-merocyanine chains, the analogous consideration is less appropriate with bispyrrolindigo (2). In this case the results of the configuration analyses indicate clearly the limited applicability of the Longuet/Higgins-Murrell-method.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110206
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    An efficient UMP2 program (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 429-431 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Timings are reported for 6-31G*/UMP2 calculations on planar allene, twisted ethylene, cyclopropenyl anion, allyl, ethyl, isopropyl and CF3 radicals performed by means of the programs GAUSSIAN 80 and HONDO UMP2. The comparison of the two programs is used for pointing out several factors affecting the speed of MP2 calculations.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540060509
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    Paper (German National Licenses)
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