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  • 1
    Electronic Resource
    Electronic Resource
    Applications of momentum-space similarity (1995)
    Springer
    Journal of computer aided molecular design 9 (1995), S. 331-340 
    Details
    ISSN: 1573-4951
    Keywords: Molecular similarity ; Momentum space ; Structure-activity relationships ; Drug design ; HIV inhibition ; Hyperpolarisabilities
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Momentum-space similarity indices were used in studies linking chemical structure to observed activity. These included (a) the biological activity of various molecules that are of interest due to their capacity for HIV inhibition; and (b) the hyperpolarisabilities of series of conjugated molecules. Study (a) included comparisons of the total valence densities of different molecules or the densities associated with particular molecular fragments. Study (b) involved, for each molecule, a comparison of the momentum-space densities of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals. The momentum-space approach, which is most sensitive to features of the long-range valence electron density, turned out to be particularly useful for cases such as these, in which the physical property or biological activity has no obvious dependence on the bonding topology of the molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00125174
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Momentum-space electron densities - localized orbitals in hydrocarbons, boranes, and transition metal complexes (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 579-592 
    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: Position and momentum space plots are presented for localized molecular orbitals in hydrocarbons, boranes, a carborane, and two octahedral transition metal complexes. The p-space representation proves to be valuable for visualizing such orbitals since it highlights the differences in their character from one molecule to another. Factors influencing the form of the orbitals in p space, including the oscillatory behavior caused by contributions to an orbital from more than one center, are examined in detail. © 1996 John Wiley & Sons, Inc.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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