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  • 1
    Electronic Resource
    Electronic Resource
    An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 396-408 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Solvation ; Conductor-like screening model ; Amsterdam density functional ; Oxepin ; Glycine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The conductor-like screening model (COSMO) of solvation has been implemented in the Amsterdam density functional program with maximum flexibility in mind. Four cavity definitions have been incorporated. Several iterative schemes have been tested for solving the COSMO equations. The biconjugate gradient method proves to be both robust and memory-conserving. The interaction between the surface charges and the electron density may be calculated by integrating over either the fitted or exact density, or by calculating the molecular potential. A disk-smearing algorithm is applied in the former case to avoid singularities. Several self-consistent field/COSMO coupling schemes were examined in an attempt to reduce computational effort. A gradient-preserving algorithm for removing outlying charge has been implemented. Preliminary optimized radii are given. Applications to the benzene oxide-oxepin valence tautomerization and to glycine conformation are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050457
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Graphical approach for defining natural internal coordinates (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 504-511 
    Details
    ISSN: 0192-8651
    Keywords: geometry optimization ; natural internal coordinates ; connectivity ; graph theory ; ring systems ; intermolecular interactions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A simple, customizable connectivity scheme is rigorously defined in which pairs of atoms are classified into three categories. The tools of graph theory are used to analyze the molecular graph and to efficiently find rings and ring assemblies through a combination of pruning and homeomorphic reduction. The definition of natural internal coordinates is extended in a nonredundant fashion for the various cases of weakly interacting components and for fused ring systems. The ring system coordinates were tested and found to be superior to Z-matrix coordinates.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 504-511, 1998
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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