Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Symmetry and information content of chemical structures (1976)
    Springer
    Bulletin of mathematical biology 38 (1976), S. 119-133 
    Details
    ISSN: 1522-9602
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Mathematics
    Notes: Abstract A method, based on symmetry, is suggested for determining the information content of systems. A comparison has been made between the information for symmetry, topology, and chemical composition. The new information measure increases when the asymmetry of the molecules and the number of atoms in the latter increases. It can distinguish between different molecular conformations, and give a linear correlation with the absolute entropy for homologous series of chemical compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02471752
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Symmetry and information content of chemical structures
    Amsterdam : Elsevier
    Bulletin of Mathematical Biology 38 (1976), S. 119-133 
    Details
    ISSN: 0092-8240
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Mathematics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1016/S0092-8240(76)80029-8
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Symmetry and information content of chemical structures
    Amsterdam : Elsevier
    Bulletin of Mathematical Biology 38 (1976), S. 119-133 
    Details
    ISSN: 0092-8240
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Mathematics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1016/S0092-8240(76)80029-8
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Comparability graphs and molecular properties: IV. Generalizations and applications (1990)
    Springer
    Journal of mathematical chemistry 5 (1990), S. 43-72 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The development of a recently proposed method for calculating molecular properties is outlined. The approach is based on the idea of constructing optimized compound samples for structure—property or structure-activity correlations by means of the so—called comparability graphs (CG) of isomeric compounds. A dynamic comparability principle is devised, proceeding from a series of standard molecular rearrangements described in graph—theoretical terms as rules on molecular branching and cyclicity. An extension of the approach is presented for both the construction of CG's and their combination for variable numbers of atoms. The method is applied to various physico-chemical properties, which are thus divided into three groups according to the degree to which they are conditioned by molecular topology. The Wiener topological index is shown to produce a highly linear correlation with the alkane critical densities and volumes, as well as with their heats and entropies of vaporization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01166274
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    A topological approach to the modelling of polymer properties (The tempo method) (1992)
    Springer
    Journal of mathematical chemistry 11 (1992), S. 107-132 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The topological extrapolation method for the modelling of polymer properties (TEMPO) is outlined. It is based on the topological description of the polymer elementary units by means of the normalised Wiener number represented as a polynomial in degree 3 with respect to the number of atoms. The properties of the infinite polymers are evaluated by making use of a specific extrapolating technique applied to regression models derived for the respective polymerhomologous series. The inherent topological background of the TEMPO approach makes its predictions more reliable than the known Padé approximation. The method is extensively applied to the calculation of π-electron energies and energy gaps of various conjugated polymers, as well as to the assessment of the melting point, density, refractive index, and specific rotation of some industrially produced polymers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01164197
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Comparability graphs and molecular properties III. C9 and C10 alkanesRefs. 1 and 2 for Parts I and II of this series. (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 135-153 
    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: The graph-theoretical approach recently developed for comparing and ordering isomeric chemical compounds is extended and applied to the calculation of various molecular properties of C9 and C10 alkanes (critical densities, volumes, and pressures; heats and entropies of vaporization; standard entropies in liquid and gas state). The key to the approach is in specifying subsets of comparable isomers which are located in the same paths in the so-called comparability graphs. Optimized samples for structure-property correlations are thus obtained.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370205
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...