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Digitale Medien

A novel approach to the characterization of chemical structures (1984)

Barysz, M. ; Trinajstić, N.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 661-673

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A novel structural code for the characterization of chemical structures is proposed. The approach is based on the number of random walks within a molecular skeleton. The characterization of acyclic structures, even isospectral ones, by means of the ordered structural code (OSC) appears to be unique. A method for computing spectral moments and OSC for a given structure is detailed. It can also be used for calculating the coefficients of the characteristic polynomials of trees. In this way the direct dependence of the spectral moments and OSC on the structures of acyclics is demonstrated.

Zusätzliches Material: 9 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560260858

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