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Bond-degrees and Applications (CROSBI ID 41692)

Prilog u knjizi | ostalo

Vukičević, Damir Bond-degrees and Applications // Novel Molecular Structure Descriptors - Theory and Applications II / Gutman, Ivan ; Furtula, Boris (ur.). Kragujevac: MCM, 2010. str. 205-216

Podaci o odgovornosti

Vukičević, Damir

engleski

Bond-degrees and Applications

Bond-degree is the unordered pair of the degrees of the incident vertices. The number m_ij denotes the number of bonds with bond-degree , i.e. the number of bonds which end vertices have degrees i and j . In this paper we analyze the applications and mathematical properties of these numbers. First, we mention some of the most famous molecular descriptors that can be expressed in the terms of (m_ij)s. Then, we present necessary and sufficient conditions on the existence of graphs and of trees with the prescribed values of (m_ij)s. We analyze applications of (m_ij)s in the analyses of the extremal graphs of different molecular descriptors in the family of chemical trees and chemical graphs. Also, we analyze applications of these results to the comparison of the discirminativity of molecular descriptors. We conclude the paper by presenting the software Thorny graph calculator that analyses the existence of the unicyclic graph with the given values of (m_ij)s and given types of thorns.

bond degrees, molecular descriptors

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Podaci o prilogu

205-216.

objavljeno

Podaci o knjizi

Novel Molecular Structure Descriptors - Theory and Applications II

Gutman, Ivan ; Furtula, Boris

Kragujevac: MCM

2010.

978-86-81829-99-8

Povezanost rada

Kemija, Matematika