The Vertex Version of Weighted Wiener Number for Bicyclic Molecular Structures

Graphs are used to model chemical compounds and drugs. In the graphs, each vertex represents an atom of molecule and edges between the corresponding vertices are used to represent covalent bounds between atoms. We call such a graph, which is derived from a chemical compound, a molecular graph. Evidence shows that the vertex-weighted Wiener number, which is defined over this molecular graph, is strongly correlated to both the melting point and boiling point of the compounds. In this paper, we report the extremal vertex-weighted Wiener number of bicyclic molecular graph in terms of molecular structural analysis and graph transformations. The promising prospects of the application for the chemical and pharmacy engineering are illustrated by theoretical results achieved in this paper

Eccentric connectivity index

The eccentric connectivity index $\xi^c$ is a novel distance--based molecular structure descriptor that was recently used for mathematical modeling of biological activities of diverse nature. It is defined as $\xi^c (G) = \sum_{v \in V (G)} deg (v) \cdot \epsilon (v)$\,, where $deg (v)$ and $\epsilon (v)$ denote the vertex degree and eccentricity of $v$\,, respectively. We survey some mathematical properties of this index and furthermore support the use of eccentric connectivity index as topological structure descriptor. We present the extremal trees and unicyclic graphs with maximum and minimum eccentric connectivity index subject to the certain graph constraints. Sharp lower and asymptotic upper bound for all graphs are given and various connections with other important graph invariants are established. In addition, we present explicit formulae for the values of eccentric connectivity index for several families of composite graphs and designed a linear algorithm for calculating the eccentric connectivity index of trees. Some open problems and related indices for further study are also listed.Comment: 25 pages, 5 figure

On the Randi\'{c} index and conditional parameters of a graph

The aim of this paper is to study some parameters of simple graphs related with the degree of the vertices. So, our main tool is the $n\times n$ matrix ${\cal A}$ whose ($i,j$)-entry is $$a_{ij}= \left\lbrace \begin{array}{ll} \frac{1}{\sqrt{\delta_i\delta_j}} & {\rm if }\quad v_i\sim v_j ; \\ 0 & {\rm otherwise,} \end{array} \right.$$ where $\delta_i$ denotes the degree of the vertex $v_i$. We study the Randi\'{c} index and some interesting particular cases of conditional excess, conditional Wiener index, and conditional diameter. In particular, using the matrix ${\cal A}$ or its eigenvalues, we obtain tight bounds on the studied parameters.Comment: arXiv admin note: text overlap with arXiv:math/060243