Jump to main content
US EPA
United States Environmental Protection Agency
Search
Search
Main menu
Environmental Topics
Laws & Regulations
About EPA
Health & Environmental Research Online (HERO)
Contact Us
Print
Feedback
Export to File
Search:
This record has one attached file:
Add More Files
Attach File(s):
Display Name for File*:
Save
Citation
Tags
HERO ID
7556097
Reference Type
Journal Article
Title
Matrix algebraic manipulation of molecular graphs .1. Distance and vertex-adjacency matrices
Author(s)
Estrada, E; Rodriguez, L; Gutierrez, A
Year
1997
Is Peer Reviewed?
1
Journal
Match (Mülheim an der Ruhr, Germany)
ISSN:
0340-6253
Issue
35
Page Numbers
145-156
Web of Science Id
WOS:A1997XM47700011
URL
http://
://WOS:A1997XM47700011
Exit
Abstract
The Wiener number is expressed in terms of vector-matrix multiplication procedure by using distance matrix and unit vectors. This approach is extended to the definition of a new series of graph theoretical invariants based on distance and vertex-adjacency matrices. The performance of these topological indices, which include the Zagreb group indices, for the description of boiling points of alkanes is analyzed. It is shown that the Wiener index is one of the best descriptors that can be defined by this procedure. However, some improvements to it are obtained by using some of the novel graph invariants. One of the invariants based on vertex-adjacency matrix represents a very significant improvement relative to Zagreb group indices. The structural selectivity of all descriptors is also analyzed.
Home
Learn about HERO
Using HERO
Search HERO
Projects in HERO
Risk Assessment
Transparency & Integrity