Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes

Estrada, Ernesto

doi:10.1021/ci950187r

Public

Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes

Published in Journal of Chemical Information and Computer Sciences • Jan 1, 1996

Authors:

Ernesto Estrada

Abstract

A novel graph theoretical invariant based on the spectral moments of the edge adjacency matrix (E) is proposed. Spectral moments of the E matrix are used to describe seven physical properties of alkanes. All the regression models found are very significant from the statistical point of view. The spe...

Subject

Adjacency matrix

Graph energy

Adjacency list

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