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Research Article

Random Walks and Chemical Graph Theory

Douglas J. Klein,*^† José Luis Palacios,^‡ Milan Randić,^§ and Nenad Trinajstić

Texas A&M University at Galveston, Galveston, Texas 77553, Departamento de Cmputo Cientfico y Estadstica, Universidad Simn Bolvar, Apartado 89,000, Caracas, Venezuela, 3225 Kingman Road, Ames, Iowa 50311, and The Rugjer Boskovic Institute, P.O. Box 180, HR-10002 Zagreb, Croatia

J. Chem. Inf. Comput. Sci., 2004, 44 (5), pp 1521–1525

DOI: 10.1021/ci040100e

Publication Date (Web): August 5, 2004

Corresponding author e-mail: kleind@tamug.edu.

†

Texas A&M University at Galveston.

‡

Universidad Simón Bolívar.

3225 Kingman Road.

The Rugjer Boskovic Institute.

Abstract

Simple random walks probabilistically grown step by step on a graph are distinguished from walk enumerations and associated equipoise random walks. Substructure characteristics and graph invariants correspondingly defined for the two types of random walks are then also distinct, though there often are analogous relations. It is noted that the connectivity index as well as some resistance-distance-related invariants make natural appearances among the invariants defined from the simple random walks.

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