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ORIGINAL RESEARCH article

Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1485184
This article is part of the Research Topic Design of Extended Networks for Tuning Functionality of Materials View all articles

Computational Measures of Irregularity Molecular Descriptors of Octahedral and Icosahedral Networks

Provisionally accepted
Mobeen Munir Mobeen Munir 1*Xiujun Zhang Xiujun Zhang 2
  • 1 University of Education Lahore, Lahore, Pakistan
  • 2 School of Computer Science, Chengdu University, Chengdu, China, Chengdu, Sichuan Province, China

The final, formatted version of the article will be published soon.

    Irregularity measures tend to describe the complexity of networks. Chemical graph theory is a branch of mathematical chemistry that has a significant impact on the development of the chemical sciences. The study of irregularity indices has recently become one of the most active research areas in chemical graph theory. Irregularity indices help us to examine many chemical and biological properties of chemical structures under study. In this article, we study the irregularity indices of the octahedral and icosahedral networks. These networks are used in crystallography, where the topology and structural aspects are carrying some important facts to determine the properties of large structures theoretically. Our results play an important role in pharmacy, drug design, and many other applied areas. We also compared our results graphically to conclude the irregularity with a change in the parameter of structures.

    Keywords: Irregularity indices, Octahedral network, icosahedral network, Computational comparisons, Complexity

    Received: 23 Aug 2024; Accepted: 24 Dec 2024.

    Copyright: © 2024 Munir and Zhang. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Mobeen Munir, University of Education Lahore, Lahore, Pakistan

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