ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Comparison of Degree and Modified Reverse Degree Descriptors Incorporating Entropy and Graph Energy Analysis for Graphene Allotropes
- MR
M. Regina Celine
- AB
A. Berin Greeni
School of Advanced Scineces, Vellore Institute of Technology (VIT), Chennai, India
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Abstract
Graphene allotropes are carbon-based materials with distinctive structural variations that result in diverse electronic, mechanical, and energy applications. Topological descriptors are graph-theoretical metrics widely used to assess physicochemical characteristics of organic metals based on their molecular structure. In this paper, we employ a modified reverse degree-based methodology and analyze the structural complexity using entropy measures. Furthermore, we also calculated the graph energy and developed a regression model, which was compared using modified reverse degree and normal degree-based indices to demonstrate the efficiency of the methodology and provide more comprehensive comprehension into the structural behavior.
Summary
Keywords
Bond-wise entropy, Graph energy, Graphene allotropes, Modified reverse degree indices, Regression modeling
Received
20 March 2026
Accepted
05 August 2026
Copyright
© 2026 Celine and Greeni. 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: A. Berin Greeni
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