Abstract
In this article, we establish a detailed mathematical investigation of the molecular graph of terbium niobate (TbNbO4) from a chemical graph theory point of view. A series of degree-based topological indices, such as Randić, ABC, GA, Zagreb, and their redefined versions, are calculated to define molecular structure. In addition, related entropy values from these indices are found to determine structural complexity and information content. Numerical and graphical studies illustrate how indices and entropies are related to molecular size, showing unique growth trends and sensitivities. Logarithmic SPSS regression models are formulated to investigate how topological indices are related to entropy measures, providing significant correlations. The findings show how various indices are complementary to each other in representing local and global structures and are useful in molecular characterization, drug discovery, and computational chemistry.
| Original language | English |
|---|---|
| Article number | 108558 |
| Journal | Computational Biology and Chemistry |
| Volume | 119 |
| DOIs | |
| State | Published - Dec 2025 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2025 Elsevier Ltd
Keywords
- Entropy
- Logarithmic model
- Molecular graph
- Regression analysis
- Terbium niobate
- Topological indices
ASJC Scopus subject areas
- Structural Biology
- Biochemistry
- Organic Chemistry
- Computational Mathematics
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