Aug 2026· Scientific Annals of Computer Science· 0 citations· 41 references
Abstract
Topological indices are numerical descriptors used in chemical graph theory to characterize the size, branching and connectivity of molecular structures. These descriptors are significantly correlated with a range of physicochemical characteristics and biological activities of a molecular compound. Recently, the M-polynomial approach has been used to represent molecular structures and calculate degree-based topological indices for various graph structures. This study focuses on determining closed-form expressions of the M-polynomial for three types of silicon-carbon structures: SiC3-I[a,b], SiC3-II[a,b] and SiC3-III[a,b], for arbitrary a>1, b≥1. Using the obtained M-polynomial, we calculate nine degree-dependent indices for these silicon-carbide structures. The study also includes visualizations of the computed topological indices and the M-polynomial. Furthermore, we have done a novel comparative analysis among the topological indices for these specific structures. The results obtained in this study provide a mathematical foundation for future researchers in the property prediction of these structures.
Chemical graph theory is an important branch of graph theory with significant applications in chemistry. Topological indices, which are numerical quantities associated with molecular graphs, play a central role in modeling chemical and physical properties in quantitative structure–property relationship (QSPR) and quant...
M. Alsharafi, Y. Zeren· Discover Chemistry· 0 citations
A banana tree graph B(n, k) is obtained by connecting one leaf of each of n copies of a k-star graph to a single root vertex that is distinct from all the stars. Due to their branching structure, banana tree graphs resemble certain molecular frameworks and therefore provide a useful mathematical model for studying degr...
In chemical graph theory, a molecular structure is modeled as a connected graph where vertices represent atoms and edges represent chemical bonds. A pentagonal chain is an organic network composed of fused five-membered cycles. While previous research has examined single, double, triple, and quadruple pentagonal config...
Thukarama V., J. K· International journal of mul...· 0 citations
An exploratory investigation into the physicochemical properties of 10 selected drug and bioactive molecules from diverse therapeutic classes to evaluate bulk size-dependent properties using these fundamental graph parameters highlights the potential of these fundamental graph parameters in QSPR modeling.
Topological indices defined for the molecular graphs by Gutman and Trinajstić are based on the degree of the vertices which are at distance one. Analogous to this, the generalized topological indices based on the degree of the vertices which are at the distance $1\le l\le diam (G)$ is introduced. This extension aims...
K. Mitra, S. P. D'Silva, Chandrakala Sogenahalli Boraiah et al.· Boletim da Sociedade Paranae...· 1 citation
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