ArticleFrontiers in chemistry2024
Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction.
Article in Frontiers in chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Face reverse degree topological analysis of TP-COFs, existence of isentropic COFs and spectral characteristics.Frontiers in chemistry · 2026Article
- Predictive modeling of molecular interaction energies using topological and spectral entropies of zeolite AWW.Frontiers in chemistry · 2025Article
- Two-dimensional coronene fractals: modified reverse degree indices, comparative analysis of information entropy and predictive modeling of spectral properties.Frontiers in chemistry · 2025Article
- A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks.Frontiers in chemistry · 2024Article
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3 authors.
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Abstract
Topological descriptors are widely utilized as graph theoretical measures for evaluating the physicochemical properties of organic frameworks by examining their molecular structures. Our current research validates the usage of topological descriptors in studying frameworks such as metal-butylated hydroxytoluene, NH-substituted coronene transition metal, transition metal-phthalocyanine, and conductive metal-octa amino phthalocyanine. These metal organic frameworks are crucial in nanoscale research for their porosity, adaptability, and conductivity, making them essential for advanced materials and modern technology. In this study, we provide the topological and entropy characterizations of these frameworks by employing robust reverse degree based descriptors, which offer insightful information on structural complexities. This structural information is applied to predict the graph energy of the considered metal organic frameworks using statistical regression models.
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