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Molecules, 2023 In this article, a novel technique to evaluate and compare the neighborhood degree molecular descriptors of two variations of the carbon nanosheet C5C7(a,b) is presented. The conjugated molecules follow the graph spectral theory, in terms of bonding, non-
D. Antony Xavier +5 more
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Mathematical aspects and topological properties of two chemical networks
AIMS Mathematics, 2023 Graphs give a mathematical model of molecules, and thery are used extensively in chemical investigation. Strategically selections of graph invariants (formerly called "topological indices" or "molecular descriptors") are used in the mathematical modeling
Ali Al Khabyah
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Non-self-centrality number of some molecular graphs
AIMS Mathematics, 2021 Let $ \mathscr{G} $ be a molecular graph, the eccentricity $ e(w) $ of the vertex $ w $ in $ \mathscr{G} $ is the maximum distance of $ w $ from any other vertex of $ \mathscr{G} $.
Rashid Farooq, Laiba Mudusar
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Comparative Study of Certain Synthetic Polymers via Bond-Additive Invariants
IEEE Access, 2021 Polymers, like vulcanized rubber, bakelite, and poly-methyl methacrylate (PMMA), are widely utilized as denture based materials, and their prominence has been nothing short of excellent. Recently, Ahmad et al.
Maqsood Ahmad +2 more
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On symmetric division deg index of unicyclic graphs and bicyclic graphs with given matching number
AIMS Mathematics, 2021 Nowadays, it is an important task to find extremal values on any molecular descriptor with respect to different graph parameters. In a molecular graph, the vertices represent the atoms and the edges represent the chemical bonds in the terms of graph ...
Xiaoling Sun, Yubin Gao, Jianwei Du
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More hyperenergetic molecular graphs [PDF]
Journal of the Serbian Chemical Society, 2000 If G is a molecular graph and l1, l2, ..., ln are its eigenvalues, then the energy of G is equal to E(G) = |l1| + |l2| + ... + |ln|. This energy cannot exceed the value . The graph G is said to be hyperenergetic if E(G) >> 2n - 2.
IVAN GUTMAN +3 more
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Some degree-based topological indices of caboxy-terminated dendritic macromolecule
Main Group Metal Chemistry, 2021 In the modern era of the chemical science, the chemical graph theory has contributed significantly to exploring the properties of the chemical compounds.
Rao Yongsheng +5 more
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Molecular geometric deep learning
Cell Reports: Methods, 2023 Summary: Molecular representation learning plays an important role in molecular property prediction. Existing molecular property prediction models rely on the de facto standard of covalent-bond-based molecular graphs for representing molecular topology ...
Cong Shen, Jiawei Luo, Kelin Xia
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Irregularity of molecular graphs [PDF]
Kragujevac Journal of Science, 2016 A graph whose all vertices have equal degrees is said to be regular. If this is not the case, then the graph is irregular. Various measure of irregularity have been proposed. These are described and compared, with particular emphasis on molecular graphs.
Gutman Ivan
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Artificial Intelligence Chemistry, 2023 The proposed work uses centrality measures based heuristic method to improve the efficiency of the solution for the similarity search problem in molecular chemical graphs by effectively identifying central candidate or representative candidate nodes ...
Nirmala Parisutham
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