Results 21 to 30 of about 481,445 (263)
Chemical applications of the Laplacian spectrum. VI On the largest Laplacian eigenvalue of alkanes [PDF]
Journal of the Serbian Chemical Society, 2002 The largest Lapacian eigenvalue µ1 of the molecular graph is a quantity important in the theory of the photoelectron spectra of saturated hydrocarbons.
Gutman Ivan +2 more
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Molecular cartooning with knowledge graphs
Frontiers in Bioinformatics, 2022 Molecular “cartoons,” such as pathway diagrams, provide a visual summary of biomedical research results and hypotheses. Their ubiquitous appearance within the literature indicates their universal application in mechanistic communication. A recent survey of pathway diagrams identified 64,643 pathway figures published between 1995 and 2019 with 1,112,551
Brook E. Santangelo +3 more
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Molecules, 2022 Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them.
Muhammad Usman Ghani +5 more
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Testing the quality of molecular structure descriptors. Vertex-degree-based topological indices [PDF]
Journal of the Serbian Chemical Society, 2013 The correlation ability of 20 vertex-degree-based topological indices, occurring in the chemical literature, is tested for the case of standard heats of formation and normal boiling points of octane isomers. It is found that the correlation ability of
Gutman Ivan, Tošović Jelena
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Molecular graph generation with Graph Neural Networks
CoRR, 2020 20 pages, 4 figures (2 figures are composed of double images, for a total of 6 images)
Pietro Bongini +2 more
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A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
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Computing entire Zagreb indices of some dendrimer structures
Main Group Metal Chemistry, 2020 Topological indices are numerical numbers associated to molecular graphs and are invariant of a graph. In QSAR/QSPR study, Zagreb indices are used to explain the different properties of chemical compounds at the molecular level mathematically.
Gao Wei +5 more
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Expressions for Mostar and weighted Mostar invariants in a chemical structure
Main Group Metal Chemistry, 2022 The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex ...
Krishnan Sathish +2 more
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On molecular graphs and digraphs of annulenes and their spectra [PDF]
Journal of the Serbian Chemical Society, 2001 Amolecular graph, consisting of undirected edges, can be represented as a sum of two digraphs, consisting of oppositely oriented directed edges. In the case of annulenes, the eigenvalue spectrum of the molecular graph is equal to the sum of the ...
Gutman Ivan, Plath Peter J.
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On the Partition Dimension of Tri-Hexagonal α-Boron Nanotube
IEEE Access, 2021 The production of low-cost, small in size, and high in efficiency objects is the topic of research in almost all scientific fields, especially of engineering. In this scenario, nanotechnology becomes of great importance. To achieve these tasks, one needs
Ayesha Shabbir, Muhammad Azeem
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