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Old and New Concepts in Chemical Graph Theory
AIP Conference Proceedings, 2007Molecular connectivity is a branch of chemical graph theory, which, among other things, aims to compute the activities and properties of classes of molecules. Chemical graph theory employs graph concepts to encode the structure of a molecule. The concept of simple graph has been used to represent the sigma‐framework of a molecule, while the concept of ...
Lionello Pogliani
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Application of graph theory in chemical graphs
AIP Conference Proceedings, 2023K Karuppasamy
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Prediction of Viscosities Using Chemical Graph Theory
Tribology Transactions, 1993The viscosities of three groups of lubricant basestock molecules are predicted using chemical graph theory. Alkyl diphenylphosphates, trimethyloethane esters, and oligomers of chlorotrifluoroethylene are modeled. These compounds are similar for graph theoretical modeling purposes in that all are aliphatic in nature or vary only by aliphatic ...
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Some New Trends in Chemical Graph Theory
Chemical Reviews, 2008Ramon García-Domenech +2 more
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Random Walks and Chemical Graph Theory
Journal of Chemical Information and Computer Sciences, 2004Simple random walks probabilistically grown step by step on a graph are distinguished from walk enumerations and associated equipoise random walks. Substructure characteristics and graph invariants correspondingly defined for the two types of random walks are then also distinct, though there often are analogous relations.
Douglas J. Klein +3 more
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Chemical Graph Theory of Fibonacenes
ChemInform, 2007AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Ivan Gutman, Sandi Klavzar
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International Journal of Quantum Chemistry, 1994
AbstractChemical signed graph theory is presented. Each topological orbital of an N‐vertex molecular graph is represented by a vertex‐signed graph (VSG) that is generated by assigning a sign, either plus or minus, to the vertices without solving the secular matrix equation.
Shyi‐Long Lee, Chiuping Li
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AbstractChemical signed graph theory is presented. Each topological orbital of an N‐vertex molecular graph is represented by a vertex‐signed graph (VSG) that is generated by assigning a sign, either plus or minus, to the vertices without solving the secular matrix equation.
Shyi‐Long Lee, Chiuping Li
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The depleted hydrogen atoms in chemical graph theory
Journal of Computational Methods in Sciences and Engineering, 2009A new algorithm which explicitly describes the depleted hydrogen atoms is proposed for chemical graph computations, and especially for molecular connectivity model studies. The new algorithm continues to be centred on the concepts of complete graphs and general graphs, but considers the contribution of the bonded hydrogen atoms as a kind of ...
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