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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.
Klein, Douglas J. +3 more
semanticscholar +5 more sources
2017
Graph Theory applied in Chemistry is called Chemical Graph Theory. This interdisciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or Combinatorics), thus influencing both Chemistry and Mathematics.
M. Diudea
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Graph Theory applied in Chemistry is called Chemical Graph Theory. This interdisciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or Combinatorics), thus influencing both Chemistry and Mathematics.
M. Diudea
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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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Caterpillar (Gutman) Trees in Chemical Graph Theory
Advances in the Theory of Benzenoid Hydrocarbons, 1990Gutman trees (also known as caterpillar trees and benzenoid trees) are demonstrated to be elegant storage devices of information on graph-theoretical properties of many mathematical objects including benzenoid graphs, rook boards, king polyomino graphs, Clar graphs, and Young diagrams.
S. El-Basil
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Chemical Graph Theory—The Mathematical Connection
2006Abstract The impact that research done in chemical graph theory (CGT) had and has on “serious” or “pure” mathematics is examined. Although this impact is minor, it is not fully negligible. By means of two case studies we intend to demonstrate the following general features of the CGT → Mathematics connection: (a) Scholars familiar with chemistry ...
I. Gutman
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Prediction of Viscosities Using Chemical Graph Theory
Tribology Transactions, 1993 The 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 ...
E. W. Pitzer
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Computing Basis and Dimension of Chloroquine and Hydroxychloroquine by Using Chemical Graph Theory
Polycyclic aromatic compounds (Print), 2022Discovering a vaccine with reliable and effective treatment for the new corona virus disease 2019 (COVID-19) is indeed a long way off, and there seems to be a critical need to research additional viable medications that could save countless lives in the ...
Yogesh Singh +3 more
semanticscholar +1 more source
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
openaire +1 more source