Results 231 to 240 of about 365,947 (287)
Novel eigenvector centrality indices for octane isomers to explore their physicochemical properties. [PDF]
Sci RepRani ASJ, Balamurugan BJ.
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Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities. [PDF]
J Chem Theory ComputAklilu Y +3 more
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Mathematical modeling and statistical analysis of breast cancer drugs using M-polynomial indices for the physical properties. [PDF]
Sci RepTawhari QM +4 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.
Klein, Douglas J. +3 more
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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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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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2013
This chapter on chemical graph theory forms part of the natural science and processes section of the ...
Estrada, Ernesto, Bonchev, Danail
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This chapter on chemical graph theory forms part of the natural science and processes section of the ...
Estrada, Ernesto, Bonchev, Danail
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WIREs Computational Molecular Science
AbstractGraph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists ...
Leonardo S. G. Leite +4 more
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AbstractGraph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists ...
Leonardo S. G. Leite +4 more
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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.
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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.
openaire +1 more source