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In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds.
By definition, a trace diagram's function is computed using signed graph coloring. For each edge coloring of the graph's edges by n labels, so that no two edges adjacent to the same vertex have the same label, one assigns a weight based on the labels at the vertices and the labels adjacent to the matrix labels. These weights become the ...
Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. [1] The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić [2] (also Harry Wiener and others). In 1988, it was ...
An example of the kind of differences that can be tested for is non-normality of the population distribution. Recurrence plot : In descriptive statistics and chaos theory, a recurrence plot (RP) is a plot showing, for a given moment in time, the times at which a phase space. In other words, it is a graph of
Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. [2] Mathematical chemistry has also sometimes been called computer chemistry , but should not be confused with computational chemistry .
Operations between graphs include evaluating the direction of a subsumption relationship between two graphs, if any, and computing graph unification. The unification of two argument graphs is defined as the most general graph (or the computation thereof) that is consistent with (i.e. contains all of the information in) the inputs, if such a ...
Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical ...
Example of Frost diagram for the manganese species. A Frost diagram or Frost–Ebsworth diagram is a type of graph used by inorganic chemists in electrochemistry to illustrate the relative stability of a number of different oxidation states of a particular substance. The graph illustrates the free energy vs oxidation state of a chemical