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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.
[A] can provide intuitive insight about the order of each of the reagents. If plots of v / [A] vs. [B] overlay for multiple experiments with different-excess, the data are consistent with a first-order dependence on [A]. The same could be said for a plot of v / [B] vs. [A]; overlay is consistent with a first-order dependence on [B].
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 ...
Least fixed point based logics of graphs extend the first-order logic of graphs by allowing predicates (properties of vertices or tuples of vertices) defined by special fixed-point operators. This kind of definition begins with an implication, a formula stating that when certain values of the predicate are true, then other values are true as well.
The order of a bramble is the smallest size of a set of vertices that has a nonempty intersection with all of the subgraphs. The treewidth of a graph is the maximum order of any of its brambles. branch A path of degree-two vertices, ending at vertices whose degree is unequal to two. [7] branch-decomposition
A topological index may have the same value for a subset of different molecular graphs, i.e. the index is unable to discriminate the graphs from this subset. The discrimination capability is very important characteristic of topological index. To increase the discrimination capability a few topological indices may be combined to superindex. [12]
The definition of convolution between two functions and cannot be directly applied to graph signals, because the signal translation is not defined in the context of graphs. [4] However, by replacing the complex exponential shift in classical Fourier transform with the graph Laplacian eigenvectors, convolution of two graph signals can be defined ...
In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate , which is a parametric curve that follows the pathway of the reaction and indicates its progress; thus ...