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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 ...
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 .
Example Bjerrum plot: Change in carbonate system of seawater from ocean acidification.. A Bjerrum plot (named after Niels Bjerrum), sometimes also known as a Sillén diagram (after Lars Gunnar Sillén), or a Hägg diagram (after Gunnar Hägg) [1] is a graph of the concentrations of the different species of a polyprotic acid in a solution, as a function of pH, [2] when the solution is at ...
[2] An example is the complexation of two molecules. The distance between both of them is the collective variable, where the atomic positions are the individual variables x i and the reaction coordinate ξ would be the full path of association and dissociation. By applying a bias to the collective variables the simulation can be 'steered ...
The Q 10 coefficient represents the degree of temperature dependence a muscle exhibits as measured by contraction rates. [2] A Q 10 of 1.0 indicates thermal independence of a muscle whereas an increasing Q 10 value indicates increasing thermal dependence. Values less than 1.0 indicate a negative or inverse thermal dependence, i.e., a decrease ...
In graph theory, a part of mathematics, a k-partite graph is a graph whose vertices are (or can be) partitioned into k different independent sets. Equivalently, it is a graph that can be colored with k colors, so that no two endpoints of an edge have the same color. When k = 2 these are the bipartite graphs, and when k = 3 they are called the ...
In chemistry, an activated complex represents a collection of intermediate structures in a chemical reaction when bonds are breaking and forming. The activated complex is an arrangement of atoms in an arbitrary region near the saddle point of a potential energy surface . [ 1 ]
In graph theory, the degree of a vertex is its number of connections. In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a chemical element can make. For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence.