Speaker
Description
Molecular descriptor is a graph-theoretical invariant (value assigned to a graph that is invariant to isomorphism). There are thousands of molecular descriptors that are of interest to mathematics and chemistry. They have been used to predict the properties of different chemical compounds even before such compounds are synthesized (in so-called “in silico” experiments). In order to do so, it is important to find relations between the molecular structure of a given compound and its properties and activities (QSAR and QSPR).
Extremal graph theory is a branch of mathematics that studies extremal properties of graph-theoretical invariants (including molecular descriptors). It is of interest to find the minimum and maximum of these invariants in different families of graphs. These extrema may correspond to the chemically most interested compounds.
In this talk Geometric-arithmetic index, augmented Zagreb index, and Adriatic descriptors wil be presented. Their relation with chemical properties will be discussed and their extremal properties will be analyzed.
