Séminaire CIMMUL | Alain Hertz
jeu. 23 oct.
|Local PLT-2510
Determining optimal molecules via a polyhedral description of chemical graphs
Heure et lieu
23 oct. 2025, 14 h 00 – 15 h 00
Local PLT-2510, 1065 Av. de la Médecine, Québec, QC G1V 0A6, Canada
À propos de l'événement
Determining optimal molecules via a polyhedral description of chemical graphs
Alain Hertz
Department of Mathematics and Industrial Engineering Polytechnique Montréal
Abstract
A chemical graph is a simple, connected graph of maximum degree 3 or 4 (depending on the context). Such graphs represent molecules, where vertices are associated to atoms and edges to chemical bonds. Degree-based topological indices play a fundamental role in mathematical chemistry by capturing the structural properties of molecules and predicting their physicochemical behavior. These indices are calculated as the sum of the edge weights of the chemical graph, each edge having a weight defined by a formula that depends only on the degrees of its endpoints.
Numerous scientific papers have been published with the primary objective of characterizing chemical graphs that optimize (maximize or minimize) one of these degree-based topological indices. Restricting our attention to chemical graphs with maximum degree at most 3, we show that whatever the…