G-2025-43
Complete polyhedral description of chemical graphs of maximum degree at most 3
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référence BibTeXChemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds.
A degree-based topological
index is a molecular descriptor used to study specific physicochemical
properties of molecules. Such an index is computed from the sum of the weights of the edges of a chemical graph, each edge
having a weight defined by a formula that depends only on the degrees of its endpoints.
Given any degree-based topological index and given two integers \(n\) and \(m\), we are interested in determining chemical graphs of order \(n\) and size \(m\) that maximize or minimize the index. Focusing on chemical graphs with maximum degree at most 3, we show that this reduces to determining the extreme points of a polytope that contains at most 10 facets. We also show that the number of extreme points is at most 16, which means that
for any given \(n\) and \(m\) there are very few different classes of
extremal graphs, independently of the chosen degree-based topological index.
Paru en juin 2025 , 24 pages
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