34. Extremal chemical graphs for the arithmetic-geometric Index
Invited abstract in session FC-1: Graphs, stream Graphs.
Friday, 13:30 - 15:00Room: L226
Authors (first author is the speaker)
| 1. | Alain Hertz
|
| Polytechnique Montreal and GERAD | |
| 2. | Sébastien Bonte
|
| Algorithms Lab, Computer Science, UMONS | |
| 3. | Gauvain Devillez
|
| Algorithms Lab, Computer Science, UMONS | |
| 4. | Valentin Dusollier
|
| Algorithms Lab, Computer Science, UMONS | |
| 5. | Hadrien Mélot
|
| Algorithms Lab, Computer Science, UMONS | |
| 6. | David Schindl
|
| Informatics, University of Fribourg |
Abstract
A graph invariant is a property (typically numerical) which is preserved by isomorphism. Graph invariants play an increasingly important role in chemistry. Molecular structures are represented by graphs whose invariants constitute a kind of numerical descriptor of these structures and can therefore help to predict the behavior of chemical compounds.
The arithmetic-geometric index is a newly proposed degree-based graph invariant in mathematical chemistry. We give a sharp upper bound on the value of this invariant for connected chemical graphs of given order and size and characterize the connected chemical graphs that reach the bound. We also prove that the removal of the constraint that extremal chemical graphs must be connected does not allow to increase the upper bound.
Keywords
- Graph theory and networks
- Combinatorial Optimization
- Computational biology, bioinformatics and medicine
Status: accepted
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