Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis

Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis

This paper reviews some of our developments in algorithmic graph theory, with some applications in physical chemistry and catalysis. Two levels of granularity in the topological graphs have been developed: atomistic 2D-MolGraphs and coarse-grained polygraphs of H-bonded cycles. These graphs have bee...

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Bibliographic Details
Main Authors: Bougueroua, Sana, Aboulfath, Ylène, Cimas, Alvaro, Hashemi, Ali,  Pidko, Evgeny A., Barth, Dominique, Gaigeot, Marie-Pierre
Format: Article
Language:English
Published: Académie des sciences 2024-11-01
Series:Comptes Rendus. Chimie
Subjects:
Algorithmic graph theory
Conformational search
Molecular dynamics
Identification of conformers
Pathways
Reaction network
Online Access:https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.317/
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https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.317/

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