Spectral clustering of combinatorial fullerene isomers based on their facet graph structure

• Published in: arXiv.org
• Main Authors: Bille, Artur, Buchstaber, Victor, Spodarev, Evgeny
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 02.10.2019
• Subjects: Algorithms; Classification; Cluster analysis; Clustering; Combinatorial analysis; Fullerenes; Graph theory; Isomers; Mathematical analysis; Mathematics - Spectral Theory; Organic chemistry; Physics - Chemical Physics; Quantum chemistry; Stability criteria
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1910.00846

After Curl, Kroto and Smalley were awarded 1996 the Nobel Prize in chemistry, fullerenes have been subject of much research. One part of that research is the prediction of a fullerene's stability using topological descriptors. It was mainly done by considering the distribution of the twelve pen...