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

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 pentagon...

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Bibliographic Details
Published in:	Journal of mathematical chemistry Vol. 59; no. 1; pp. 264 - 288
Main Authors:	Bille, Artur, Buchstaber, Victor, Spodarev, Evgeny
Format:	Journal Article
Language:	English
Published:	Cham Springer International Publishing 01.01.2021 Springer Nature B.V
Subjects:	Algorithms Buckminsterfullerene Chemistry Chemistry and Materials Science Classification Cluster analysis Clustering Combinatorial analysis Fullerenes Graph theory Isomers Math. Applications in Chemistry Mathematical analysis Original Paper Physical Chemistry Programming languages Quantum chemistry Software Stability criteria Theoretical and Computational Chemistry Fullerene 92E10 Combinatorial isomer Convex polytope Eigenvalue 05C90 Adjacency matrix Primary: 52B12 Secondary: 05C10 Facet spectrum Dual graph
ISSN:	0259-9791, 1572-8897
Online Access:	Get full text
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