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• W2079698839 abstract "Social permutation invariant coordinates are introduced describing the bond network around a given atom. They originate from the largest eigenvalue and the corresponding eigenvector of the contact matrix, are invariant under permutation of identical atoms, and bear a clear signature of an order-disorder transition. Once combined with ab initio metadynamics, these coordinates are shown to be a powerful tool for the discovery of low-energy isomers of molecules and nanoclusters as well as for a blind exploration of isomerization, association, and dissociation reactions." @default.
• W2079698839 created "2016-06-24" @default.
• W2079698839 creator A5015296013 @default.
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• W2079698839 date "2011-08-17" @default.
• W2079698839 modified "2023-10-13" @default.
• W2079698839 title "Graph Theory Meets<i>Ab Initio</i>Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale" @default.
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• W2079698839 doi "https://doi.org/10.1103/physrevlett.107.085504" @default.
• W2079698839 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21929175" @default.
• W2079698839 hasPublicationYear "2011" @default.
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