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research article
Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale
Pietrucci, Fabio
•
Andreoni, Wanda
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.
Type
research article
Web of Science ID
WOS:000293977000011
Authors
Pietrucci, Fabio
•
Andreoni, Wanda
Publication date
2011
Published in
Volume
107
Article Number
085504
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
December 16, 2011
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