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
Author(s)
Pietrucci, Fabio
Andreoni, Wanda
Date Issued
2011
Published in
Volume
107
Article Number
085504
Editorial or Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
December 16, 2011
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