title: Graph theory meets ab initio molecular dynamics: atomic structures and transformations at the nanoscale.
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.
authors.affiliation: Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne, Switzerland. fabio.pietrucci@epfl.ch
authors.forename: Fabio
authors.initials: F
authors.lastname: Pietrucci
authors.forename: Wanda
authors.initials: W
authors.lastname: Andreoni