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physics.comp-ph2020
Metadynamics of paths
Davide Mandelli, Barak Hirshberg, Michele Parrinello
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstr…
cond-mat.mes-hall2020
Friction of Physisorbed Nanotubes: Rolling or Sliding?
Davide Mandelli, Roberto Guerra
The structure and motion of carbon and h-BN nanotubes (NTs) deposited on graphene is inquired theoretically by simulations based on state-of-the-art interatomic force fields. Resul…