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van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads.

Topi KarilainenOana CramariucMikael KuismaKirsi TappuraTerttu I. Hukka
Published in: J. Comput. Chem. (2015)
Keyphrases
  • van der waals
  • molecular dynamics simulations
  • molecular dynamics
  • databases
  • total energy