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Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: An insight from static and molecular dynamics simulations.

Lukasz PiekosMariusz Pawel Mitoraj
Published in: J. Comput. Chem. (2013)
Keyphrases
  • molecular dynamics simulations
  • molecular dynamics
  • high level
  • high performance computing
  • database
  • theoretical analysis