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From DFT Cluster Calculations to Molecular Dynamics Simulation of N2 Formation on a Silica Model Surface.

Mario CacciatoreAndrea PierettiMaria RutiglianoNico Sanna
Published in: ICCSA (2) (2004)
Keyphrases
  • mathematical model
  • molecular dynamics
  • surface reconstruction
  • theoretical analysis
  • statistical methods
  • mathematical models
  • finite element method