Contact details

Biographical information

Research Interests

• ReaxFF Reactive Force Field Development

  • Hydrocarbons
  • Si/SiO₂
  • Proteins
  • Mo/MoOx
  • Zr/ZrO₂/Ba/BaO/Y/Y₂O₃ (high-T fuel cells)
  • Pt bulk/clusters/catalysis

• ReaxFF Reactive Force Field Applications

  • Isorenieratene cyclization
  • Enzyme catalysis
  • Diamond surfaces

• Animation library

• Publications

• ReaxFF-manual

• ReaxFF-distributions

• Incorporation of ReaxFF in a multi-hierarchical computational framework (CMDF)

• Force field subgroup meetings

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  Last modified: July, 2008