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  • Computational Chemistry

  • Molecular vibration and Collision
  • Quantum approaches for calculation of reaction rates
  • Molecular shape and intermolecular forces
  • Quantum mechanical methods for molecular electronic and geometric structure
  • Modelling of solids
  • Force-fields in the solid state
  • Monte Carlo Methods
  • Defects and impurities
  • Mott-Littleton approaches
  • calculating surface relaxation
  • minimisation methods
  • transition state theory
  • embedded cluster method
  • Pseudopotentials plane-waves and natural orbitals
  • Car-Parrinello molecular dynamics
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