Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: Tunneling in the reaction N + H → NH on Ru(0001)

  • Christofer S. Tautermann, David C. Clary
  • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry
  • DOI: 10.1039/b513577j

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http://dx.doi.org/10.1039/b513577j

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