Computational comparison of stepwise oxidation and O-O bond formation in mononuclear ruthenium water oxidation catalysts

Emily A.A. Jarvis, Brian Lee, Bradley Neddenriep, Wendy Shoemaker

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)8-16
Number of pages9
JournalChemical Physics
Volume417
DOIs
StatePublished - May 16 2013

ASJC Scopus Subject Areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Keywords

  • Computational chemistry
  • Density functional theory
  • Mononuclear ruthenium catalysts
  • Water oxidation

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