Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study

B. Ensing, F. Buda, M.C. Gribnau, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Previously, we have shown that the ferryl ion ([Fe
Original languageEnglish
Pages (from-to)4355-65
JournalJournal of the American Chemical Society
Volume126
Issue number13
DOIs
Publication statusPublished - 2004

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