Density functional theory for transition metals and transition metal chemistry

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Abstract

We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

Original languageEnglish (US)
Pages (from-to)10757-10816
Number of pages60
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number46
DOIs
StatePublished - Jan 1 2009

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