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Issue 46, 2009
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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.

Graphical abstract: Density functional theory for transition metals and transition metal chemistry

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Publication details

The article was received on 08 Apr 2009, accepted on 20 Aug 2009, published on 21 Oct 2009 and first published online on 21 Oct 2009


Article type: Review Article
DOI: 10.1039/B907148B
Citation: Phys. Chem. Chem. Phys., 2009,11, 10757-10816
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    Density functional theory for transition metals and transition metal chemistry

    C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys., 2009, 11, 10757
    DOI: 10.1039/B907148B

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