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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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Article information


Submitted
08 Apr 2009
Accepted
20 Aug 2009
First published
21 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 10757-10816
Article type
Review Article

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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