Issue 46, 2009

Density functional theory for transition metals and transition metal chemistry

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

Article information

Article type
Review Article
Submitted
08 Apr 2009
Accepted
20 Aug 2009
First published
21 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 10757-10816

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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