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Density Functional Theory for Transition Metals and Transition Metal Chemistry

Cramer, C. J.; Truhlar, D. G.
Phys. Chem. Chem. Phys. 2009, 11, 10757 (doi:10.1039/b907148b).

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.