Density functional theory for transition metals and transition metal chemistry

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 co...

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 11; no. 46; p. 10757
Main Authors Cramer, Christopher J., Truhlar, Donald G.
Format Journal Article
LanguageEnglish
Published England 01.01.2009
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Summary: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.
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ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/b907148b