Density functional theory for transition metals and transition metal chemistry

Physical Chemistry Chemical Physics : PCCP
Christopher J Cramer, Donald G Truhlar

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.

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Citations

Apr 3, 2012·Journal of Molecular Modeling·Keitel Cervantes-Salguero, Jorge M Seminario
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