TY - JOUR
T1 - Density functional theory for transition metals and transition metal chemistry
AU - Cramer, Christopher J.
AU - Truhlar, Donald G.
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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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U2 - 10.1039/b907148b
DO - 10.1039/b907148b
M3 - Article
C2 - 19924312
AN - SCOPUS:70549084886
SN - 1463-9076
VL - 11
SP - 10757
EP - 10816
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 46
ER -