Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
Physical Chemistry Chemical Physics, 2009•pubs.rsc.org
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.
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.
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.
The Royal Society of Chemistry以上显示的是最相近的搜索结果。 查看全部搜索结果