Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA.
Phys Chem Chem Phys. 2009 Dec 14;11(46):10757-816. doi: 10.1039/b907148b. Epub 2009 Oct 21.
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.
我们介绍了密度泛函理论，并回顾了其在过渡金属化学中的应用的最新进展。所涵盖的主题包括局域、泛函、杂化、杂化泛函、混合泛函和范围分离泛函、能带理论、软件、验证测试以及在自旋态、磁交换耦合、光谱、结构、反应性和催化中的应用，包括分子、团簇、纳米粒子、表面和固体。
