Density functional theory for transition metals and transition metal chemistry

被引：1370

作者：

Cramer, Christopher J. ^{[1
]}

Truhlar, Donald G.

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 46期

基金：

美国国家科学基金会;

关键词：

INITIO MOLECULAR-DYNAMICS; EFFECTIVE CORE POTENTIALS; X-RAY-ABSORPTION; GENERALIZED-GRADIENT-APPROXIMATION; ELECTRONIC-STRUCTURE CALCULATIONS; EXCHANGE-CORRELATION FUNCTIONALS; H BOND ACTIVATION; QUANTUM-CHEMICAL CHARACTERIZATION; NITROUS-OXIDE DECOMPOSITION; SELF-INTERACTION CORRECTION;

D O I：

10.1039/b907148b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：10757 / 10816

页数：60

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