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
收藏
页码：10757 / 10816
页数：60
相关论文
共 1310 条
  • [31] Pathways for dissociative methane chemisorption on Pt{110}-(1x2)
    Anghel, AT
    Wales, DJ
    Jenkins, SJ
    King, DA
    [J]. PHYSICAL REVIEW B, 2005, 71 (11):
  • [32] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I
    ANISIMOV, VI
    ZAANEN, J
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1991, 44 (03): : 943 - 954
  • [33] FIRST-PRINCIPLES CALCULATION OF NIO VALENCE SPECTRA IN THE IMPURITY ANDERSON-MODEL APPROXIMATION
    ANISIMOV, VI
    KUIPER, P
    NORDGREN, J
    [J]. PHYSICAL REVIEW B, 1994, 50 (12) : 8257 - 8265
  • [34] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method
    Anisimov, VI
    Aryasetiawan, F
    Lichtenstein, AI
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) : 767 - 808
  • [35] [Anonymous], 2007, REV COMPUT CHEM
  • [36] [Anonymous], 2017, J MOL STRUCT, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014
  • [37] NWChem for materials science
    Aprà, E
    Bylaska, EJ
    Dean, DJ
    Fortunelli, A
    Gao, F
    Krstic, PS
    Wells, JC
    Windus, TL
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2003, 28 (02) : 209 - 221
  • [38] Hybrid exchange correlation functionals and potentials: Concept elaboration
    Arbuznikov, A. V.
    [J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2007, 48 : S1 - S31
  • [39] From local hybrid functionals to "localized local hybrid" potentials: Formalism and thermochemical tests
    Arbuznikov, Alexei V.
    Kaupp, Martin
    Bahmann, Hilke
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (20)
  • [40] Local hybrid exchange-correlation functionals based on the dimensionless density gradient
    Arbuznikov, Alexei V.
    Kaupp, Martin
    [J]. CHEMICAL PHYSICS LETTERS, 2007, 440 (1-3) : 160 - 168
12345678910