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

共 1310 条

[1] Seven-dimensional microcanonical treatment of hydrogen dissociation dynamics on Cu(III): Clarifying the essential role of surface phonons
Abbott, H. L.
Harrison, I.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (02)
[2] Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
Abild-Pedersen, F.
Greeley, J.
Studt, F.
Rossmeisl, J.
Munter, T. R.
Moses, P. G.
Skulason, E.
Bligaard, T.
Norskov, J. K.
[J]. PHYSICAL REVIEW LETTERS, 2007, 99 (01)
[3] Methane activation on Ni(111):: Effects of poisons and step defects
Abild-Pedersen, F
Lytken, O
Engbæk, J
Nielsen, G
Chorkendorff, I
Norskov, JK
[J]. SURFACE SCIENCE, 2005, 590 (2-3) : 127 - 137
[4] Effects of thioether substituents on the O2 reactivity of β-diketiminate-Cu(I) complexes:: Probing the role of the methionine ligand in copper monooxygenases
Aboelella, NW
Gherman, BF
Hill, LMR
York, JT
Holm, N
Young, VG
Cramer, CJ
Tolman, WB
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (10) : 3445 - 3458
[5] Bistridentate Ruthenium(II)polypyridyl-Type Complexes with Microsecond 3MLCT State Lifetimes: Sensitizers for Rod-Like Molecular Arrays
Abrahamsson, Maria
Jager, Michael
Kumar, Rohan J.
Osterman, Tomas
Persson, Petter
Becker, Hans-Christian
Johansson, Olof
Hammarstrom, Leif
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (46) : 15533 - 15542
[6] Reaction mechanisms of mononuclear non-heme iron oxygenases
Abu-Omar, MM
Loaiza, A
Hontzeas, N
[J]. CHEMICAL REVIEWS, 2005, 105 (06) : 2227 - 2252
[7] Influence of thermal fluctuations on interfacial electron transfer in functionalized TiO2 semiconductors
Abuabara, SG
Rego, LGC
Batista, VS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (51) : 18234 - 18242
[8] Comment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110, 2005]
Adamo, C
Barone, V
Bencini, A
Broer, R
Filatov, M
Harrison, NM
Illas, F
Malrieu, JP
Moreira, IDR
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (10)
[9] On the calculation and modeling of magnetic exchange interactions in weakly bonded systems:: The case of the ferromagnetic copper(II) μ2-azido bridged complexes
Adamo, C
Barone, V
Bencini, A
Totti, F
Ciofini, I
[J]. INORGANIC CHEMISTRY, 1999, 38 (09) : 1996 - 2004
[10] A hybrid density functional study of the first-row transition-metal monocarbonyls
Adamo, C
Lelj, F
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (24) : 10605 - 10613

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