The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry.
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Metal Ion Modeling Using Classical MechanicsA unified set of experimental organometallic data used to evaluate modern theoretical methods.The permanent electric dipole moments of cobalt monofluoride, CoF, and monohydride, CoH.The permanent electric dipole moment of vanadium monosulfide.Characterization of Tunable Radical Metal-Carbenes: Key Intermediates in Catalytic Cyclopropanation.Communication: Random phase approximation renormalized many-body perturbation theory.Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexesDFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bondsAssessment of the "6-31+G** + LANL2DZ" mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexesSize-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective.Magnetic exchange couplings evaluated with Rung 3.5 density functionals.Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3.Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic moleculesStacking of metal chelates with benzene: can dispersion-corrected DFT be used to calculate organic-inorganic stacking?Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductaseDensity functional localized orbital corrections for transition metals.Types of single particle symmetry breaking in transition metal oxides due to electron correlation.A density functional for strong correlation in atoms.Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo.Metal-ligand cooperation in catalytic intramolecular hydroamination: a computational study of iridium-pyrazolato cooperative activation of aminoalkenes.Quantum chemical treatments of metal clusters.Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems.On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.Comparative study of the structures of copper, silver, and gold icosamers: Influence of metal type and charge state.Quantum Monte Carlo study of porphyrin transition metal complexes.O2 binding to heme is strongly facilitated by near-degeneracy of electronic states.Harnessing the meta-generalized gradient approximation for time-dependent density functional theory.Oxidation of phenyl and hydride ligands of bis(pentamethylcyclopentadienyl)hafnium derivatives by nitrous oxide via selective oxygen atom transfer reactions: insights from quantum chemistry calculations.Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals.DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements.A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods.Computational approaches for deciphering the equilibrium and kinetic properties of iron transport proteins.Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesis.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.
P2860
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P2860
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
The performance of semilocal a ...... 3d transition-metal chemistry.
@en
The performance of semilocal a ...... 3d transition-metal chemistry.
@nl
type
label
The performance of semilocal a ...... 3d transition-metal chemistry.
@en
The performance of semilocal a ...... 3d transition-metal chemistry.
@nl
prefLabel
The performance of semilocal a ...... 3d transition-metal chemistry.
@en
The performance of semilocal a ...... 3d transition-metal chemistry.
@nl
P356
P1476
The performance of semilocal a ...... 3d transition-metal chemistry.
@en
P2093
John P Perdew
P304
P356
10.1063/1.2162161
P407
P577
2006-01-01T00:00:00Z