Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

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http://www.wikidata.org/entity/Q46254069
Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition.Spin coupling in Roussin's red and black saltsBroken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron-Sulfur Enzyme in Pathogenic BacteriaHigh-spin iron(II) complexes with mono-phosphorylated 2,6-diaminopyridine ligands.Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations.DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere.Computational exploration of the mechanism of copper-catalyzed aromatic C-H bond amination of benzene via a nitrene insertion approach.Ab initio molecular dynamics study of water oxidation reaction pathways in mono-Ru catalysts.Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT StudyTERMINAL NITRIDO AND IMIDO COMPLEXES OF THE LATE TRANSITION METALSApplication of Density Functional and Density Functional Based Ligand Field Theory to Spin StatesChemical bonding and aromaticity in metalloporphyrins,Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFTPerformance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolitesDFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): effects of oxidation state, spin state, and coordination numberTowards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes
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Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

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http://www.wikidata.org/entity/Q46254069
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh
2007年學術文章
@zh-hant
name
Electronic Structure of Trigon ...... rmance of the OLYP Functional.
@en
Electronic Structure of Trigon ...... rmance of the OLYP Functional.
@nl
type
label
Electronic Structure of Trigon ...... rmance of the OLYP Functional.
@en
Electronic Structure of Trigon ...... rmance of the OLYP Functional.
@nl
prefLabel
Electronic Structure of Trigon ...... rmance of the OLYP Functional.
@en
Electronic Structure of Trigon ...... rmance of the OLYP Functional.
@nl
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P698
P921
P356
P1433
P1476
Electronic Structure of Trigon ...... ormance of the OLYP Functional
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P698
P921