Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?
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Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst.Hydrogen evolution catalyzed by cobalt diimine-dioxime complexes.Computational study of the activated O(H) state in the catalytic mechanism of cytochrome c oxidase.Computational electrochemistry: prediction of liquid-phase reduction potentials.Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides.Spectroscopic, structural and computational analysis of [Re(CO)3(dippM)Br](n+) (dippM = 1,1'-bis(diiso-propylphosphino)metallocene, M = Fe, n = 0 or 1; M = Co, n = 1).Characterization of proton coupled electron transfer in a biomimetic oxomanganese complex: Evaluation of the DFT B3LYP level of theory.Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands.A protocol to evaluate one electron redox potential for iron complexes.Homoleptic tetrakis(silyl) complexes of Pd(0) and Pt(0) featuring metal-centred heterocubane structures: evidence for the existence of the corresponding mononuclear Pd(I) and Pt(I) complexes.Primary amino-functionalized N-heterocyclic carbene ligands as support for Au(I)···Au(I) interactions: structural, electrochemical, spectroscopic and computational studies of the dinuclear [Au2(NH2(CH2)2imMe)2][NO3]2.Dependence of pKa on solute cavity for diprotic and triprotic acids.A computational study of the mechanism of hydrogen evolution by cobalt(diimine-dioxime) catalysts.A highly oxidizing and isolable oxoruthenium(V) complex [Ru(V)(N4O)(O)]2+: electronic structure, redox properties, and oxidation reactions investigated by DFT calculations.Toward robust computational electrochemical predicting the environmental fate of organic pollutants.Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy?In search of the best DFT functional for dealing with organic anionic species.Mechanistic Insight into the Intramolecular Benzylic C-H Nitrene Insertion Catalyzed by Bimetallic Paddlewheel Complexes: Influence of the Metal Centers.Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?A DFT investigation of the blue bottle experiment: E∘half-cell analysis of autoxidation catalysed by redox indicators.Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.The secondary coordination sphere and axial ligand effects on oxygen reduction reaction by iron porphyrins: a DFT computational study.Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution.Prediction of the reduction potential of tris(2,2'-bipyridinyl)iron(III/II) derivatives.Electrocatalytic reduction of CO2 by thiophene-substituted rhenium(i) complexes and by their polymerized films.A computational investigation into the redox chemistry of Mo- and W-tris(diselenolene) complexesIdentifying similarities and differences between analogous bisdithiolene and bisdiselenolene complexes: A computational studyTheory of Ferrocenyl Compounds
P2860
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P2860
Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh
2009年學術文章
@zh-hant
name
Calculation of one-electron re ...... th density functional methods?
@en
Calculation of one-electron re ...... th density functional methods?
@nl
type
label
Calculation of one-electron re ...... th density functional methods?
@en
Calculation of one-electron re ...... th density functional methods?
@nl
prefLabel
Calculation of one-electron re ...... th density functional methods?
@en
Calculation of one-electron re ...... th density functional methods?
@nl
P2093
P356
P1476
Calculation of one-electron re ...... th density functional methods?
@en
P2093
Elena Jakubikova
Enrique R Batista
Lindsay E Roy
M Graham Guthrie
P304
P356
10.1021/JP811388W
P407
P577
2009-06-01T00:00:00Z