Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce.
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Oxygen vacancy formation in CeO2 and Ce(1-x)Zr(x)O2 solid solutions: electron localization, electrostatic potential and structural relaxation.Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.Density functional theory study of CO2 capture with transition metal oxides and hydroxides.Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO₃ (B = Cr, Mn, Fe, Co and Ni).Proposing the prospects of Ti3CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study.The local projection in the density functional theory plus U approach: A critical assessment.Towards quantifying the role of exact exchange in predictions of transition metal complex properties.Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionals.Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments
P2860
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P2860
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh
2011年學術文章
@zh-hant
name
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@en
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@nl
type
label
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@en
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@nl
prefLabel
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@en
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@nl
P356
P1476
Calibration of the DFT/GGA+U M ...... l Oxides of Ti, V, Mo, and Ce.
@en
P2093
Suzanne Lutfalla
Vladimir Shapovalov
P304
P356
10.1021/CT200202G
P577
2011-06-16T00:00:00Z