Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.
about
The MP2-F12 method in the TURBOMOLE program packageTurbomoleFragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.Investigation of interstitial hydrogen and related defects in ZnO.Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N2 on the rutile (110) surface.Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study.Initial stages of CO2 adsorption on CaO: a combined experimental and computational study.Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.A combined experimental and computational study on the adsorption and reactions of NO on rutile TiO2.Adsorption, activation, and dissociation of oxygen on doped oxides.Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface.Covalent bonding in heavy metal oxides.Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).The direct approach to gravitation and electrostatics method for periodic systems.Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001).Sites for methane activation on lithium-doped magnesium oxide surfaces.Concentration of vacancies at metal-oxide surfaces: case study of MgO(100).Electron localization in defective ceria films: a study with scanning-tunneling microscopy and density-functional theory.Ordering of oxygen vacancies and excess charge localization in bulk ceria: ADFT+Ustudy
P2860
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P2860
Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.
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
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-hant
name
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@en
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@nl
type
label
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@en
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@nl
prefLabel
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@en
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@nl
P2093
P2860
P356
P1476
Point defects in CaF2 and CeO2 ...... tatic embedded cluster method.
@en
P2093
Asbjörn M Burow
Jens Döbler
Marek Sierka
P2860
P304
P356
10.1063/1.3123527
P407
P577
2009-05-01T00:00:00Z