Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles

Journal of Molecular Modeling ◽

10.1007/s00894-010-0671-2 ◽

2010 ◽

Vol 16 (10) ◽

pp. 1617-1623 ◽

Author(s):

Talgat M. Inerbaev ◽

Sudipta Seal ◽

Artëm E. Masunov

Keyword(s):

Oxygen Vacancy ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Vacancy Formation ◽

Functional Study ◽

Ceria Nanoparticles ◽

Density Functional Study ◽

Oxygen Vacancy Formation

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A density functional study of oxygen vacancy formation on α-Fe2O3(0001) surface and the effect of supported Au nanoparticles

Research on Chemical Intermediates ◽

10.1007/s11164-015-1984-7 ◽

2015 ◽

Vol 41 (12) ◽

pp. 9587-9601 ◽

Author(s):

Soon Wen Hoh ◽

Liam Thomas ◽

Glenn Jones ◽

David J. Willock

Keyword(s):

Oxygen Vacancy ◽

Density Functional ◽

Au Nanoparticles ◽

Vacancy Formation ◽

Functional Study ◽

Density Functional Study ◽

Oxygen Vacancy Formation

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Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins

The Journal of Physical Chemistry B ◽

10.1021/jp071745v ◽

2007 ◽

Vol 111 (28) ◽

pp. 8290-8304 ◽

Author(s):

Christian Remenyi ◽

Roman Reviakine ◽

Martin Kaupp

Keyword(s):

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Copper Proteins ◽

Blue Copper Proteins ◽

Blue Copper ◽

Density Functional Study ◽

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The Effect of Axial Mg Ligation on the Geometry and Spin Density Distribution of Chlorophyll and Bacteriochlorophyll Cation Free Radical Models: A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja010522u ◽

2001 ◽

Vol 123 (44) ◽

pp. 11042-11046 ◽

Author(s):

Patrick J. O'Malley ◽

Simon J. Collins

Keyword(s):

Free Radical ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Density Functional Study

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Modification of Spin Density Distribution via Specific Hydrogen Bond Interactions: An Experimental, UHF, and Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja970801a ◽

1997 ◽

Vol 119 (29) ◽

pp. 6833-6836 ◽

Author(s):

Vincent M. Rotello

Keyword(s):

Hydrogen Bond ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Density Functional Study ◽

Hydrogen Bond Interactions

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Effect of Hydrogen Bonding on the Spin Density Distribution and Hyperfine Couplings of thep-Benzosemiquinone Anion Radical in Alcohol Solvents: A Hybrid Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp973032q ◽

1997 ◽

Vol 101 (50) ◽

pp. 9813-9817 ◽

Author(s):

Patrick J. O'Malley

Keyword(s):

Hydrogen Bonding ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Anion Radical ◽

Spin Density Distribution ◽

Functional Study ◽

Alcohol Solvents ◽

Hybrid Density Functional ◽

Hyperfine Couplings

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Effect of transition metal Fe adsorption on CeO 2 (110) surface in the methane activation and oxygen vacancy formation: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2017.04.028 ◽

2017 ◽

Vol 416 ◽

pp. 547-564 ◽

Author(s):

Dong Tian ◽

Chunhua Zeng ◽

Hua Wang ◽

Xianming Cheng ◽

Yane Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Vacancy ◽

Density Functional ◽

Methane Activation ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Vacancy Formation

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Density Functional Studies of the Spin Density Distribution of the P865 Cation Radical in the Reaction Center ofRb sphaeroides

Biochemistry ◽

10.1021/bi801395s ◽

2008 ◽

Vol 47 (50) ◽

pp. 13261-13266 ◽

Author(s):

Benjamin Robotham ◽

Patrick J. O’Malley

Keyword(s):

Density Distribution ◽

Spin Density ◽

Reaction Center ◽

Density Functional ◽

Cation Radical ◽

Spin Density Distribution ◽

Functional Studies

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Spin density functional study of magnetism in potassium-loaded zeolite A

Physical Review B ◽

10.1103/physrevb.80.220410 ◽

2009 ◽

Vol 80 (22) ◽

Author(s):

Yoshiro Nohara ◽

Kazuma Nakamura ◽

Ryotaro Arita

Keyword(s):

Spin Density ◽

Density Functional ◽

Functional Study ◽

Zeolite A ◽

Density Functional Study

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Vacancy formation in δ-plutonium: A density-functional study in the generalized gradient approximation

EPL (Europhysics Letters) ◽

10.1209/epl/i2005-10094-2 ◽

2005 ◽

Vol 71 (3) ◽

pp. 412-417 ◽

Author(s):

G Robert ◽

A Pasturel ◽

B Siberchicot

Keyword(s):

Density Functional ◽

Vacancy Formation ◽

Functional Study ◽

Generalized Gradient ◽

Density Functional Study ◽

Generalized Gradient Approximation

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Oxygen vacancy formation and the induced defect states in HfO2 and Hf-silicates – A first principles hybrid functional study

Microelectronics Reliability ◽

10.1016/j.microrel.2013.10.013 ◽

2014 ◽

Vol 54 (6-7) ◽

pp. 1119-1124 ◽

Author(s):

Tsung-Ju Chen ◽

Chin-Lung Kuo

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Vacancy Formation ◽

Functional Study ◽

Defect States ◽

Hybrid Functional ◽

Oxygen Vacancy Formation

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