Polyhedral CeO 2 Nanoparticles: Size-Dependent Geometrical and Electronic Structure
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March 2012 |
Tuning Hydrated Nanoceria Surfaces: Experimental/Theoretical Investigations of Ion Exchange and Implications in Organic and Inorganic Interactions
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February 2010 |
Rare earth nanoparticles prevent retinal degeneration induced by intracellular peroxides
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October 2006 |
Redox-active radical scavenging nanomaterials
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January 2010 |
Reaction of carboxylic acids on CeO2(111) and CeO2(100)
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September 1996 |
Redox Pathways for HCOOH Decomposition over CeO 2 Surfaces
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June 2008 |
Temperature evolution of structure and bonding of formic acid and formate on fully oxidized and highly reduced CeO2(111)
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January 2009 |
Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
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February 2005 |
Defect formation on CeO2(111) surfaces after annealing studied by STM
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April 1999 |
Dissociative Binding of Carboxylic Acid Ligand on Nanoceria Surface in Aqueous Solution: A Joint In Situ Spectroscopic Characterization and First-Principles Study
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November 2013 |
Formic Acid Adsorption on Dry and Hydrated TiO 2 Anatase (101) Surfaces by DFT Calculations
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February 2000 |
Adsorption states and mobility of trimethylacetic acid molecules on reduced TiO2(110) surface
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January 2010 |
Acetic Acid Adsorption on Anatase TiO 2 (101)
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May 2012 |
Adsorption of organic molecules on rutile TiO2 and anatase TiO2 single crystal surfaces
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January 2012 |
Orientation of carboxylates on TiO2(110)
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January 2001 |
Structure and chemical reactivity of adsorbed carboxylic acids on anatase TiO2()
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May 2002 |
Anchor group influence on molecule–metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid
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November 2005 |
Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO 2 (001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction
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February 2006 |
IR and quantum-chemical studies of carboxylic acid and glycine adsorption on rutile TiO2 nanoparticles
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April 2006 |
DFT study of carboxylic acids modes of adsorption on rutile TiO2(011) surfaces
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December 2008 |
Adsorption of Acetic Acid on Rutile TiO 2 (110) vs (011)-2 × 1 Surfaces
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February 2011 |
Study of the interaction of formic acid, formaldehyde and formamide with the bulk terminated (1×1) and reconstructed (2×1) surfaces of rutile TiO2(011)
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January 2013 |
Decomposition of Acetic Acid on Model Pt/CeO 2 Catalysts: The Effect of Surface Crowding
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June 2015 |
Catalytic Properties of Ceria and CeO 2 -Containing Materials
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November 1996 |
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
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December 2012 |
Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO 2 (111) Surface
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July 2010 |
Interfacial Effects of CeO 2 -Supported Pd Nanorod in Catalytic CO Oxidation: A Theoretical Study
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May 2015 |
Methanol Adsorption on the Clean CeO 2 (111) Surface: A Density Functional Theory Study
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July 2007 |
Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study
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July 2015 |
Computational Investigation of NO 2 Adsorption and Reduction on Ceria and M-Doped CeO 2 (111) (M = Mn, Fe) Surfaces
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May 2014 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Projector augmented-wave method
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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February 1997 |
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
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December 2005 |
Taming multiple valency with density functionals: A case study of defective ceria
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January 2005 |
Powder diffraction analysis of cerium dioxide at high pressure
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June 1993 |
A Theoretical Study of Surface Reduction Mechanisms of CeO2(111) and (110) by H2
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April 2007 |
Spectroscopic Evidence for Localized and Extended -Symmetry States in Ce
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July 1984 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Comparative Study of Benzene···X (X = O 2 , N 2 , CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients
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October 1997 |
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
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November 1997 |
Higher-accuracy van der Waals density functional
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August 2010 |
Van der Waals density functionals applied to solids
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May 2011 |
Chemical accuracy for the van der Waals density functional
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December 2009 |
Role of hydroxyl groups for the O2 adsorption on CeO2 surface: A DFT+U study
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June 2010 |
Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces
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December 2005 |
O-vacancy and surface on CeO2: A first-principles study
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May 2010 |
Adsorption and dissociation of methanol on the fully oxidized and partially reduced (111) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons
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January 2008 |
Redox properties of water on the oxidized and reduced surfaces of CeO2
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February 2003 |
Atoms in molecules
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January 1985 |
A fast and robust algorithm for Bader decomposition of charge density
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June 2006 |