Variations in Reactivity on Different Crystallographic Orientations of Cerium Oxide
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journal
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July 2013 |
Activity versus Selectivity of the Methanol Oxidation at Ceria Surfaces: A Comparative First-Principles Study
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journal
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September 2015 |
A density functional theory study of formaldehyde adsorption on ceria
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journal
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November 2007 |
Oxygen Vacancy-Assisted Coupling and Enolization of Acetaldehyde on CeO 2 (111)
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journal
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October 2012 |
Surface structure dependence of selective oxidation of ethanol on faceted CeO2 nanocrystals
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journal
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October 2013 |
The Entropies of Adsorbed Molecules
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journal
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October 2012 |
Probing the Surface Sites of CeO 2 Nanocrystals with Well-Defined Surface Planes via Methanol Adsorption and Desorption
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journal
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September 2012 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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journal
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December 2000 |
Many competing ceria (110) oxygen vacancy structures: From small to large supercells
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journal
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July 2012 |
Pathways for Ethanol Dehydrogenation and Dehydration Catalyzed by Ceria (111) and (100) Surfaces
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journal
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January 2015 |
Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces
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journal
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October 2010 |
Biodistribution and biopersistence of ceria engineered nanomaterials: size dependence
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journal
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April 2013 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Adsorption and Reaction of C 1 −C 3 Alcohols over CeO X (111) Thin Films
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journal
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July 2010 |
Hydrogen Cycle on CeO 2 (111) Surfaces: Density Functional Theory Calculations
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journal
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October 2007 |
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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journal
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January 2008 |
A density functional theory study of formaldehyde adsorption and oxidation on CeO2(111) surface
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journal
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January 2010 |
Support Effect in Oxide Catalysis: Methanol Oxidation on Vanadia/Ceria
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October 2014 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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journal
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July 1996 |
Nudged elastic band method for finding minimum energy paths of transitions
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conference
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November 2011 |
The surface chemistry of cerium oxide
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journal
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March 2015 |
CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
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journal
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May 2008 |
Hydrogen and methoxy coadsorption in the computation of the catalytic conversion of methanol on the ceria (111) surface
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journal
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June 2016 |
Density Functional Theory Study of Methanol Decomposition on the CeO 2 (110) Surface
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journal
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February 2008 |
Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study
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journal
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July 2015 |
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
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journal
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December 2012 |
Antioxidant Properties of Cerium Oxide Nanocrystals as a Function of Nanocrystal Diameter and Surface Coating
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journal
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October 2013 |
Controlled synthesis and assembly of ceria-based nanomaterials
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journal
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July 2009 |
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
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journal
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December 2007 |
Adsorption and reaction of methanol on thin-film cerium oxide
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journal
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April 2006 |
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
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journal
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December 2005 |
Structure and reactivity of V 2 O 5 : bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions
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journal
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January 2004 |
Methanol Adsorption on the Clean CeO 2 (111) Surface: A Density Functional Theory Study
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journal
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July 2007 |
Adsorption and Reaction of Methanol over CeO X (100) Thin Films
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journal
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March 2013 |
Reactions of Methanol with Pristine and Defective Ceria (111) Surfaces: A Comparison of Density Functionals
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journal
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October 2014 |
Development of Low Temperature Three-Way Catalysts for Future Fuel Efficient Vehicles
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journal
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January 2015 |
Isopropanol oxidation by pure metal oxide catalysts: number of active surface sites and turnover frequencies
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journal
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November 2002 |
Projector augmented-wave method
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journal
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
Ab initiomolecular dynamics for liquid metals
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journal
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January 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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journal
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May 1994 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal
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October 1996 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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journal
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January 1998 |
First-principles and study of cerium oxides: Dependence on the effective U parameter
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journal
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January 2007 |
Surface properties of from first principles
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journal
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February 2004 |
Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced
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journal
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October 2015 |
Thermal desorption of gases
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journal
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July 1962 |
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
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journal
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September 1976 |
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
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journal
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April 2020 |
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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journal
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May 2021 |
High-resolution X-ray luminescence extension imaging
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journal
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February 2021 |
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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journal
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February 2020 |