Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria

Universal enthalpy-entropy compensation rule for the deformation of metallic glasses

(2015) Yun-Jiang Wang et al.   PHYSICAL REVIEW B

Edge dislocation slows down oxide ion diffusion in doped CeO2 by segregation of charged defects

(2015) Lixin Sun et al.   Nature Communications

Ceria co-doping: synergistic or average effect?

(2014) Mario Burbano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A combined DFT + U and Monte Carlo study on rare earth doped ceria

(2014) Steffen Grieshammer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of temperature-dependent diffusion coefficients for helium in α-Ti

(2013) Yong Lu et al.   JOURNAL OF APPLIED PHYSICS

Transport Properties in the CeO2–x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration

(2013) José J. Plata et al.   Journal of Physical Chemistry C

Entropies of defect formation in ceria from first principles

(2013) Steffen Grieshammer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initioanalysis of the defect structure of ceria

(2013) T. Zacherle et al.   PHYSICAL REVIEW B

Promoted Ceria: A Structural, Catalytic, and Computational Study

(2013) Ramzi Farra et al.   ACS Catalysis

A concerted migration mechanism of mixed oxide ion and electron conduction in reduced ceria studied by first-principles density functional theory

(2012) Masanobu Nakayama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

(2012) Marck Lumeij et al.   SOLID STATE IONICS

Oxygen ion conductivity of doped ceria: A Kinetic Monte Carlo study

(2012) B.O.H. Grope et al.   SOLID STATE IONICS

Diffusion of La and Mn in Ba0.5Sr0.5Co0.8Fe0.2O3−δpolycrystalline ceramics

(2011) Steven P. Harvey et al.   Energy & Environmental Science

Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach

(2011) Patrick R. L. Keating et al.   Journal of Physical Chemistry C

Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design

(2011) Pratik P. Dholabhai et al.   JOURNAL OF SOLID STATE CHEMISTRY

A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: The Effect of the Dopant Distribution

(2010) A. Tarancón et al.   Fuel Cells

First Principles Assessment of Carbon Absorption into FeAl and Fe3Si: Toward Prevention of Cementite Formation and Metal Dusting of Steels

(2010) Donald F. Johnson et al.   Journal of Physical Chemistry C

Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study

(2010) James Hooper et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A density functional study of defect migration in gadolinium doped ceria

(2010) Pratik P. Dholabhai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Activation entropies for diffusion in cubic silicon carbide from first principles

(2010) O. N. Bedoya-Martínez et al.   PHYSICAL REVIEW B

On the Application of Transition State Theory to Atomic-Scale Wear

(2010) Tevis D. B. Jacobs et al.   TRIBOLOGY LETTERS

Oxygen Transport in Sc-Doped CeO2: Cation (45Sc) NMR as a Probe of Anionic Conductivity†

(2009) Hugo J. Avila-Paredes et al.   CHEMISTRY OF MATERIALS

High-Resolution 89Y and 45Sc NMR Spectroscopic Study of Short-Range Structural Order in Nanocrystalline Y- and Sc-doped CeO2 and ZrO2

(2009) Pragati Jain et al.   Journal of Physical Chemistry C

Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes

(2009) A. S. Fedorov et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations

(2009) Péter Ágoston et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations

(2009) Masanobu Nakayama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption and diffusion ofSCH3radicals andAu(SCH3)2complexes on the unreconstructed Au(111) surface in the submonolayer coverage regime

(2009) Andreas Franke et al.   PHYSICAL REVIEW B

Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)

(2009) M. Verónica Ganduglia-Pirovano et al.   PHYSICAL REVIEW LETTERS

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural, morphological and electrical properties of Gd0.1Ce0.9O1.95 prepared by a citrate complexation method

(2008) Rodolfo O. Fuentes et al.   JOURNAL OF POWER SOURCES

Surface diffusion coefficients: Substrate dynamics matters

(2008) LingTi Kong et al.   PHYSICAL REVIEW B

Temperature-dependent diffusion coefficients fromab initiocomputations: Hydrogen, deuterium, and tritium in nickel

(2008) Erich Wimmer et al.   PHYSICAL REVIEW B

First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound

(2008) Kazuaki Toyoura et al.   PHYSICAL REVIEW B

Unconventional Superconductivity with a Sign Reversal in the Order Parameter ofLaFeAsO1−xFx

(2008) I. I. Mazin et al.   PHYSICAL REVIEW LETTERS