First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

(2009) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

Implementing first principles calculations of defect migration in a fuel performance code for UN simulations

(2009) E.A. Kotomin et al.   JOURNAL OF NUCLEAR MATERIALS

Ab initio DFT+U study of He atom incorporation into UO2 crystals

(2009) Denis Gryaznov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cooperativity among defect sites inAO2+xandA4O9(A=U,Np,Pu): Density functional calculations

(2009) D. A. Andersson et al.   PHYSICAL REVIEW B

Ground-state electronic structure of actinide monocarbides and mononitrides

(2009) L. Petit et al.   PHYSICAL REVIEW B

DFT+Ucalculations of the ground state and metastable states of uranium dioxide

(2009) Boris Dorado et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

New Data on the Structure of Uranium Monocarbide

(2008) N. Vigier et al.   CHEMISTRY OF MATERIALS

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

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

First principles modelling of oxygen impurities in UN nuclear fuels

(2008) E.A. Kotomin et al.   JOURNAL OF NUCLEAR MATERIALS

Laser melting of uranium carbides

(2008) C.A. Utton et al.   JOURNAL OF NUCLEAR MATERIALS

First-principles modelling of radiation defects in advanced nuclear fuels

(2008) E.A. Kotomin et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Point defects and clustering in uranium dioxide byLSDA+Ucalculations

(2008) Hua Y. Geng et al.   PHYSICAL REVIEW B

Evaluation of first-principles techniques for obtaining materials parameters ofα-uranium and the (001)α-uranium surface

(2008) Christopher D. Taylor   PHYSICAL REVIEW B

Basic mechanisms of Frenkel pair recombinations inUO2fluorite structure calculated by molecular dynamics simulations

(2008) L. Van Brutzel et al.   PHYSICAL REVIEW B

Study of Ba and Zr stability inUO2±xby density functional calculations

(2008) G. Brillant et al.   PHYSICAL REVIEW B