Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

Surfactant-Assisted Hydrothermal Synthesis of Single phase Pyrite FeS2Nanocrystals

(2009) Cyrus Wadia et al.   CHEMISTRY OF MATERIALS

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

(2009) Marc Blanchard et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid†

(2009) Ann E. Mattsson et al.   Journal of Chemical Theory and Computation

Electronic and magnetic structure ofFe3S4:GGA+Uinvestigation

(2009) A. J. Devey et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Insight into the performance of GGA functionals for solid-state calculations

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

The AM05 density functional applied to solids

(2008) Ann E. Mattsson et al.   JOURNAL OF CHEMICAL PHYSICS

High-precision calculation of Hartree-Fock energy of crystals

(2008) M. J. Gillan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reply to “Comment on ‘More accurate generalized gradient approximation for solids’”

(2008) Zhigang Wu et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS