Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations

Elastic and thermodynamic properties of the Ni–B system studied by first-principles calculations and experimental measurements

(2010) Yi Kong et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

(2010) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Vacancy ordering and electronic structure of γ-Fe2O3(maghemite): a theoretical investigation

(2010) Ricardo Grau-Crespo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Environmental conditions to achieve low adhesion and low friction on diamond surfaces

(2010) Haibo Guo et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory

(2010) Hualei Zhang et al.   PHYSICAL REVIEW B

Bulk and key surface structures of hematite, magnetite, and goethite: A density functional theory study

(2009) G. J. Martin et al.   AMERICAN MINERALOGIST

Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides

(2009) Nathan Pinney et al.   CHEMISTRY OF MATERIALS

Crystal structure and hydroxyl group vibrational frequencies of phyllosilicates by DFT methods

(2009) Joaquín Ortega-Castro et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Hybrid density functional theory study of the high-pressure polymorphs ofα-Fe2O3hematite

(2009) Nicholas C. Wilson et al.   PHYSICAL REVIEW B

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

(2009) Pablo Rivero et al.   PHYSICAL REVIEW B

Critical reexamination of resonant soft x-ray Bragg forbidden reflections in magnetite

(2009) S. B. Wilkins et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

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

Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces

(2009) Benedict Russell et al.   PHYSICAL REVIEW B

Pressure-temperature stability studies of FeOOH using X-ray diffraction

(2008) A.E. Gleason et al.   AMERICAN MINERALOGIST

Periodic density functional theory calculations of bulk and the (010) surface of goethite

(2008) James D Kubicki et al.   GEOCHEMICAL TRANSACTIONS

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of localization of the semicore density on the physical properties of transition and noble metals

(2008) Virginie Trinité et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The SIESTA method; developments and applicability

(2008) Emilio Artacho et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Size-Driven Structural and Thermodynamic Complexity in Iron Oxides

(2008) A. Navrotsky et al.   SCIENCE

A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001)

(2008) R. Pentcheva et al.   SURFACE SCIENCE