Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

(2012) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Quantum Monte Carlo study of the first-row atoms and ions

(2011) P. Seth et al.   JOURNAL OF CHEMICAL PHYSICS

Universal Electrostatic Origin of Cation Ordering in A2BO4Spinel Oxides

(2011) Vladan Stevanović et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides

(2010) Vladan Stevanović et al.   PHYSICAL REVIEW LETTERS

High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery

(2009) Jun Yang et al.   CHEMICAL SOCIETY REVIEWS

First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium

(2008) Robert E. Doe et al.   CHEMISTRY OF MATERIALS

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B