Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

Calculated formation and reaction energies of3dtransition metal oxides using a hierarchy of exchange-correlation functionals

(2014) Jun Yan et al.   PHYSICAL REVIEW B

Local environment dependentGGA+Umethod for accurate thermochemistry of transition metal compounds

(2014) Muratahan Aykol et al.   PHYSICAL REVIEW B

Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements

(2013) Charles T. Campbell et al.   CHEMICAL REVIEWS

Surface Chemistry of Late Transition Metal Oxides

(2013) Jason F. Weaver   CHEMICAL REVIEWS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Redox and electrochemical water splitting catalytic properties of hydrated metal oxide modified electrodes

(2013) Richard L. Doyle et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

Accurate potential energy surfaces with a DFT+U(R) approach

(2011) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Structural transformation from Mn3O4 nanorods to nanoparticles and band gap tuning via Zn doping

(2011) A. Jha et al.   MATERIALS RESEARCH BULLETIN

Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory

(2011) A. Floris et al.   PHYSICAL REVIEW B

First-principles study of electronic and structural properties of CuO

(2011) Burak Himmetoglu et al.   PHYSICAL REVIEW B

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Spin-State Crossover and Hyperfine Interactions of Ferric Iron inMgSiO3Perovskite

(2011) Han Hsu et al.   PHYSICAL REVIEW LETTERS

Nanoscale Polymorphic Oxides for Selective Chemosensors

(2011) Perena Gouma   Science of Advanced Materials

Cobalt spin states and hyperfine interactions inLaCoO3investigated byLDA+Ucalculations

(2010) Han Hsu 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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles study for low-spinLaCoO3with a structurally consistent HubbardU

(2009) Han Hsu et al.   PHYSICAL REVIEW B

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

(2008) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE