Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

(2010) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Extended DFT +U+Vmethod with on-site and inter-site electronic interactions

(2010) Vivaldo Leiria Campo Jr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes

(2009) Yu Gong et al.   CHEMICAL REVIEWS

Performance of plane-wave-based LDA+Uand GGA+Uapproaches to describe magnetic coupling in molecular systems

(2009) Pablo Rivero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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 of Non-heme Fe(II) Halogenase SyrB2 Reactivity

(2009) Heather J. Kulik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ground and low-lying excitedC2vstates of FeO2-A challenge to computational methods

(2008) Friedrich Grein   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Density functional localized orbital corrections for transition metals

(2008) David Rinaldo et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals with local range separation

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

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

(2008) Anastassia Sorkin et al.   Journal of Chemical Theory and Computation

Formation and Characterization of Mononuclear and Dinuclear Manganese Oxide-Dioxygen Complexes in Solid Argon

(2008) Yu Gong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

GGA+U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules

(2007) Pooja M. Panchmatia et al.   CHEMICAL PHYSICS