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

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

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

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

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

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

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau 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

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF

(2008) Constantine Koukounas 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

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

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