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

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

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

Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives

(2010) M. Cococcioni   Reviews in Mineralogy & Geochemistry

The electronic spectrum of vanadium monoxide across the visible: New bands and new insight

(2009) W. Scott Hopkins et al.   JOURNAL OF CHEMICAL PHYSICS

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

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 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