Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

(2012) Daniel J. Cole et al.   Journal of Physical Chemistry Letters

HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation

(2012) Loïg Vaugier et al.   PHYSICAL REVIEW B

Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder

(2012) Cédric Weber et al.   PHYSICAL REVIEW LETTERS

Reactivity of coordinatively unsaturated iron complexes towards carbon monoxide: to bind or not to bind?

(2011) David Benito-Garagorri et al.   DALTON TRANSACTIONS

Magnetism and charge dynamics in iron pnictides

(2011) Z. P. Yin et al.   Nature Physics

Hund’s coupling and its key role in tuning multiorbital correlations

(2011) Luca de’ Medici   PHYSICAL REVIEW B

Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials

(2011) Luca de’ Medici et al.   PHYSICAL REVIEW LETTERS

Halide Ligated Iron Porphines: A DFT+Uand UB3LYP Study

(2010) Pooja M. Panchmatia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions

(2010) David D. O’Regan et al.   PHYSICAL REVIEW B

Self-consistentGWdetermination of the interaction strength: Application to the iron arsenide superconductors

(2010) A. Kutepov et al.   PHYSICAL REVIEW B

Density functional theory study of the iron-based porphyrin haem(b) on the Si(111):H surface

(2009) Alex M. P. Sena et al.   PHYSICAL REVIEW B

Nature of the magnetic interaction between Fe-porphyrin molecules and ferromagnetic surfaces

(2009) P.M. Oppeneer et al.   PROGRESS IN SURFACE SCIENCE