We report on several discrete molecular transition metal-and lanthanide-containing polyoxo-
tungstates and-molybdates with a focus on their magnetic properties. The polyanions …

The in-depth understanding of the molecular mechanisms regulating the water oxidation
catalysis is of key relevance for the rationalization and the design of efficient oxygen …

Standard spin-density functionals for the exchange-correlation energy of a many-electron
ground state make serious self-interaction errors which can be corrected by the Perdew …

Isolated clusters are ideal systems for tailoring molecule-based magnets and investigating
the evolution of magnetic order from microscopic to macroscopic regime. We have prepared …

The structural and electronic properties of oxygen vacancies (VOx) and titanium interstitials
(Ti (i)) in the bulk of the rutile and anatase forms of TiO2 have been investigated with LSD …

We report the bulk properties and ab initio thermodynamics surface free energies for α-
Fe2O3 (0001) using density functional theory (DFT) with calculated Hubbard U values for …

A recent modification of the Perdew-Zunger self-interaction-correction to the density-
functional formalism has provided a framework for explicitly restoring unitary invariance to …

The density functional theory (DFT)+ U method is a pragmatic and effective approach for
calculating the ground-state properties of strongly correlated systems, and linear-response …

In this chapter, we suggest a recent modification to the self-interaction correction, which
allows one to recast the self-interaction correction into a form that is explicitly invariant to …

Recent experiments evidence the direct observation of spin waves in chromium trihalides
and the presence of a gap at the Dirac points of the magnon dispersion in bulk CrI 3 …