Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

Transition metal oxides that realize s= 1/2 or s= 1 quantum spin systems with low
dimensionality or geometrically restricted connectivity are often described using simple …

We present a quantitative evaluation of the influence of the electron transfer on the magnetic
properties of mixed-valence polyoxometalates reduced by two electrons. For that purpose …

Fully relativistic multielectron method based on the numerical solution of the Dirac equation
was used to calculate the L 2, 3-edge X-ray absorption near edge structure (XANES) spectra …

Modeling the properties of high-nuclearity, high-electron-population, mixed-valence (MV)
magnetic systems remains one of the open challenges in molecular magnetism. In this work …

The electronic structure of the low-dimensional 4d5 oxides Sr2RhO4 and Ca3CoRhO6 is
herein investigated by embedded-cluster quantum chemistry calculations. A negative …

We present Density Functional Theory (DFT) investigations in the General Gradient
Approximation (GGA) of the structural and electronic properties of the Ag 2 V 4 O 11 (SVO) …

We used fully correlated ab initio calculations to determine the effective parameters of
Hubbard and tJ models for the thermoelectric misfit compound Ca 3 Co 4 O 9. As for the Na …

The influence of the basis set size and computational method in the calculation of the
magnetic coupling constant J is evaluated using a series of cuprate superconductor parent …

We used ab initio quantum chemical methods, treating explicitly the strong correlation effects
within the cobalt 3 d shell, as well as the screening effects on the effective integrals, for …