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 …

Iron–sulfur clusters are a universal biological motif. They carry out electron transfer, redox
chemistry and even oxygen sensing, in diverse processes including nitrogen fixation …

The determination of anisotropic magnetic parameters is a task of both experimental and
theoretical interest. The added value of theoretical calculations can be crucial for analyzing …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

Polynuclear transition-metal (PNTM) clusters owe their catalytic activity to numerous
energetically low-lying spin states and stable oxidation states. The characterization of their …

Due to the presence of non-linear equations, iterative Green's function methods can result in
multiple different solutions even for simple molecular systems. In contrast to the wave …

The preparations of related mononuclear and binuclear Co (II) complexes with a quasi-
identical local C 3 v symmetry using a cryptand organic ligand are reported. The …

Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-
coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves …

The procedure to extract and identify from broken-symmetry density functional theory (BS-
DFT) calculations the various components of the magnetic couplings in diradicals [J. Chem …

We present a new and simple scheme that aims to decompose into its main physical
contributions the magnetic exchange interaction between two unpaired electrons. It is based …