We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Quantum chemistry meets one of its greatest challenges in the field of transition-metal
compounds capable of fascinating chemical transformations. Complicated electronic …

We analyze the effect of removing self-interaction error on magnetic exchange couplings
using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework …

In this work, we demonstrate that there is a continuum of different formulations for the
decomposition of⟨ Ŝ 2⟩ that fulfills all physical requirements imposed to date. We …

The H2-evolving potential of [FeFe] hydrogenases is severely limited by the oxygen
sensitivity of this class of enzymes. Recent experimental studies on hydrogenase from C …

The chemical bond is an important local concept to understand chemical compounds and
processes. Unfortunately, like most local concepts, the chemical bond and the bond order do …

Heisenberg exchange spin coupling between metal centers is essential for describing and
understanding the electronic structure of many molecular catalysts, metalloenzymes, and …

Hydrogenases comprise a variety of enzymes that catalyze the reversible oxidation of
molecular hydrogen. Out of this group,[FeFe]-hydrogenase shows the highest activity for …

Many but not all iron–sulphur clusters in metalloproteins are known to be sensitive to
molecular oxygen with dramatic consequences for their biological function. We performed a …

The theory of open quantum systems (OQSs) is applied to partition the squared spin
operator into fragment (local spin) and interfragment (spin-coupling) contributions in a …