Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

In transition-metal complexes, the geometric structure is intimately connected with the spin
state arising from magnetic coupling between the paramagnetic ions. The tetramanganese …

Nature s water oxidizing catalyst, the oxygen evolving complex (OEC) of photosystemII
(PSII), generates protons, electrons, and molecular oxygen from water and solar energy …

The widely accepted assumption that the development of more efficient single molecule
magnets must involve ever higher total spin values has so far driven synthetic efforts towards …

A central question in biological water splitting concerns the oxidation states of the
manganese ions that comprise the oxygen-evolving complex of photosystem II …

Protonation states of water ligands and oxo bridges are intimately involved in tuning the
electronic structures and oxidation potentials of the oxygen evolving complex (OEC) in …

The electronic structures of the native Mn4O x Ca cluster and the biosynthetically substituted
Mn4O x Sr cluster of the oxygen evolving complex (OEC) of photosystem II (PSII) core …

The understanding of light‐induced biological water oxidation in oxygenic photosynthesis is
of great importance both for biology and (bio) technological applications. The chemically …

The oxygen-evolving complex (OEC) in Photosystem II (PS-II) of oxygenic photosynthesis
catalyzes the oxidation of water into dioxygen, protons and electrons, a reaction that …

Quantum chemical approaches today are a powerful tool to study the properties and
reactivity of metalloenzymes. In the field of solar fuels research these involve predominantly …