Conspectus The electronic energy of a system provides the Born–Oppenheimer potential
energy for internuclear motion and thus determines molecular structure and spectra, bond …

Density functional theory (DFT) finds increasing use in applications related to biological
systems. Advancements in methodology and implementations have reached a point where …

The photosynthetic protein complex photosystem II oxidizes water to molecular oxygen at an
embedded tetramanganese-calcium cluster. Resolving the geometric and electronic …

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 sunlight-powered oxidation of water by photosystem II (PSII) of algae, plants, and
cyanobacteria underpins the energy conversion processes that sustain most life on our …

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 …

Photosystem II (PSII), a multisubunit pigment–protein supercomplex found in cyanobacteria,
algae, and plants, catalyzes a unique reaction in nature: the light-driven oxidation of water …

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

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

The accurate description of open‐shell molecules, in particular of transition metal complexes
and clusters, is still an important challenge for quantum chemistry. Although density …