Approximately spin-projected geometry optimization method and its application to di-chromium systems

Possible mechanisms for the O–O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)4 cluster of PSII refined to 1.9 Å X-ray resolution

Transition state optimization based on approximate spin-projection (AP) method

Spin Contamination Error in Optimized Geometry of Singlet Carbene (¹A₁) by Broken-Symmetry Method

Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn₄O₅ cluster of PSII refined to 1.9 Å X‐ray resolution

The nature of chemical bonds of the CaMn₄O₅ cluster in oxygen evolving complex of photosystem II: Jahn‐Teller distortion and its suppression by Ca doping in cubane structures