The spin state of metal centers in many catalytic reactions has been demonstrated to be a
rate limiting factor when high-valent metal centers such as manganese are involved …

Manganese–oxo species catalyze key reactions, including C–H bond activation or dioxygen
formation in natural photosynthesis. To better understand relevant reaction intermediates …

Oxomanganese (V) species have been implicated in a variety of biological and synthetic
processes, including their role as a key reactive center within the oxygen-evolving complex …

High-valent metal-oxo moieties have been implicated as key intermediates preceding
various oxidation processes. The critical O–O bond formation step in the Kok cycle that is …

The valence orbitals of Group V metal monoxides exhibit atomic-like properties which mimic
that of coinage metal element atoms. The electronic structures of MO–1/0 (M= V, Nb, and Ta) …

Charge parameters of atom-bond electronegativity equalization method (ABEEMσπ) for the
oxygen-evolving complex (OEC) in the S 2 state were established, which were applied to …

The structural and electronic properties of a series of manganese complexes with terminal
oxido ligands are described. The complexes span three different oxidation states at the …

In early 1980 we have initiated broken-symmetry (BS) MO theoretical calculations of
transition-metal oxo species M= O (M= Ti, V, Cr, Mn, Fe, Ni, Cu) to elucidate the nature of dσ …

The synthesis of efficient water-oxidation catalysts demands insight into the only known,
naturally occurring water-oxidation catalyst, the oxygen-evolving complex (OEC) of …

Density functional theory (DFT) calculations, using the Becke− Perdew gradient-corrected
functional with a triple-ζ-plus-polarization basis set, have been used to characterize the …