As a result of the adaptation of life to an aerobic environment, nature has evolved a panoply
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …

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 …

The introduction of oxygen into biochemical processes has brought about an evolutionary
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …

The water-soluble cationic nickel (II) complex of meso-tetrakis (4-N-methylpyridyl) porphyrin
(1) can electrocatalyze water oxidation to O2 in neutral aqueous solution (pH 7.0) with the …

Dopamine can be generated from tyramine via arene hydroxylation catalyzed by a
cytochrome P450 enzyme (CYP2D6). Our quantum mechanical/molecular mechanical …

The paper outlines the fundamental factors that govern the mechanisms of alkane
hydroxylation by cytochrome P450 and the corresponding barrier heights during the …

Cytochrome P450 (P450) enzymes are the major catalysts involved in the oxidative
metabolism of most drugs, steroids, carcinogens, and other chemicals. They catalyze a …

In recent years solid evidence of HAT reactions involving water as hydrogen atom source
have been presented. In this work we demonstrate that the efficiency of titanocene (III) aqua …

Conspectus This Account outlines interplay of theory and experiment in the quest to identify
the reactive-spin-state in chemical reactions that possess a few spin-dependent routes …

This article addresses the intriguing hydrogen-abstraction (H-abstraction) and oxygen-
transfer (O-transfer) reactivity of a series of nonheme [FeIV (O)(TMC)(Lax)] z+ complexes …