Some recent applications of density functional theory (DFT) are described and specifically
the review addresses the activation of small molecules such as water, molecular oxygen and …

A reliable procedure is proposed for assigning the electronic structures for large biologically-
relevant systems, where the size of the model confines one to the use of density functional …

Based on the quantum chemical parameters obtained from density functional theory (DFT)
with 6-311++ G (d, p) basis set at B3LYP level, a theoretical study of the corrosion inhibition …

Siroheme‐containing sulfite reductases (SiR) catalyze the six‐electron reduction of sulfite to
sulfide via a mechanism involving sulfite binding at the heme iron. The exact sequence in …

Interaction of hemoproteins with peroxide leads in several cases to transient formation of
ferric peroxo, ferric hydroperoxo, and “high-valent”, formally Fe (V), oxo or hydroxo …

The geometries of several possible isomers (N-bonded, O-bonded, protonated,
deprotonated) of ferrous and ferric heme–peroxynitrite adducts are examined with density …

The interactions of H2S with FeIVO porphyrin radical‐cation structures and of peroxide‐like
H2OS systems with ferric heme have been investigated by DFT. The data are relevant for the …

Sulfur monoxide, SO, is a relatively unstable molecule whose metal-coordinating properties
have received little attention in bioinorganic chemistry. Reported here is a density functional …

The first density functional theory (DFT) results on models of the putative FeIII–OX and FeIII–
HOX (X= halogen) adducts of chloroperoxidase (CPO) and myeloperoxidase (MPO) are …

Reported here is a computational study based on density functional theory that presents the
first attempt to investigate the 2-electron 2-proton reaction of Fe (III)–H2NOH to Fe (III)–HNO …