… density functional calculations (BP86/6-31G**) on formally ferrous-dioxygen, ferric-peroxo
and ferric-hydroperoxo complexes of hemes … adducts of the heme enzymes examined in the …

… Density functional theory (DFT) has ushered a renaissance in bioinorganic chemistry [1]. As
a stand-alone quantum mechanical (QM) theory, it … system was revisited using the VB results. …

… −heme group with CO, NO, and H 2 O ligands have been calculated using density functional
theory (… , reported here, have led us to revisit our previous characterization of the potential …

… ” theory, we report DFT geometry optimization results for models consisting of a histidine-ligated
b heme … These heme b models mimic the nitric oxide adducts of myoglobin, and, in …

… An evaluation is given of approximate density functional theory as a practical tool in studies
on organometallic energetics and kinetics. The evaluation covers electronic excitations and …

… Density functional theory calculations indicate that the product of hydrogen atom abstraction
from the N−H of l-NHA (7) is similar in energy to the product of hydrogen atom abstraction …

… Revisiting spin symmetry breaking and hyperfine couplings in transition-metal complexes
using density functionals … on the development of methods in density functional theory, with …

… Iron porphyrine with an axial imidazole group (FePIm) used as a model of heme in this work.
(a): axial view of the iron porphyrin plane. (b): lateral view of the iron porphyrin plane with …

Recently, McKemmish and co-workers 1 reported bench-mark calculations on the performance
of density functional theory (DFT) for thermochemistry and barrier heights, using a variety …

… , as revealed from the presented studies of heme and non-heme complexes, and of metal …
challenge for wave function theory as well as density functional theory (DFT) methods. The …