Nitric oxide (NO) is an important signaling molecule that is involved in a wide range of
physiological and pathological events in biology. Metal coordination chemistry, especially …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

Cyclic iron tetracarbenes are an emerging class of macrocyclic iron N-heterocyclic carbene
(NHC) complexes. They can be considered as an organometallic compound class inspired …

In recent years, various exogenous nitric oxide (NO) donors have been synthesized to
modulate NO concentrations in cellular environments and control physiological processes …

Nitric oxide (NO), synthesized in eukaryotes by the NO synthases, has multiple roles in
signalling pathways and in protection against pathogens,. Pathogenic microorganisms have …

57Fe electric and magnetic hyperfine parameters were calculated for a series of 10 iron
model complexes, covering a wide range of oxidation and spin states. Employing the B3LYP …

High-spin non-heme iron–nitrosyls are of direct interest to both the chemical and biological
communities as these species exhibit interesting chemical properties and act as direct …

DFT calculations on the spin-crossover complex Fe (salen)(NO) provide a striking illustration
of the comparative performance of different exchange-correlation functionals vis-à-vis the …

We describe new developments in the coordination chemistry of bound nitrosyl, considering
its three formal redox states: NO+, NO and NO−/HNO. We emphasize on the correlation …

Although density functional theory (DFT) provides a generally good description of transition
metal systems, we have identified several cases, involving Fe (III) porphyrins and related …