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 …

Presented herein is a comprehensive account of the electronic structure of corrole
derivatives. Our knowledge in this area derives from a broad range of methods, including UV …

The metal nodes in metal–organic frameworks (MOFs) are known to act as Lewis acid
catalysts, but few reports have explored their ability to mediate reactions that require …

A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …

Using the CASSCF/CASPT2 approach, along with several DFT methods (PBE0, B3LYP,
BP86, OLYP), we have investigated the bonding of CO, NO, and O2 molecules to two model …

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 …

A first DMRG/CASSCF–CASPT2 study of a series of paradigmatic {FeNO} 6,{FeNO} 7, and
{FeNO} 8 heme–nitrosyl complexes has led to substantial new insight as well as uncovered …

Multiple spectroscopic and computational methods were used to characterize the ground-
state electronic structure of the novel {CoNO} 9 species Tp* Co (NO)(Tp*= hydro-tris (3, 5 …

Six popular density functionals in conjunction with the conductor-like screening (COSMO)
solvation model have been used to obtain linear Mössbauer isomer shift (IS) and …