On the limits of ab initio and DFT methods for bioinorganic iron models KU Leuven
Iron is one of the most common metal centers in bioinorganic chemistry. The many processes in which iron plays a part are governed by its electronic structure. Particularly, the different accessible oxidation and spin states can display distinct physical and chemical properties. In this regard, computational chemistry provides an invaluable tool for the study of the electronic structure of the different iron centers. However, not all the ...