Senn, FlorianHelm, LotharBorel, AlainDaul, Claude A.2011-12-152011-12-152011-12-15201210.1016/j.crci.2011.10.008https://infoscience.epfl.ch/handle/20.500.14299/73197WOS:000299862600021Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theory (LF-DFT). We apply this theory to calculate the ZFS of [Gd(DOTA)(H2O)]- from first principles, having an insight concerning the contributions determining the ZFS.Zero field splitting (ZFS)Ligand field-density functional theory (LF-DFT)MRI contrast agenttext::journal::journal article::research article