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Dynamic aggregation of the mid-sized gadolinium complex {Ph4[Gd(DTTA)(H2O)2]− 3}

Jaccard, Hugues ; Miéville, Pascal ; Cannizzo, Caroline ; Mayer, Cédric ; Helm, Lothar

In: JBIC Journal of Biological Inorganic Chemistry, 2014, vol. 19, no. 2, p. 145-159

Physicochemical and MRI characterization of Gd3+-loaded polyamidoamine and hyperbranched dendrimers

Jászberényi, Zoltán ; Moriggi, Loïck ; Schmidt, Philipp ; Weidensteiner, Claudia ; Kneuer, Rainer ; Merbach, André ; Helm, Lothar ; Tóth, Éva

In: JBIC Journal of Biological Inorganic Chemistry, 2007, vol. 12, no. 3, p. 406-420

Hyperfine interactions in aqueous solution of Cr3+: an ab initio molecular dynamics study

Yazyev, Oleg ; Helm, Lothar

In: Theoretical Chemistry Accounts, 2006, vol. 115, no. 2-3, p. 190-195

Electronic fine structure calculation of [Gd(DOTA)(H₂O)]⁻ using LF-DFT: The zero field splitting

Senn, Florian ; Helm, Lothar ; Borel, Alain ; Daul, Claude A.

In: Comptes Rendus Chimie, 2011, vol. 15, no. 2-3, p. 250-254

Zerfo 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...

Hybrid ligand-field theory/quantum chemical calculation of the fine structure and ZFS in lanthanide(III) complexes

Borel, Alain ; Helm, Lothar ; Daul, Claude A.

In: Chemical Physics Letters, 2004, vol. 383 (5-6), p. 584-591

Ligand field effects in lanthanide ions compounds have consequences for optical and magnetic spectroscopy. In the analysis of electron paramagnetic resonance spectra of Gd³⁺ complexes, a major role is played by the zero field splitting (ZFS), which is a high order consequence of the ligand field and the spin–orbit coupling. We present a general parameterized method and a computer program for...