Listar GI-REACT! - Artigos por autor "Helm, Lothar"
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Hyperfine coupling constants on inner‐sphere water molecules of GdIII‐based MRI contrast agents
Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Helm, Lothar; Platas-Iglesias, Carlos (Wiley, 2012-11-02)[Abstract] Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner‐sphere water molecules of [Gd(H2O)8]3+ and different GdIII‐based magnetic resonance imaging contrast agents ... -
Transient versus static electron spin relaxation in Mn2+ complexes relevant as MRI contrast agents
Platas-Iglesias, Carlos; Esteban-Gómez, David; Helm, Lothar; Regueiro-Figueroa, Martín (American Chemical Society, 2016-08-18)[Abstract] The zero-field splitting (ZFS) parameters of the [Mn(EDTA)(H2O)]2–·2H2O and [Mn(MeNO2A)(H2O)]·2H2O systems were estimated by using DFT and ab initio CASSCF/NEVPT2 calculations (EDTA = 2,2′,2″,2‴-(ethane-1,2-di ...