ListarGI-REACT! - Artigos por tema "Density functional calculations"
Mostrando ítems 1-8 de 8
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Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin
(MDPI, 2023-01-28)[Abstract] Electronic structure calculations using the density-functional theory (DFT) have been performed to analyse the effect of water molecules and protonation on the heme group of peroxidases in different redox (ferric, ... -
Definition of the labile capping bond effect in lanthanide complexes
(Wiley, 2017-01-23)[Abstract] Two macrocyclic ligands containing a cyclen unit, a methyl group, a picolinate arm, and two acetate pendant arms attached to two nitrogen atoms of the macrocycle either in trans (1,7-H3Medo2 ampa = 2,2′-(7-((6 ... -
Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications
(Elsevier, 2012-11-01)[Abstract] A set of 15 lanthanide-containing model systems was used to evaluate the performance of 15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP, BH&HLYP, B3PW91, BB95, mPWB95, TPSS, ... -
Hyperfine coupling constants on inner‐sphere water molecules of GdIII‐based MRI contrast agents
(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 ... -
Receptor versus counterion: capability of N,N′‐Bis(2‐aminobenzyl)‐diazacrowns for giving endo‐ and/or exocyclic coordination of ZnII
(Wiley, 2007-03-20)[Abstract] The structure of ZnII complexes with receptors L1 and L2[L1 = N,N′‐bis(2‐aminobenzyl)‐1,10‐diaza‐15‐crown‐5 and L2 = N,N′‐bis(2‐aminobenzyl)‐4,13‐diaza‐18‐crown‐6] was studied both in the solid state and in ... -
The relationship between NMR chemical shifts of thermally polarized and hyperpolarized 89Y complexes and their solution structures
(Wiley, 2016-11-07)[Abstract] Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized 89Y is an ideal ... -
Understanding stability trends along the lanthanide series
(Wiley, 2014-04-01)[Abstract] The stability trends across the lanthanide series of complexes with the polyaminocarboxylate ligands TETA4− (H4TETA=2,2′,2′′,2′′′‐(1,4,8,11 tetraazacyclotetradecane‐1,4,8,11‐tetrayl)tetraacetic acid), BCAED4− ... -
Water exchange rates and mechanisms in tetrahedral [Be(H2O)4]2+ and [Li(H2O)4]+ complexes using DFT methods and cluster‐continuum models
(Wiley, 2016-10-05)[Abstract] The water exchange reactions in aquated Li+ and Be2+ ions were investigated with density functional theory calculations performed using the [Li(H2O)4]+·14H2O and [Be(H2O)4]2+·8H2O systems and a cluster‐continuum ...