Listar GI-REACT! - Artigos por autor "Roca Sabio, Adrián"
Mostrando ítems 1-3 de 3
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Applications of density functional theory (DFT) to investigate the structural, spectroscopic and magnetic properties of lanthanide(III) complexes
Platas-Iglesias, Carlos; Roca Sabio, Adrián; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa (Bentham Science, 2011)[Abstract] Density functional theory (DFT) has become a general tool to investigate the structure and properties of complicated inorganic molecules, such as lanthanide(III) coordination compounds, due to the high accuracy ... -
Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications
Roca Sabio, Adrián; Regueiro-Figueroa, Martín; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos (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, ... -
The effect of ring size variation on the structure and stability of lanthanide(III) complexes with crown ethers containing picolinate pendants
Roca Sabio, Adrián; Mato-Iglesias, Marta; Esteban-Gómez, David; Blas, Andrés de; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos (Royal Society of Chemistry, 2011-01-14)[Abstract] The coordination properties of the macrocyclic receptor N,N′-bis[(6-carboxy-2-pyridyl)methylene]-1,10-diaza-15-crown-5 (H2bp15c5) towards the lanthanide ions are reported. Thermodynamic stability constants were ...