ListarGrupos de investigación por tema "DFT"
Mostrando ítems 1-3 de 3
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A combined NMR and DFT study of conformational dynamics in lanthanide complexes of macrocyclic DOTA-like ligands
(Royal Society of Chemistry, 2017-09-06)[Abstract] The solution dynamics of the Eu(III) complexes of H4dota (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetracarboxylic acid) and H5do3ap (1,4,7,10-tetraazacyclododecane-4,7,10-tris(carboxymethyl)-1-methylphosphonic ... -
Experimental studies on TiO2 NT with metal dopants through co-precipitation, sol–gel, hydrothermal scheme and corresponding computational molecular evaluations
(MDPI, 2023-04-13)[Abstract] In the last decade, TiO2 nanotubes have attracted the attention of the scientific community and industry due to their exceptional photocatalytic properties, opening a wide range of additional applications in the ... -
Structural Requirements for Ga3+ Coordination in Synthetic Analogues of the Siderophore Piscibactin Deduced by Chemical Synthesis and Density Functional Theory Calculations
(American Chemical Society, 2023-05-04)[Abstract] Stereoselective total synthesis of several analogues of piscibactin (Pcb), the siderophore produced by different pathogenic Gram-negative bacteria, was performed. The acid-sensitive α-methylthiazoline moiety was ...