Mostrando 10 resultados de: 13
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scopus(13)
Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands
ArticleAbstract: The interaction of two isomers, equatorial (Eq) and axial (Ax), of the [Mo(η3-C3H5)Br(CO)2(phen)] mePalabras claves:Autores:Ángel Sánchez-González, Calhorda M.J., Elleuchi S., Gil A., Jarraya K., Lopez X., Ortiz De Luzuriaga I.Fuentes:scopusA reinterpretation of the nature of the Fermi hole
ArticleAbstract: A reinterpretation of the Boyd-Coulson definition of the Fermi hole in order to remove from it the rPalabras claves:Autores:Eduardo V. Ludeña, Lopez X., Ramírez G., Rico J., Ugalde J.M.Fuentes:scopusExtracular densities of the non-Born-Oppenheimer Hookean H<inf>2</inf> molecule
ArticleAbstract: The exact nuclear and electronic extracular non-Born-Oppenheimer density functions and their associaPalabras claves:Autores:Eduardo V. Ludeña, Lopez X., Ugalde J.M.Fuentes:scopusExact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H<inf>2</inf> molecule : AA useful exact molecular model for electron correlation studies
ArticleAbstract: The Hooke-Calogero model of the H2 molecule, a four body system consisting of two protons and two elPalabras claves:Autores:Eduardo V. Ludeña, Lopez X., Ugalde J.M.Fuentes:scopusExact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses
ArticleAbstract: A Hookean model of a three-body problem for particles with arbitrary masses and charges where two ofPalabras claves:Autores:Echevarría L., Eduardo V. Ludeña, Lopez X., Ugalde J.M.Fuentes:scopusNew insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with duplex dna and g-quadruplexes
ReviewAbstract: This work provides new insights from our team regarding advances in targeting canonical and non-canoPalabras claves:Artificial phosphoesterases, DNA, G-quadruplexes, intercalation, LS-DFT, Mo-oxo species, phenanthroline derivatives, Phosphoester hydrolysis catalysis, Polyoxometalates, Weak interactionsAutores:Ángel Sánchez-González, Bandeira N.A.G., Calhorda M.J., de Luzuriaga I.O., Elleuchi S., Gil A., Jarraya K., Lanuza J., Lopez X., Martins F.F.Fuentes:scopusNon-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure
ArticleAbstract: We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electronsPalabras claves:Autores:Echevarra L., Eduardo V. Ludeña, Lopez X., Ugalde J.M.Fuentes:scopusNon-Born-Oppenheimer treatment of the H <inf>2</inf> Hookean molecule
ArticleAbstract: We show that the exact non-Born-Oppenheimer Schrödinger equation for the Hookean diatomic molecule HPalabras claves:Autores:Eduardo V. Ludeña, Lopez X., Ugalde J.M.Fuentes:scopusMechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO<inf>2</inf>Cl<inf>2</inf>(DMF)<inf>2</inf>
ArticleAbstract: A phosphoester bond is a crucial structural block in biological systems, whose occurrence is regulatPalabras claves:Autores:Ángel Sánchez-González, Bandeira N.A.G., Gil A., Lanuza J., Lopez X.Fuentes:scopusModel for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H<inf>2</inf> molecule. I. Theoretical aspects
ArticleAbstract: We present here a model for the non-Born-Oppenheimer description of the biexcitonic complex X2(eehh)Palabras claves:biexcitons, H molecule 2, Hookean model, lateral quantum dots, Non-Born-OppenheimerAutores:Corella-Madueño A., Echevarría L., Eduardo V. Ludeña, Lopez X., Ugalde J.M.Fuentes:scopus