Mostrando 7 resultados de: 7
Filtros aplicados
Publisher
Journal of Chemical Physics(2)
Condensed Matter Theories(1)
European Physical Journal D(1)
International Journal of Quantum Chemistry(1)
Molecules(1)
Área de conocimiento
Química teórica(5)
Mecánica cuántica(2)
Biología molecular(1)
Bioquímica(1)
Física(1)
Origen
scopus(7)
Exact 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: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:scopusKinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics
Book PartAbstract: We consider the problem of constructing kinetic energy functionals in density functional theory. WePalabras claves:Hookean systems, Kinetic energy functionals, Orbital-free Molecular DynamicsAutores:Eduardo V. Ludeña, Karasiev V.V., Lopez X., Ugalde J.M.Fuentes:scopus