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Listar por autor "Rodríguez Pappalardo, Rafael"
Mostrando ítems 21-29 de 29
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Artículo
Molecular solids of actinide hexacyanoferrate: Structure and bonding
Dupouy, G.; Dumas, T.; Fillaux, C.; Guillaumont, D.; Moisy, P.; Den Auwer, C.; Galbis Fuster, Elsa; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (IOP Publishing, 2010)The hexacyanometallate family is well known in transition metal chemistry because the remarkable electronic delocalization ...
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Artículo
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
Merkling, Patrick J.; Muñoz Páez, Adela; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Physical Society, 2001)Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ ...
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Artículo
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2003)The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
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Artículo
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 1999)The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the ...
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Artículo
Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
Raposo Hernández, Gema; Sánchez Marcos, Enrique; Rodríguez Pappalardo, Rafael; Martínez Fernández, José Manuel (American Institute of Physics, 2023)Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, ...
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Artículo
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
Galbis Fuster, Elsa; Hernández Cobos, Jorge; den Auwer, Christophe; Le Naour, Ciaire; Guillaumont, Dominique; Simoni, Eric; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (Wiley-Blackwell, 2010)Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) ...
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Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2004)The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters ...
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Ponencia
The aquation of Po(IV): A quantum chemical study
Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Muñoz Páez, Adela; Sánchez Marcos, Enrique (American Institute of Physics, 2007)The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is ...
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Tesis Doctoral
Theoretical Study of Square-Planar Complexes of Pd(II) and Pt(II) in Aqueous Solution
Corbacho Beret, Elizabeth (2008)