Perfil del autor: Rodríguez Pappalardo, Rafael
Datos institucionales
| Nombre | Rodríguez Pappalardo, Rafael |
| Departamento | Química Física |
| Área de conocimiento | Química Física |
| Categoría profesional | Profesor Titular de Universidad |
| Correo electrónico | Solicitar |
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Estadísticas
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Nº publicaciones
29
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Nº visitas
3286
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Nº descargas
7597
| Publicaciones |
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Artículo
 Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
(American Institute of Physics, 2023)
Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, ... |
Artículo
A coupled EXAFS-molecular dynamics study on PuO
(American Chemical Society, 2022)
The physicochemical properties of the monovalent actinyl cations, PuO2+and NpO2+, in water have been studied by means of ... |
Artículo
Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
(American Chemical Society, 2021)
The physicochemical properties of the three heaviest alkaline-earth cations, Sr2+, Ba2+, and Ra2+ in water have been studied ... |
Artículo
Combining EXAFS and computer simulations to refine the structural description of actinyls in water
(Multidisciplinary Digital Publishing Institute (MDPI), 2020)
EXAFS spectroscopy is one of the most used techniques to solve the structure of actinoid solutions. In this work a systematic ... |
Artículo
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
(Elsevier, 2020)
A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the ... |
Artículo
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
(AIP Publishing, 2019)
A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the ... |
Artículo
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations
(American Chemical Society, 2019)
Knowledge of actinoid solution chemistry hasbeen enriched with the recent synthesis and characterizationof the elusive ... |
Artículo
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018)
Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular ... |
Artículo
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
(American Chemical Society, 2018)
Am(VI) solution chemistry differs from that of lighteractinoids, as U, Pu, and Np, where the actinyl [AnO2]2+is the most ... |
Artículo
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
(AIP Publishing, 2016)
A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, ... |
Artículo
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)
The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent ... |
| Tesis Doctoral |
Artículo
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+
(American Institute of Physics Publising LLC, 2014)
This work proposes a new methodology to build interaction potentials between a highly charged metal cation and water ... |
Tesis Doctoral
Microsolvatación de cationes en disolución. Desarrollo del modelo de ion hidratado intercambiable y su aplicación a la química de cationes radiactivos
(2010)
Aqua ions, of general formula [M(H2O)n ] m+, are the most common structures adopted by metal cations, Mm+, when chemical ... |
Artículo
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) ... |
Artículo
Molecular solids of actinide hexacyanoferrate: Structure and bonding
(IOP Publishing, 2010)
The hexacyanometallate family is well known in transition metal chemistry because the remarkable electronic delocalization ... |
| Tesis Doctoral |
Ponencia
The aquation of Po(IV): A quantum chemical study
(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 ... |
Ponencia
Coupling MD simulations and X-ray absorption spectroscopy to study ions in solution
(American Institute of Physics, 2007)
The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among ... |
| Tesis Doctoral |
Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(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 ... |
Artículo
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
(American Institute of Physics Publising LLC, 2003)
X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion ... |
Artículo
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
(American Institute of Physics (AIP), 2003)
The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ... |
Artículo
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
(American Institute of Physics (AIP), 2002)
This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ... |
Artículo
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
(American Physical Society, 2001)
Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption ... |
Artículo
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
(American Physical Society, 2001)
Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ ... |
Artículo
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration
(American Institute of Physics (AIP), 2000)
A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer ... |
Artículo
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(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 ... |
Tesis Doctoral
Estudio teórico de sistemas en disolución modelos continuo, semicontinuo y métodos estadísticos
(1991)
Un primer objetivo de esta Tesis ha sido el desarrollo de un método general de optimización de la geometría del soluto, o ... |