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Listar por autor "Rodríguez Pappalardo, Rafael"
Mostrando ítems 1-20 de 29
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Artículo
A coupled EXAFS-molecular dynamics study on PuO
Raposo Hernández, Gema; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; den Auwer, Christophe; Sánchez Marcos, Enrique (American Chemical Society, 2022)The physicochemical properties of the monovalent actinyl cations, PuO2+and NpO2+, in water have been studied by means of ...
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Artículo
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
Hernández Cobos, Jorge; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Ortega Blake, Iván; Sánchez Marcos, Enrique (Elsevier, 2020)A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the ...
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Artículo
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
Pérez Conesa, Sergio; Torrico Perdomo, Francisco Miguel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (AIP Publishing, 2019-03)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 ...
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Artículo
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
Pérez Conesa, Sergio; Torrico Perdomo, Francisco Miguel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (AIP Publishing, 2016-12)A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, ...
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Artículo
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+
Galbis Fuster, Elsa; Hernández Cobos, Jorge; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (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 ...
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Artículo
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
Merkling, Patrick J.; Muñoz Páez, Adela; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Physical Society, 2001)Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption ...
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Artículo
Combining EXAFS and computer simulations to refine the structural description of actinyls in water
Pérez Conesa, Sergio; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (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 ...
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Artículo
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration
Martínez Fernández, José Manuel; Hernández Cobos, Jorge; Saint-Martin, Humberto; Rodríguez Pappalardo, Rafael; Ortega Blake, Iván; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2000)A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer ...
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Ponencia
Coupling MD simulations and X-ray absorption spectroscopy to study ions in solution
Sánchez Marcos, Enrique; Corbacho Beret, Elizabeth; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Ayala Espinar, Regla; Muñoz Páez, Adela (American Institute of Physics, 2007)The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among ...
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Artículo
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Saint-Martin, Humberto; Ortega Blake, Iván; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2002)This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ...
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Artículo
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Refson, Keith; Sánchez Marcos, Enrique (American Chemical Society, 2018-02-22)Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular ...
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Tesis Doctoral
Estudio teórico de la estructura y la reactividad de N,N-Dialquilhidrazonas
Muñoz Calle, Jesús Manuel (2006) -
Tesis Doctoral
Estudio teórico de propiedades fisicoquímicas de cationes metálicos en disolución: evolución en el grupo de los alcalinos y en la serie de los lantánidos
Morales Negrito, Noelia (2015-06-19) -
Tesis Doctoral
Estudio teórico de sistemas en disolución modelos continuo, semicontinuo y métodos estadísticos
Rodríguez Pappalardo, Rafael (1991)Un primer objetivo de esta Tesis ha sido el desarrollo de un método general de optimización de la geometría del soluto, o ...
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Artículo
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
Pérez Conesa, Sergio; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (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 ...
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Artículo
Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
Rodríguez Pappalardo, Rafael; Caralampio Mínguez, Daniel Zein; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (American Chemical Society, 2021)The physicochemical properties of the three heaviest alkaline-earth cations, Sr2+, Ba2+, and Ra2+ in water have been studied ...
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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
Rodríguez Pappalardo, Rafael; Caralampio Mínguez, Daniel Zein; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (American Chemical Society, 2019)Knowledge of actinoid solution chemistry hasbeen enriched with the recent synthesis and characterizationof the elusive ...
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Artículo
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
Morales, Noelia; Galbis Fuster, Elsa; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (American Chemical Society, 2016)The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent ...
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Artículo
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
Merkling, Patrick J.; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (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 ...
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Tesis Doctoral
Microsolvatación de cationes en disolución. Desarrollo del modelo de ion hidratado intercambiable y su aplicación a la química de cationes radiactivos
Galbis Fuster, Elsa (2010-12-20)Aqua ions, of general formula [M(H2O)n ] m+, are the most common structures adopted by metal cations, Mm+, when chemical ...