- idUS
- Investigación
- Ciencias
- Química Física
- Artículos (Química Física)
- Listar Artículos (Química Física) por autor
Listar Artículos (Química Física) por autor "Rodríguez Pappalardo, Rafael"
Mostrando ítems 1-20 de 21
-
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 ...
-
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 ...
-
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 ...
-
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, ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 ...
-
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 [ ...
-
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 ...
-
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 ...
-
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, ...
-
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) ...