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Listar Artículos (Química Física) por autor "Sánchez Marcos, Enrique"
Mostrando ítems 1-20 de 30
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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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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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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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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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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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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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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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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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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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Artículo
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
Provost, K.; Beret, E. C.; Bouvet Muller, D.; Michalowicz, A.; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2013)One of the main pitfalls in EXAFS fitting is correlation among parameters, which can lead to unreli- able fits. The use ...
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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 and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
Pérez Conesa, Sergio; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (ACS, 2017-10-20)Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered ...
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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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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
Impact of the number of fitted Debye-Waller factors on EXAFS fitting
Provost, K.; Beret, E. C.; Muller, D.; Sánchez Marcos, Enrique; Michalowicz, A. (IOP Publishing, 2013)EXAFS fit applied to asymmetric systems may imply the fit of parameters for many scattering paths. We illustrate on some ...
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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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Artículo
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
Valdéz-González, Maximiliano; Saint-Martin, Humberto; Hernández Cobos, Jorge; Ayala Espinar, Regla; Sánchez Marcos, Enrique; Ortega-Blake, Ivan (American Institute of Physics Publising LLC, 2007)Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ...
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Artículo
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
Martín Fernández, Elisa Isabel; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (American Institute of Physics (AIP), 2011)A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free ...
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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 ...