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Listar por autor "Sánchez Marcos, Enrique"
Mostrando ítems 21-40 de 45
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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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Tesis Doctoral
La hidratación de complejos plano-cuadrados de Cu (II): un estudio teórico a través de simulaciones de dinámica molecular
Martín Fernández, Elisa Isabel (2013-02-15)En la presente tesis se abordará el estudio de complejos de Cu(II) en medio acuoso mediante Dinámica Molecular. Toda la ...
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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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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
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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Tesis Doctoral
Looking for synergies in solution chemistry between first-principles intermolecular potentials and exafs and xanes spectroscopies.
Caralimpio Minguez, Daniel Zein (2018-09-10) -
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 ...
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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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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
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
Caralampio Mínguez, Daniel Zein; Reeves, Benjamin; Beccia, Maria R.; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Fátima; den Auwer, Christophe; Sánchez Marcos, Enrique (Taylor & Francis, 2019)Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in ...
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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 ...