Browsing by Author "Sánchez Marcos, Enrique"
Now showing items 1-20 of 37
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Article
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
(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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Article
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
(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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Article
Ab initio x-ray absorption study of copper K -edge XANES spectra in Cu(II) compounds
(American Physical Society, 2005)This work reports a theoretical study of the x-ray absorption near-edge structure spectra at the Cu K edge in several ...
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PhD Thesis
Análisis de la función de onda basados en sucesos colectivos electrónicos
(1995-10-20)Se presenta una metodología rigurosa y general del análisis de la función de onda empleando la teoría de la probabilidad, ...
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Article
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 ...
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Article
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 ...
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Article
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 ...
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PhD Thesis
Computational chemistry of actinoids in solution and confinedMedia
(2019-09-27)The nuclear power industry accounts for around 10% of the electricity production worldwide and up to 70% in some countries.1 ...
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Article
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 ...
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Presentation
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 ...
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Article
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 ...
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PhD Thesis
Estudio cuántico-estadístico de la hidratación de cationes pesados
(2005)Los estudios realizados en esta tesis se apoyan sobre modelos teóricos que a lo largo de los próximos capítulos se irán ...
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PhD Thesis
Estudio teórico de la influencia del disolvente en la secuencia de OM del soluto y su aplicación a la reactividad de los aniones ambidentes
(1984-12-21)Desde los comienzos de la Química una de las mayores inquietudes de los investigadores ha sido el llegar a comprender cual ...
- PhD Thesis
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PhD Thesis
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 ...
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PhD Thesis
Estudio teórico y espectroscópico de nitroenaminas
(1988)En la primera parte (Parte I) se presentan los resultados del estudio espectroscópico (i.r., Raman, 1H y 13C r.m.n) de una ...
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Article
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
(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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PhD Thesis
La hidratación de complejos plano-cuadrados de Cu (II): un estudio teórico a través de simulaciones de dinámica molecular
(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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Article
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered ...
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Article
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 ...