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Listar por autor "Sánchez Marcos, Enrique"
Mostrando ítems 1-20 de 45
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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
Ab initio x-ray absorption study of copper K -edge XANES spectra in Cu(II) compounds
Chaboy, Jesús; Muñoz Páez, Adela; Carrera, Flora; Merkling, Patrick; Sánchez Marcos, Enrique (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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Tesis Doctoral
Análisis de la función de onda basados en sucesos colectivos electrónicos
Martin Parrondo, Ramón (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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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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Tesis Doctoral
Computational chemistry of actinoids in solution and confinedMedia
Pérez Conesa, Sergio (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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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 cuántico-estadístico de la hidratación de cationes pesados
Torrico Perdomo, Francisco Miguel (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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Tesis Doctoral
Estudio teórico de la influencia del disolvente en la secuencia de OM del soluto y su aplicación a la reactividad de los aniones ambidentes
Sánchez Marcos, Enrique (1984-12-21)Desde los comienzos de la Química una de las mayores inquietudes de los investigadores ha sido el llegar a comprender cual ...
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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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Tesis Doctoral
Estudio teórico y espectroscópico de nitroenaminas
Chiara Romero, Jose Luis (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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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 ...