Data

NameSánchez Marcos, Enrique
DepartmentQuímica Física
Knowledge areaQuímica Física
Professional categoryCatedrático de Universidad
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  • Items

    36

  • Visits

    4576

  • Downloads

    9158

  Publications

 

Article
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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, 2021-01-01)
The physicochemical properties of the three heaviest alkaline-earth cations, Sr2+, Ba2+, and Ra2+ in water have been studied ...
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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), 2020-01-01)
EXAFS spectroscopy is one of the most used techniques to solve the structure of actinoid solutions. In this work a systematic ...
PhD Thesis
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Computational chemistry of actinoids in solution and confinedMedia

Martínez Fernández, José Manuel; Sánchez Marcos, Enrique; 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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A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields

Sánchez Marcos, Enrique; Pérez Conesa, Sergio; Torrico Perdomo, Francisco Miguel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (AIP Publishing, 2019-03-01)
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 ...
PhD Thesis
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Looking for synergies in solution chemistry between first-principles intermolecular potentials and exafs and xanes spectroscopies.

Martínez Fernández, José Manuel; Sánchez Marcos, Enrique; Caralimpio Minguez, Daniel Zein (2018-09-10)
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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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A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

Sánchez Marcos, Enrique; Pérez Conesa, Sergio; Torrico Perdomo, Francisco Miguel; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique (AIP Publishing, 2016-12-01)
A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, ...
PhD Thesis
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Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water

Martín Fernández, Elisa Isabel; Martínez Fernández, José Manuel; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 2015-01-01)
A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and ...
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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, 2014-01-01)
This work proposes a new methodology to build interaction potentials between a highly charged metal cation and water ...
PhD Thesis
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La hidratación de complejos plano-cuadrados de Cu (II): un estudio teórico a través de simulaciones de dinámica molecular

Sánchez Marcos, Enrique; Martínez Fernández, José Manuel; 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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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), 2013-01-01)
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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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, 2013-01-01)
EXAFS fit applied to asymmetric systems may imply the fit of parameters for many scattering paths. We illustrate on some ...
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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), 2011-01-01)
A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free ...
PhD Thesis
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Microsolvatación de cationes en disolución. Desarrollo del modelo de ion hidratado intercambiable y su aplicación a la química de cationes radiactivos

Sánchez Marcos, Enrique; Rodríguez Pappalardo, Rafael; 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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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, 2010-01-01)
The hexacyanometallate family is well known in transition metal chemistry because the remarkable electronic delocalization ...
PhD Thesis
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Theoretical Study of Square-Planar Complexes of Pd(II) and Pt(II) in Aqueous Solution

Sánchez Marcos, Enrique; Rodríguez Pappalardo, Rafael; Corbacho Beret, Elizabeth (2008-01-01)
Presentation
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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, 2007-01-01)
The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among ...
Presentation
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The aquation of Po(IV): A quantum chemical study

Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Muñoz Páez, Adela; Sánchez Marcos, Enrique (American Institute of Physics, 2007-01-01)
The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is ...
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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, 2007-01-01)
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ...
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The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?

Chaboy Nalda, Jesús; Muñoz Páez, Adela; Merkling, Patrick J.; Sánchez Marcos, Enrique (American Institute of Physics Publising LLC, 2006-01-01)
The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted ...
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The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds

Chaboy, Jesús; Muñoz Páez, Adela; Sánchez Marcos, Enrique (International Union of Crystallography, 2006-01-01)
A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper ...
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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, 2005-01-01)
This work reports a theoretical study of the x-ray absorption near-edge structure spectra at the Cu K edge in several ...
PhD Thesis
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Estudio cuántico-estadístico de la hidratación de cationes pesados

Martínez Fernández, José Manuel; Sánchez Marcos, Enrique; Torrico Perdomo, Francisco Miguel (2005-01-01)
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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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), 2004-01-01)
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 ...
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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, 2003-01-01)
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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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), 2003-01-01)
The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
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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), 2002-01-01)
This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge ...
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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, 2001-01-01)
Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption ...
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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, 2001-01-01)
Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ ...
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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), 2000-01-01)
A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer ...
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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, 1999-01-01)
The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the ...
PhD Thesis
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Análisis de la función de onda basados en sucesos colectivos electrónicos

Sánchez Marcos, Enrique; Hidalgo Toledo, José; 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, ...
PhD Thesis
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Estudio teórico de sistemas en disolución modelos continuo, semicontinuo y métodos estadísticos

Sánchez Marcos, Enrique; Rodríguez Pappalardo, Rafael (1991-01-01)
Un primer objetivo de esta Tesis ha sido el desarrollo de un método general de optimización de la geometría del soluto, o ...
PhD Thesis
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Estudio teórico y espectroscópico de nitroenaminas

Sánchez Marcos, Enrique; Chiara Romero, Jose Luis (1988-01-01)
En la primera parte (Parte I) se presentan los resultados del estudio espectroscópico (i.r., Raman, 1H y 13C r.m.n) de una ...
PhD Thesis
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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 Burgos, Francisco; Bertrán Rusca, Juan; 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 ...