Author profile: Sánchez Marcos, Enrique
Institutional data
| Name | Sánchez Marcos, Enrique |
| Department | Química Física |
| Knowledge area | Química Física |
| Professional category | Catedrático de Universidad |
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No. publications
45
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No. visits
6744
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12926
| Publications |
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Article
 Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
(American Institute of Physics, 2023)
Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, ... |
Article
A coupled EXAFS-molecular dynamics study on PuO
(American Chemical Society, 2022)
The physicochemical properties of the monovalent actinyl cations, PuO2+and NpO2+, in water have been studied by means of ... |
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 ... |
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 ... |
Article
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
(Elsevier, 2020)
A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the ... |
PhD Thesis
 Computational chemistry of actinoids in solution and confinedMedia
(2019)
The nuclear power industry accounts for around 10% of the electricity production worldwide and up to 70% in some countries.1 ... |
Article
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
(AIP Publishing, 2019)
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 ... |
Article
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
(Taylor & Francis, 2019)
Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in ... |
Article
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
(American Chemical Society, 2019)
Knowledge of actinoid solution chemistry hasbeen enriched with the recent synthesis and characterizationof the elusive ... |
| PhD Thesis |
Article
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018)
Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular ... |
Article
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
(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 ... |
Article
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017)
Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered ... |
Article
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
(AIP Publishing, 2016)
A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, ... |
Article
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)
The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent ... |
| PhD Thesis |
Article
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
(American Institute of Physics Publising LLC, 2015)
A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and ... |
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 ... |
PhD Thesis
La hidratación de complejos plano-cuadrados de Cu (II): un estudio teórico a través de simulaciones de dinámica molecular
(2013)
En la presente tesis se abordará el estudio de complejos de Cu(II) en medio acuoso mediante Dinámica Molecular. Toda la ... |
Article
Impact of the number of fitted Debye-Waller factors on EXAFS fitting
(IOP Publishing, 2013)
EXAFS fit applied to asymmetric systems may imply the fit of parameters for many scattering paths. We illustrate on some ... |
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 ... |
Article
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
(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 ... |
PhD Thesis
Microsolvatación de cationes en disolución. Desarrollo del modelo de ion hidratado intercambiable y su aplicación a la química de cationes radiactivos
(2010)
Aqua ions, of general formula [M(H2O)n ] m+, are the most common structures adopted by metal cations, Mm+, when chemical ... |
Article
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) ... |
Article
Molecular solids of actinide hexacyanoferrate: Structure and bonding
(IOP Publishing, 2010)
The hexacyanometallate family is well known in transition metal chemistry because the remarkable electronic delocalization ... |
| PhD Thesis |
Presentation
The aquation of Po(IV): A quantum chemical study
(American Institute of Physics, 2007)
The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is ... |
Article
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
(American Institute of Physics Publising LLC, 2007)
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ... |
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 ... |
Article
The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
(American Institute of Physics Publising LLC, 2006)
The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted ... |
Article
The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds
(International Union of Crystallography, 2006)
A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper ... |
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 ... |
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 ... |
Article
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(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 ... |
Article
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
(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 ... |
Article
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
(American Institute of Physics (AIP), 2003)
The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ... |
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 ... |
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 ... |
Article
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
(American Physical Society, 2001)
Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ ... |
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 ... |
Article
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(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 ... |
PhD Thesis
Análisis de la función de onda basados en sucesos colectivos electrónicos
(1995)
Se presenta una metodología rigurosa y general del análisis de la función de onda empleando la teoría de la probabilidad, ... |
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 ... |
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 ... |
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)
Desde los comienzos de la Química una de las mayores inquietudes de los investigadores ha sido el llegar a comprender cual ... |