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Ficha personal - Enrique Sánchez Marcos


Enrique Sánchez Marcos
Telefono: 954557175-77 (ext.210)
Email: Solicitar correo
Perfil en ORCID: 0000-0002-8367-9105
Perfil en ResearcherID: K-8931-2104
Perfil en Scopus: 55663863300

Grupo de Investigación: Fisicoquimica de Medios Condensados
Departamento/Unidad: Química Física
Situación profesional: Catedrático de Universidad

Responsable de los siguientes proyectos/ayudas en la US:

  • Proyectos:
    • Descripción Molecular de Disoluciones Conteniendo Iones Metálicos: de la Hidratación a la Complejación en Cationes Radioactivos y Fármacos Antitumorales (CTQ2011-25932)
    • Combinando Técnicas Cuánticas y Estadísticas con Métodos Espectroscópicos y de Difracción para Estudiar la Química en Disolución de Cationes Radioactivos y Complejos Metálicos Antitumorales (P11-FQM-7607)
    • Heavy Elements X-ray Absorption Spectrocopies Network (HEXANE) 230807 (230807)
    • Estudio teórico de propiedades fisicoquímicas de disoluciones conteniendo lones metálicos: solvatación, complejación, dinámina y reactividad (CTQ2008-05277)
    • Modelización por Métodos Cuánticos y Estadísticos de Propiedades Fisicoquímicas de Cationes Radioactivos en Disolución y en Medios Confinadoz (P06-FQM-01484)
    • Extensión y aplicaciones de la metodología cuántico-estadística basada en el modelo de ion hidratado a la química en disolución de sistemas conteniendo iones metálicos pesados (CTQ2005-03657)
    • Effet de solvant dans la Cathalyse hétérogène (11AC/02)
    • Combinación de potenciales de interacción cuánticos con simulaciones estadísticas clásicas para describir propiedades fisicoquímicas de medios condensados conteniendo lones metálicos pesados (BQU2002-02217)
    • Estudio combinado por métodos cuánticos/estadísticos y espectroscopia de absorción de rayos x. Determinación y análisis de propiedades fisicoquímicas de disoluciones conteniendo iones monoatómicos y sus complejos (PB98-1153)

  • Plan Propio:
    • Estancia: Rutherford Appleton Laboratory (Didcot, Oxfordshire - Reino Unido), 90 días (PP2012-05-051)

  • Ayudas:
    • Incentivo al Grupo de Investigación FQM-282 (2011/FQM-282)
    • Incentivo al Grupo de Investigación FQM-282 (2010/FQM-282)
    • Aplicaciones de las técnicas de dinámica molecular AB initio en la descripción de complejos moleculares conteniendo cationes metálicos en fase líquida (PR2010-0156)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2009/FQM-282)
    • Estancias de movilidad de profesores e investigadores extranjeros en centros españoles (SB2009-0081)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2008/FQM-282)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2007/FQM-282)
    • Physico-chemical properties of metal ions in solution (HU2007-0004)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2006/FQM-282)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2004/FQM-282)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2005/FQM-282)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2003/FQM-282)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2002/FQM-282)
    • Organización del Congreso Internacional "Electronic Structure:Principles and Applications" (BQU2001-4631-E)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (2000/FQM-282)
    • Acciones integradas hispano británicas (HB1999-0122)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-282 (1997/FQM-282)

Participa en los siguientes proyectos/ayudas en la US:

  • Proyectos:
    • Estudio de las capas superficiales cristalinas y amorfas de aceros de nitruración formadas durante el tratamiento térmico en amoniaco (1FD97-1188 - Investigador)

Cobertura de la base de datos de proyectos, véase aqui


Publicaciones:

Capítulos en Libros
Muñoz Páez, Adela, Sánchez Marcos, Enrique:
Molecular Structure of Solvates and Coordination Complexes in Solution as Determined with EXAFS and XANES. Vol. 9. Pag. 133-159. En: Comprenhensive Inorganic Chemistry II: From Elements to Applications. Elsevier Ltd. 2013. ISBN 978-0080977744

Sánchez Marcos, Enrique:
Química Cuántica y Solvatación. Vol. 7. Pag. 185-193. En: Memorias de la Real Academia Sevillana de Ciencias. Santander (ESPAÑA). Real Academia Sevillana de Ciencias. 2005. ISBN 84-600-9330-1

Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Estudio Estadistico de Disoluciones Acuosas Conteniendo Iones Metalicos de Alta Carga. Pag. 117-133. En: Coloides e Interfases, Estado Líquido : Almería, 2000. 2000. ISBN 84-8240-191-2

Sánchez Marcos, Enrique:
Modelizacion Molecular. Pag. 417-520. En: Química Teórica y Computacional. Castelló de la Plana. Publicacions de la Universitat Jaume I. 2000. ISBN 84-8021-312-4

Publicaciones en Revistas
Pérez Conesa, S., Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential. En: The Journal of Physical Chemistry Part C. 2017. Vol. 121. Núm. 49. Pag. 27437-27444. 10.1021/acs.jpcc.7b08479

Caralampio , Daniel Zein, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity. En: Physical Chemistry Chemical Physics. 2017. Vol. 19. Núm. 42. Pag. 28993-29004. 10.1039/c7cp05346k

Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Caralampio, Daniel:
Development of a Polarizable and Flexible Model of the Hydrated Ion Potential to Study the Intriguing Case of Sc(III) Hydration. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Pag. 47-1-47-8. http://dx.doi.org/10.1007/s00214-017-2075-1

Morales Negrito, Noelia, Galbis Fuster, Elsa, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates. En: The Journal of Physical Chemistry Letters. 2016. Vol. 7. Pag. 4275-4280. http://dx.doi.org/10.1021/acs.jpclett.6b02067

Pérez Conesa, S., Torrico Perdomo, Francisco Miguel, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
A Hydrated Ion Model of (UO2)2+ in water: Structure, Dynamics, and Spectroscopy from Classical Molecular Dynamics. En: The Journal of Chemical Physics. 2016. Vol. 145. Pag. 224502-1-224502-11. http://dx.doi.org/10.1063/1.4971432

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case. En: The Journal of Chemical Physics. 2015. Vol. 143. Núm. 4. Pag. 044502-1-044502-10. http://dx.doi.org/10.1063/1.4927003

Melchior, Andrea, Tolazzi, Marilena, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations. En: Journal of Chemical Theory and Computation. 2015. Vol. 11. Pag. 1735-1744. http://dx.doi.org/10.1021/ct500975a

Galbis Fuster, Elsa, Hernández Cobos, Jorge, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+. En: The Journal of Chemical Physics. 2014. Vol. 140. Núm. 21. Pag. 214104-1-214104-11. http://dx.doi.org/10.1063/1.4879549

Provost, Karine, Corbacho Beret, Elizabeth, Bouvet Muller, Diane, Michalowicz, Alain, Sánchez Marcos, Enrique:
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives. En: The Journal of Chemical Physics. 2013. Vol. 138. Pag. 084303-1-084303-10. 10.1063/1.4790516

Provost, Karine, Beret, Elizabeth C., Muller, Diane, Sánchez Marcos, Enrique, Michalowicz, Alain:
Impact of the number of fitted Debye-Waller factors on EXAFS fitting. En: Journal of Physics: Conference Series. 2013. Vol. 430. Pag. 012015-1-012015-4. 10.1088/1742-6596/430/1/012015

Melchior, Andrea, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Hydration of Cisplatin Studied by an Effective Ab Initio Pair potential Including Solute-Solvent Polarization. En: Journal of Chemical Theory and Computation. 2013. Vol. 9. Pag. 4562-4573. 10.1021/ct400433c

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water. En: The Journal of Physical Chemistry B. 2012. Vol. 116. Pag. 14903-14914. dx.doi.org/10.1021/jp309439f

Sánchez Marcos, Enrique:
Quantum -Mechanical Study on the Aquaions and Hydrolyzed Species of po(IV), Te(IV) and Bi(III) in Water. En: The journal of the physical chemistry B. 2012. Vol. 116. Núm. 51. Pag. 14903-14914. 10.1021/jp309439f

Bowron, D.T., Beret, Elizabeth C., Martín Zamora, María Eloísa, Soper, Alan K., Sánchez Marcos, Enrique:
Axial Structure of the PD(II) Aqua Ion in Solution. En: Journal of the American Chemical Society. 2012. Vol. 134. Pag. 962-967

Sánchez Marcos, Enrique:
Theoretical and Computational Chemistry in Spain. En: Theoretical Chemistry Accounts. 2011. Vol. 128. Pag. 389-391. 10.1007/s00214-011-0895-y

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Modelling the Interactions of Phthalocyanines in Water: From the Cu(II)-Tetrasulphonate to the Metal-Free Phthalocyanine. En: The Journal of Chemical Physics. 2011. Vol. 134. Pag. 024503-1-024503-13

Melchior, Andrea, Sánchez Marcos, Enrique, Rodríguez Pappalardo, Rafael, Martínez Fernández, Jose Manuel:
Comparative Study of the Hydrolysis of a Third- and a First-Generation Platinum Anticancer Complexes. En: Theoretical Chemistry Accounts. 2011. Vol. 128. Núm. 4-6. Pag. 627-638. 10.1007/s00214-010-0825-4

Dupony, G, Dumas, T, Sánchez Marcos, Enrique, Hennig, C, Scheinost, A.C., et. al.:
Molecular Solids of Actinide Hexacyanoferrate: Structure and Bonding. En: IOP Conference Series: Materials Science and Engineering. 2010. Pag. 012026(1)-012026(11)

Sanchez Coronilla, Antonio, Balón Almeida, Manuel, Sánchez Marcos, Enrique, Muñoz Pérez, María Asunción, Carmona Guzmán, María del Carmen:
A Theoretical Study of the Hydrogen Bond Donor Capability and CO-Operative Effects in the Hydrogen Bond Complexes of the Diaza-Aromatic Betacarbolines. En: Physical Chemistry Chemical Physics. 2010. Vol. 12. Pag. 5276-5284

Galbis Fuster, Elsa, Hernandez Cobos, J., Den Auwer, Christophe, Le Naour, Claire, Guillaumont, Dominique, et. al.:
Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: the Californium(III) Case. En: Angewandte Chemie (International Edition). 2010. Vol. 49. Pag. 3811-3815

Ayala Espinar, Regla, Spezia, Ricardo, Martínez Fernández, Jose Manuel, Vuilleumier, Rodolphe, Rodríguez Pappalardo, Rafael, et. al.:
An AB Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water. En: The Journal of Physical Chemistry B. 2010. Vol. 114. Pag. 12866-12874

Corbacho Beret, Elizabeth, Galbis Fuster, Elsa, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Opposite Effects of Successive Hydration Shells on the Aqua Ion Structure of Metal Cations. En: Molecular Simulation. 2009. Pag. 1007-1014

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
General Quantum-Mechanical Study on the Hydrolysis Equilibria for a Tetravalent Aquaion: the Extreme Case of the Po(IV) in Water. En: The Journal of Physical Chemistry B. 2009. Vol. 113. Núm. 2. Pag. 487-496

Corbacho Beret, Elizabeth, Provost, Karine, Muller, Diane, Sánchez Marcos, Enrique:
Coupling CP-MD Simulations and X-Ray Absorption Spectroscopy: Exploring the Structure of Oxaliplatin in Aqueous Solution. En: The Journal of Physical Chemistry B. 2009. Vol. 113. Pag. 12343-12352

Corbacho Beret, Elizabeth, Rodríguez Pappalardo, Rafael, Marx, Dominik, Sánchez Marcos, Enrique:
Characterizing Pt-Derived Anticancer Drugs from First Principles: the Case of Oxaliplatin in Aqueous Solution. En: Chemphyschem. 2009. Vol. 10. Pag. 1044-1052

Corbacho Beret, Elizabeth, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Doltsinis, Nikos, et. al.:
Explaining Asymmetric Solvation of Pt(II) Versus PD(II) in Aqueous Solution Revealed by AB Initio Molecular Dynamics Simulations. En: Journal of Chemical Theory and Computation. 2008. Vol. 4. Núm. 12. Pag. 2108-2121

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
Po(IV) Hydration: a Quantum Chemical Study. En: The Journal of Physical Chemistry B. 2008. Vol. 112. Núm. 17. Pag. 5416-5422

Corbacho Beret, Elizabeth, Rodríguez Pappalardo, Rafael, Doltsinis, Nikos, Marx, Dominik, Sánchez Marcos, Enrique:
Aqueous PD-II and Pt-II: Anionic Hydration Revealed by Car-Parrinello Simulations. En: Chemphyschem. 2008. Vol. 9. Núm. 2. Pag. 237-240

Carrera Lopez, Flora Maria, Torrico Perdomo, Francisco Miguel, Richens, David T., Muñoz Páez, Adela, Martínez Fernández, Jose Manuel, et. al.:
Combined Experimental and Theoretical Approach to the Study of Structure and Dynamics of the Most Inert Aqua Ion [ir(H2o)6]3+ in Aqueous Solution. En: The Journal of Physical Chemistry B. 2007. Vol. 111. Núm. 28. Pag. 8223-8233

Valdez Gonzalez, Maximiliano, Hernandez Cobos, J., Saint Martin, H., Ayala Espinar, Regla, Sánchez Marcos, Enrique, et. al.:
Liquid Methanol Monte Carlo Simulations With a Refined Potential Which Includes Polarizability, Nonadditivity, and Intramolecular Relaxation. En: The Journal of Chemical Physics. 2007. Vol. 127. Núm. 22. Pag. 224507-1-224507-14

Sánchez Marcos, Enrique, Corbacho Beret, Elizabeth, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Ayala Espinar, Regla, et. al.:
Coupling MD Simulations and X-Ray Absorption Spectroscopy to Study Ions in Solution. En: Computation in Modern Science and Engineering. Proceedings of the International Conference on Computational Methods in Science and Enginnering 2007. 2007. Vol. 2-B. Pag. 904-908

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
The Aquation of Po(IV): a Quantum Chemical Study. En: Computation in Modern Science and Engineering. Proceedings of the International Conference on Computational Methods in Science and Enginnering 2007. 2007. Vol. 2-B. Pag. 909-912

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-Water Clusters. En: Theoretical Chemistry Accounts. 2006. Vol. 116. Núm. 4-5. Pag. 691-699

Torrico Perdomo, Francisco Miguel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
Hydration Structure and Dynamic Properties of the Square Planar Pt(II) Aquaion Compared to the PD(II) Case. En: Theoretical Chemistry Accounts. 2006. Vol. 115. Núm. 2-3. Pag. 196-203

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
The Solvation of Bromide Anion in Acetonitrile: a Structural Study Based on the Combination of Theoretical Calculations and X-Ray Absorption Spectroscopy. En: Molecular Simulation. 2006. Vol. 32. Núm. 12-13. Pag. 1035-1044

Sánchez Marcos, Enrique:
Editorial: Theoretical Chemistry of Metal and Single Ions in Solutions. En: Theoretical Chemistry Accounts. 2006. Vol. 115. Núm. 2-3. Pag. 75-76

Chaboy, Jesus, Muñoz Páez, Adela, Merkling, Patrick, Sánchez Marcos, Enrique:
The Hydration of Cu2+: Can the Jahn-Teller Effect Be Detected in Liquid Solution?. En: The Journal of Chemical Physics. 2006. Vol. 124. Núm. 6. Pag. 064509-1-064509-9

Chaboy, Jesus, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
The Interplay of the 3d(9) and 3d(10)L Electronic Configurations in the Copper K-Edge XANES Spectra of CU(II) Compounds. En: Journal of Synchrotron Radiation. 2006. Vol. 13. Pag. 471-476

Chaboy, Jesus, Muñoz Páez, Adela, Carrera Lopez, Flora Maria, Merkling, Patrick, Sánchez Marcos, Enrique:
AB Initio X-Ray Absorption Study of Copper K-Edge XANES Spectra in CU(II) Compounds. En: Physical Review B: Condensed Matter and Materials Physics. 2005. Vol. 71. Núm. 13

Sánchez Marcos, Enrique, Torrico Perdomo, Francisco Miguel, Rodríguez Pappalardo, Rafael, Martínez Fernández, Jose Manuel:
Hydration Structure and Dynamics Properties of the Square Planar Pt(II) Aquaion Compared to the PD(II) Case. En: Theoretical Chemistry Accounts. 2005. Vol. 115. Pag. 1-8

Martínez Fernández, Jose Manuel, Torrico Perdomo, Francisco Miguel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Understanding the Hydration Structure of Square-Planar Aquaions: the [pd(H2o)(4)](2+) Case. En: The Journal of Physical Chemistry B. 2004. Vol. 108. Núm. 40. Pag. 15851-15855

Carrera Lopez, Flora Maria, Sánchez Marcos, Enrique, Merkling, Patrick, Chaboy, Jesus, Muñoz Páez, Adela:
Nature of Metal Binding Sites in CU(II) Complexes With Histidine and Related N-Coordinating Ligands, As Studied by Exafs. En: Inorganic Chemistry. 2004. Vol. 43. Núm. 21. Pag. 6674-6683

Martínez Fernández, Jose Manuel, Merkling, Patrick, Rodríguez Pappalardo, Rafael, Refson, Keith, Sánchez Marcos, Enrique:
A Molecular Dynamics Study on Rh3+ Hydration: Development and Application of a First Principles Hydrated Ion-Water Interaction Potential. En: Theoretical Chemistry Accounts. 2004. Vol. 111. Núm. 2-6. Pag. 101-109

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Study of the Stabilization Energies of Halide-Water Clusters: an Application of First-Principles Interaction Potentials Based on a Polarizable and Flexible Model. En: The Journal of Chemical Physics. 2004. Vol. 121. Núm. 15. Pag. 7269-7275

Merkling, Patrick, Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Interplay of Computer Simulations and X-Ray Absorption Spectra in the Study of the Bromide Hydration Structure. En: The Journal of Chemical Physics. 2003. Vol. 119. Núm. 13. Pag. 6647-6654

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
On the Halide Hydration Study: Development of First-Principles Halide Ion-Water Interaction Potential Based on a Polarizable Model. En: The Journal of Chemical Physics. 2003. Vol. 119. Núm. 18. Pag. 9538-9548

Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Mennucci, Benedetta, Tomasi, Jacopo:
Analysis of the Opposite Solvent Effects Caused by Different Solute Cavities on the Metal-Water Distance of Monoatomic Cation Hydrates. En: The Journal of Physical Chemistry B. 2002. Vol. 106. Núm. 5. Pag. 1118-1123

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Saint Martin, H., Ortega Blake, I., et. al.:
Review/Reseña: Development of First-Principles Interaction Model Potentials. an Application to the Study of the Bromide Hydration. En: The Journal of Chemical Physics. 2002. Vol. 117. Núm. 23. Pag. 10512-10524

Merkling, Patrick, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
Exploring the Capabilities of X-Ray Absorption Spectroscopy for Determining the Structure of Electrolyte Solutions: Computed Spectra for Cr3+ or Rh3+ in Water Based on Molecular Dynamics. En: Journal of Physics and Chemistry of Solids. 2002. Vol. 124. Núm. 36. Pag. 10911-10920

Merkling, Patrick, Muñoz Páez, Adela, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Combination of XANES Spectroscopy and Molecular Dynamics to Probe the Local Structure in Disordered Systems. En: Physical Review B: Condensed Matter and Materials Physics. 2001. Vol. 64. Núm. 9. Pag. 092201/1-092201/4

Merkling, Patrick, Muñoz Páez, Adela, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Molecular-Dynamics-Based Investigation of Scattering Path Contributions to the EXAFS Spectrum: the Cr3+ Aqueous Solution Case. En: Physical review. B, Condensed Matter. 2001. Vol. 6401. Núm. 1

Ayala Espinar, Regla, Sánchez Marcos, Enrique, Díaz Moreno, Sofia, Sole, V. Armando, Muñoz Páez, Adela:
Geometry and Hydration Structure of Pt(II) Square Planar Complexes [pt(H2o)(4)](2+) and [ptcl4](2-) As Studied by X-Ray Absorption Spectroscopies and Quantum-Mechanical Computations. En: The Journal of Physical Chemistry B. 2001. Vol. 105. Núm. 31. Pag. 7588-7593

Díaz Moreno, Sofia, Muñoz Páez, Adela, Sánchez Marcos, Enrique:
X-Ray Absorption Spectroscopy Study of the in-Solution Structure of Ni2+, Co2+, and Ag+ Solvates in Acetonitrile Including Multiple Scattering Contributions. En: The Journal of Physical Chemistry B. 2000. Vol. 104. Núm. 49. Pag. 11794-11800

Martínez Fernández, Jose Manuel, Hernandez Cobos, J., Saint Martin, H., Rodríguez Pappalardo, Rafael, Ortega Blake, I., et. al.:
Coupling a Polarizable Water Model to the Hydrated Ion-Water Interaction Potential: a Test on the Cr3+ Hydration. En: The Journal of Chemical Physics. 2000. Vol. 112. Núm. 5. Pag. 2339-2347

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Theoretical Study of the Microsolvation of the Bromide Anion in Water, Methanol, and Acetonitrile: Ion-Solvent VS Solvent- Solvent Interactions. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2000. Vol. 104. Núm. 12. Pag. 2799-2807

Taoufik, Nadia, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Unusual Spectroscopic Behaviour of the Carbonyl and Carbon- Carbon Double-Bond Groups in the Infrared Spectra of Simple Nitroenaminoketone Derivatives. En: Chemical Physics Letters. 2000. Vol. 323. Núm. 5-6. Pag. 400-406

Muñoz Páez, Adela, Díaz Moreno, Sofia, Sánchez Marcos, Enrique, Rehr, John:
Importance of Multiple-Scattering Phenomena in XAS Structural Determinations of [ni(CN)(4)](2-) in Condensed Phases. En: Inorganic Chemistry. 2000. Vol. 39. Núm. 17. Pag. 3784-3790

Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
Shape and Size of Simple Cations in Aqueous Solutions: a Theoretical Reexamination of the Hydrated Ion Via Computer Simulations. En: The Journal of Chemical Physics. 1999. Vol. 110. Núm. 3. Pag. 1669-1676

Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
First-Principles Ion-Water Interaction Potentials for Highly Charged Monatomic Cations. Computer Simulations of Al3+, Mg2+, and Be2+ in Water. En: Journal of Physics and Chemistry of Solids. 1999. Vol. 121. Núm. 13. Pag. 3175-3184

Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
A Molecular Dynamics Study of the Cr3+ Hydration Based on a Fully Flexible Hydrated Ion Model. En: The Journal of Chemical Physics. 1998. Vol. 109. Núm. 4. Pag. 1445-1455

Muñoz Páez, Adela, Díaz Moreno, Sofia, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Second Hydration Shell Single Scattering Versus First Hydration Shell Multiple Scattering in M(H2o)(6)(3+) EXAFS Spectra. En: Journal of Physics and Chemistry of Solids. 1998. Vol. 120. Núm. 40. Pag. 10397-10401

Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique, Refson, Keith, Díaz Moreno, Sofia, Muñoz Páez, Adela:
Dynamics of a Highly Charged Ion in Aqueous Solutions: MD Simulations of Dilute Crcl3 Aqueous Solutions Using Interaction Potentials Based on the Hydrated Ion Concept. En: The Journal of Physical Chemistry B. 1998. Vol. 102. Núm. 17. Pag. 3272-3282

Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Response to "Comment on 'examining the Influence of the [zn(H2o)(6)](2+) Geometry Change on the Monte Carlo Simulations of Zn2+ in Water'". En: The Journal of Chemical Physics. 1998. Vol. 108. Núm. 4. Pag. 1752-1753

Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Study of the Ag+ Hydration by Means of a Semicontinuum Quantum-Chemical Solvation Model. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1997. Vol. 101. Núm. 24. Pag. 4444-4448

Díaz Moreno, Sofia, Sánchez Marcos, Enrique, Muñoz Páez, Adela, Martínez Fernández, Jose Manuel:
EXAFS Study of the Hydration Structure of Ga3+ Aqueous Solution. Comparison of Data from Two Laboratories. En: Journal de Physique IV. 1997. Vol. 7. Núm. C2. Pag. 827-828

Carmona Guzmán, María del Carmen, Muñoz Pérez, María Asunción, Muñoz Páez, Adela, Guardado Villaú, Pilar, Sánchez Marcos, Enrique:
An Experimental and Theoretical Study on the Prototropic Equilibria of the Four Carboline Isomers. En: Journal of Organic Chemistry. 1997. Vol. 62. Núm. 15. Pag. 5104-5109

Díaz Moreno, Sofia, Martínez Fernández, Jose Manuel, Muñoz Páez, Adela, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
EXAFS Investigation of Inner- and Outer-Sphere Chloroaquo Complexes of Cr3+ in Aqueous Solutions. En: Journal of Physics and Chemistry of Solids. 1996. Vol. 118. Núm. 50. Pag. 12654-12664

Sánchez Marcos, Enrique, Domene, M. Carmen, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Chiara Romero, Jose Luis, et. al.:
Role of Geometrical Relaxation in Solution of Simple Molecules Exhibiting Anomeric Effects. En: Journal of Molecular Structure. Theochem. 1996. Vol. 371. Pag. 245-256

Sánchez Marcos, Enrique, Rodríguez Pappalardo, Rafael, Martínez Fernández, Jose Manuel:
Application of the Hydrated Ion Concept for Modeling Aqueous Solutions Containing Highly Charged Ions: a Monte Carlo Simulation of Cr3+ in Water Using an AB Initio Intermolecular Potential. En: Journal of physical chemistry (1952). 1996. Vol. 100. Núm. 28. Pag. 11748-11754

Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael:
Examining the Influence of the (Zn(H2o)6)2+ Geometry Change on the Monte Carlo Simulations of Zn2+ in Water. En: The Journal of Chemical Physics. 1996. Vol. 105. Pag. 5968-5970

Sánchez Marcos, Enrique, Gil, M., Martínez Fernández, Jose Manuel, Muñoz Páez, Adela:
Design of an EXAFS Cell for Measurements of Ionic Solutions in a Wide Range of Concentrations and in Highly Acidic Media. En: Physica. B, Condensed Matter. 1995. Vol. 208-209. Pag. 241-242

Sánchez Marcos, Enrique, Muñoz Páez, Adela, Rodríguez Pappalardo, Rafael:
Determination of the Second Hydration Shell of Cr3+ and Zn2+ in Aqueous Solutions by Extended X-Ray Absorption Fine Structure. En: Journal of Physics and Chemistry of Solids. 1995. Vol. 117. Pag. 11710-11720

Muñoz Páez, Adela, Díaz Moreno, Sofia, Pedro J. Pérez, Martín Zamora, María Eloísa, Martínez Fernández, Jose Manuel, et. al.:
EXAFS Investigation of the Second Hydration Shell of Metal Cations in Dilute Aqueous Solutions. En: Physica. B, Condensed Matter. 1995. Vol. 208 & 209. Pag. 395-397

Karafiloglou, Padeleimon, Martín Parrondo, Ramón, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Calculation of the Weights of Resonance Structures of Molecules in Solution. En: Journal of physical chemistry (1952). 1995. Vol. 99. Núm. 17. Pag. 6461-6467

Sánchez Marcos, Enrique, Gil, M., Martínez Fernández, Jose Manuel, Muñoz Páez, Adela, Sánchez Marcos,Antonio:
Liquid EXAFS Cells for Measurements in Transmission and Fluorescence Mode of Corrosive Samples. En: Review of Scientific Instruments. 1994. Vol. 65. Pag. 2153-2154

Martín Parrondo, Ramón, Karafiloglou, Padeleimon, Sánchez Marcos, Enrique:
Natural Polyelectron Population Analysis. En: International Journal of Quantum Chemistry. 1994. Vol. 52. Pag. 1127-1144

Rodríguez Pappalardo, Rafael, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Geometrical Structure of the Cis-Isomers and Transisomers of 1,2-Dihaloethylenes and the Energies of Their Chemical-Equilibrium in Solution. En: Chemical Physics Letters. 1994. Vol. 225. Núm. 1-3. Pag. 202-207

Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Recovering the Concept of the Hydrated Ion for Modeling Ionic-Solutions - a Monte-Carlo Study of Zn-2+ in Water. En: Journal of physical chemistry (1952). 1993. Vol. 97. Núm. 17. Pag. 4500-4504

Rodríguez Pappalardo, Rafael, Ruiz Lopez, Manuel, Rinaldi, Daniel, Rivail, Jean Louis, Sánchez Marcos, Enrique:
Solvent Effects on Molecular Geometries and Isomerization Processes - a Study of Push-Pull Ethylenes in Solution. En: Journal of Physics and Chemistry of Solids. 1993. Vol. 115. Núm. 9. Pag. 3722-3730

Karafiloglou, Padeleimon, Martín Parrondo, Ramón, Sánchez Marcos, Enrique:
Software-Review: Pepa: Poly-Electron Population Analysis Program (Qcpe No. 638). En: QCPE Bulletin. 1993. Vol. XIII. Pag. 64-64

Karafiloglou, Padeleimon, Sánchez Marcos, Enrique:
Examination of the Hund Rule in Closed-Shell Systems - Investigation of Spin Correlation-Effects. En: International Journal of Quantum Chemistry. 1993. Vol. 47. Núm. 3. Pag. 191-211

Martín Parrondo, Ramón, Karafiloglou, Padeleimon, Sánchez Marcos, Enrique:
Examination of the Hund Rule in Closed-Shell Systems: Investigation of Spin Correlation Effects. En: International Journal of Quantum Chemistry. 1993. Vol. 47. Pag. 191-211

Sánchez Marcos, Enrique, Kar, Tapas:
Three-Center Four-Electron Bonds and Their Indices. En: Chemical Physics Letters. 1992. Vol. 192. Pag. 14-20

Sánchez Marcos, Enrique, Rodríguez Pappalardo, Rafael, Barthelat, Jean Claude, Gadea, Florent Xavier:
Theoretical Suggestion for the Zn2+(H2o) Formation. En: Journal of physical chemistry (1952). 1992. Vol. 96. Pag. 516-518

Karafiloglou, Padeleimon, Sánchez Marcos, Enrique:
Investigating the Possibility of Simultaneously Finding an Electron-Hole and an Electron-Pair in a Molecule: Delocalization, Competition of Ionic VS Covalent Character, and Related Effects in Push-Pull Ethylenes. En: International Journal of Quantum Chemistry. 1992. Vol. 44. Pag. 337-362

Muñoz Páez, Adela, Sánchez Marcos, Enrique:
Experimental Evidence by EXAFS of the Second Hydration Shell in Dilute Solutions of Cr3+. En: Journal of Physics and Chemistry of Solids. 1992. Vol. 114. Núm. 17. Pag. 6931-6932

Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Theoretical Approach to the Solvation of Nitroenamines and the Influence of Solvation on Isomeric Equilibria. En: Journal of the Chemical Society. Faraday Transactions. 1991. Vol. 87. Pag. 1719-1728

Sánchez Marcos, Enrique, Rodríguez Pappalardo, Rafael, Rinaldi, Daniel:
Effects of the Solvent Reaction Field on the Geometrical Structures of Hexahydrate Metallic Cations. En: Journal of physical chemistry (1952). 1991. Vol. 95. Pag. 8928-8932

Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Ruiz Lopez, Manuel, Rinaldi, Daniel, Rivail, Jean Louis:
Theoretical Study of Simple Push-Pull Ethylenes in Solution. En: Journal of Physical Organic Chemistry. 1991. Vol. 4. Pag. 141-148

Galán Vioque, Manuel, Sánchez Marcos, Enrique, Pappalardo, Rafael Rodríguez, Capitan Aranda, Maria Jose:
Mndo and AM! Estimation of the Electrostaci , Induction and Dispersion Contributions to the Solvation Energy by a Continuum Model. En: Journal of Molecular Structure. Theochem. 1990. Vol. 210. Pag. 441-446

Andreu Fondecabe, Rafael, Sánchez Marcos, Enrique, Cejudo, J.A.:
Ionpit: a Full Implementation of Pitzer S Ion Interaction Treatment. En: Computers & Chemistry. 1985. Vol. 9. Núm. 3. Pag. 185-189

Andreu Fondecabe, Rafael, Cejudo, J.A., Sánchez Marcos, Enrique:
Ionpit. En: Q.C.P.E. Bulletin. 1984. Pag. 480-480

Sánchez Marcos, Enrique:
Axial Structure of the Pd(II) Aqua ion in Solution. En: Journal of the American Chemical Society. Vol. 134. Pag. 962-967. http://dx.doi.org/10.1021/ja206422w

Otra participación en Libros de Actas
Sánchez Marcos, Enrique (Editor/a), Márquez Cruz, Antonio M. (Editor/a):
Electronic Structure: Principles and Applications. Espa2002. 2002. Departamento de Química Física. Universidad de Sevilla

Aportaciones a Congresos
Pérez Conesa, S., Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
The anisotropic hydration of [AnO2]+/2+: is the element or charge important. Comunicación en congreso. IX Jornadas de Jóvenes Investigadores en Física Atómica y Molecular. Facultad de Químicas. Universidad de Sevilla. 2017

Pérez Conesa, S., Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
Defining the hydration structure of metal aquaions exhibiting anysotropic solvent environments: the case of [AnO2]2+. Comunicación en congreso. 5th Workshop Theoretical Chemistry Computacional Chemistry. Castellón. 2017

Pérez Conesa, S., Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
Molecular dynamics of hydrated [UO2]2+ (aq) in clays. Poster en Congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellón (España). 2016

Pérez Conesa, S., Sánchez Marcos, Enrique, Martínez Fernández, Jose Manuel:
Molecular Dynamics of the Diffusion of [UO2]2+ in Clays. Comunicación en congreso. VIII Jornadas de Jóvenes Investigadores en Física Atómica y Molecular. Facultad de Ciencias. Universidad de Valladolid. 2016

Sánchez Marcos, Enrique:
The hydration of cisplatin and its aqua-derivatives by molecular dynamics simulations using first-principles intermolecular potentials. Sesión plenaria de Curso. Frontiers in Water Biophysics. Erice, Sicilia; Italia. 2015

Sánchez Marcos, Enrique:
Theoretical Study of Metal Cations in Solution: Radioactive Aqua ions and Pt(II) and Cu(II) Antitumoral Complexes. Conferencias impartidas en Congreso. Institut de Chimie de Nice. Nice, France. 2015

Sánchez Marcos, Enrique:
Water-Counterion Competition in the Axial Hydration Shell of Pd(II) Square-planar complexes revealed by neutron diffraction and x-ray difracction. Ponencia en Jornada. SANDALS 25th Anniversary Meeting. Abingdon, Gran Bretaña. 2015

Sánchez Marcos, Enrique:
Combining Computer Simulations with X-ray Absorption Spectroscopy in the Study of Trivalent Actinide and Lanthanide Cations in Aqueous Solution. Ponencia en Congreso. 10th Congress of the World Association of Theoretical and Computational Chemists. : Santiago de Chile; Chile. 2014

Sánchez Marcos, Enrique:
Computer Simulations of Metal Ions in Aqueous Solutions. Comunicación en taller de trabajo. Waterspain2013. 2013

Sánchez Marcos, Enrique:
The Hydration of Planar Metal Complexes. Sesión plenaria en Congreso. XXXIX Congreso Internacional Químicos Teóricos de Expresión Latina. 2013

Sánchez Marcos, Enrique:
A Multitechnique Approach to Elucidate Axial Hydration of Square-Planar Complexes of Metal Cations. Comunicación en congreso. 8 Congress on Electronic Structure: Principles and Applications. Barcelona. 2013

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Refson, Keith, Sánchez Marcos, Enrique:
Theoretical Study of [Cu(en)2]2+ in solution: Classical and Ab Initio Molecular Dynamics. Poster en Congreso. Electronic Structure: Principles and Applications 2012. Barcelona (Spain). 2012

Sánchez Marcos, Enrique:
Cecam-Ethz. Conferencias impartidas en Congreso. X-ray Spectroscopy: Recent Advances in Modelling and New Challenges. Zurich (Suiza). 2011

Sánchez Marcos, Enrique:
King's College. Conferencias impartidas en Congreso. Physics at the Nanoscale. King's College. Londres. Reino Unido. 2011

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Structural and Dynamic Properties of Phthalocyanines in solution. Poster en Congreso. Electronic Structure: Principles and Applications 2010. Oviedo (Spain). 2010

Galbis Fuster, Elsa, Hernandez Cobos, J., Den Auwer, Christophe, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Solving the Hydration Structure of Californium (III). Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 65. 65

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Development of a potential for metal Phthalocyanines in solution. Poster en Congreso. Density Functional Methods for Experimental Spectroscopy 2009. Oxford (United Kingdom). 2009

Ayala Espinar, Regla, Corbacho Beret, Elizabeth, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, et. al.:
Absorption Spectroscopy and Computational Chemistry. Demostración en Congreso. Very Heavy Metals. Canet-en-Roussillon. 2009. Very Heavy Metals 2009. XXX. XXX

Sánchez Marcos, Enrique:
From Quantum-Mechanical Calculations to X-Ray Absorption Spectroscopy Via Molecular Dynamics Simulations: an Enesemble of Techniques to Solve Structures of Solutions Containing Heavy-Metal Ions. Conferencia Congreso no publicada. Very Heavy Metals. Canet-en-Roussillon. 2009. Very Heavy Metals 2009. XX. XX

Sánchez Marcos, Enrique:
Solving the Hydration Structure of Metal Ions in Solution by Coupling MD Simulations and X-Ray Absorption Spectroscopies. Conferencia Congreso no publicada. International Conference on Solution Chemistry. Innsbruck. 2009. 31 International Conference on Solution Chemistry. Sl-02. Sl-02

Galbis Fuster, Elsa, Rodríguez Pappalardo, Rafael, Hernandez Cobos, J., Sánchez Marcos, Enrique:
Development of Flexible Polarizable Potential for Cf3+ Hydration. Poster en Congreso. Theoretical Chemistry: Modeling Reactivity from Gas Phase to Biomolecules and Solids. 2009. Theoretical Chemistry: Modeling Reactivity from Gas Phase to Biomolecules and Solids. P81. P81

Galbis Fuster, Elsa, Rodríguez Pappalardo, Rafael, Hernandez Cobos, J., Sánchez Marcos, Enrique:
Development of Flexible Polarizable Potential for Cf3+ Hydration. Poster en Congreso. Very Heavy Metals. Canet-en-Roussillon. 2009. Very Heavy Metals 2009. Xxxx. Xxxx

Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Muñoz Páez, Adela, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
The Intrinsic Connectivity of Metal Aquaions and Polyoxoanions in Aqueous Solutions: an AB Initio Molecular Dynamics Study. Poster en Congreso. International Conference on Solution Chemistry. Innsbruck. 2009. 31 International Conference on Solution Chemistry. P-109. P-109

Ayala Espinar, Regla, Corbacho Beret, Elizabeth, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, et. al.:
Po(IV) Solvation in Aqueous Solution: an Interplay Between Computational Chemistry and X-Ray Absorption Spectroscopy. Ponencia en Congreso. Actinide XAS 2008. Saint-Aubin (Francia). 2008. Speciation, Techniques and Facilities for Radioactive Materials At Synchrotron Light Sources, Actinide-XAS-2008. 161. 169

Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
A Model for Cf3+ Hydration. Poster en Congreso. Electronic Structure: Principles and Applications. Palma de Mallorca. 2008

Corbacho Beret, Elizabeth, Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Muñoz Páez, Adela, et. al.:
Simulated XANES Spectra of Po(IV) in Aqueous Solution. Poster en Congreso. Actinide XAS 2008. Saint-Aubin (Francia). 2008. Speciation, Techniques and Facilities for Radioactive Materials At Synchrotron Light Sources, Actinide-XAS-2008. XXX. XXX

Martínez Fernández, Jose Manuel, Corbacho Beret, Elizabeth, Riihimaki, Eva Stina, Kloo, Lars, Sánchez Marcos, Enrique:
Combining Molecular Dynamics Simulations and X-Ray Absorption Spectroscopy: from Aqueous to Biological Cation Environments. Comunicación en congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008

Galbis Fuster, Elsa, Rodríguez Pappalardo, Rafael, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
A Model for Cf3+ Hydration. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008

Corbacho Beret, Elizabeth, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Tuning the Hydration Structure Around Metal Cations in Planar Coordination Environments: a Molecular Dynamics Study. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
A QM based Study of H2Pc and CuPc. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008

Martín Fernández, Elisa Isabel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Molecular Dynamics simulations of square planar CuPc complex. Poster en Congreso. Methods in Molecular Simulation Summer School 2007. Sheffield (United Kingdom). 2007

Sánchez Marcos, Enrique:
Coupling MD Simulations and X-Ray Absorption Spectroscopy to Study Metal Ions in Solution. Conferencia Congreso no publicada. International Conference of Computational Methods in Sciences and Enginnering ICCMSE 2007. Corfu, Grecia. 2007. International Conference of Computational Methods in Sciences and Enginnering ICCMSE 2007. 1. 4

Martínez Fernández, Jose Manuel, Torrico Perdomo, Francisco Miguel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Hydration Structure and Dynamic Properties of Actinyls in Water by Means of Classical Molecular Dynamics Simulations. Comunicación en congreso. Espa 2006: Electronic Structure: Principles and Applications. Santiago de Compostela. 2006. Espa 2006: Electronic Structure: Principles and Applications. 134. 134

Villa Bernáldez, Isaac, Martínez Fernández, Jose Manuel, Sanchez Burgos, Francisco, Sánchez Marcos, Enrique:
Molecular Dynamics Studies of Molecular Properties of Transition Metal Complexes in Solution. Poster en Congreso. Bifi International . 2006. Bifi 2006:II International Conference. from Physics to Biology: the Interface Between Experimetnal and Computation. 1. 1

Rodríguez Pappalardo, Rafael, Torrico Perdomo, Francisco Miguel, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Structural and Dynamical Properties of Actinyls, Ano2(2+) in Water Studied by Classical Molecular Dynamics: a General Model to Obtain First-Principles Intermolecular Potentials Based on the Hydrated Ion Concept. Comunicación en congreso. Spanish-Italian Congress on Metal Complexes. Santander (ESPAÑA). 2006. Spanish-Italian Congress on Metal Complexes (Simec). 50. 50

Sánchez Marcos, Enrique:
Combination of Quantum and Statistical Mechanics to Compute Properties of Electrolyte Solutions and Related Gas-Phase Clusters. Conferencia Congreso no publicada. Espa 2006: Electronic Structure: Principles and Applications. Santiago de Compostela. 2006. Espa 2006: Electronic Structure: Principles and Applications. 26. 26

Corbacho Beret, Elizabeth, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique:
Isotopic Substitution on In3+, Ga3+, Zn2+ and Cd2+ Water Solutions by Means of Classical Molecular Dynamics. Comunicación en congreso. Espa 2006: Electronic Structure: Principles and Applications. Santiago de Compostela. 2006. Espa 2006: Electronic Structure: Principles and Applications. 133. 133

Corbacho Beret, Elizabeth, Rodríguez Pappalardo, Rafael, Martínez Fernández, Jose Manuel, Sánchez Marcos, Enrique:
Systematic Development of Interaction Potentials for a Series of Hydrated Transition Metal Cations. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. XXX. XXX

Sánchez Marcos, Enrique:
Desarrollo de Potenciales Intermoleculares para Disoluciones Conteniendo Iones Metalicos. Conferencia Congreso no publicada. Congres International Des Chimistes Theoriciens D'expression Latine. Marrakech, Marruecos. 2003. Chitel 2003. Cp4. Cp4

Sánchez Marcos, Enrique, Ayala Espinar, Regla, Martínez Fernández, Jose Manuel, Merkling, Patrick, Rodríguez Pappalardo, Rafael:
A Theoretical View of the Halide Solvation Based on Quantum Mechanics and Computer Simulations: from Clusters to Ionic Solutions. Conferencia Congreso no publicada. An International Conference in Honor of Professor Jean-Louis Rivail. Nancy (Francia). 2003. Modelling Chemical Reactivity: from Gas-Phase to Solution and Enzymes. L13. L13

Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Fernández Peruchena, Juan Ignacio, Merkling, Patrick, Ayala Espinar, Regla, et. al.:
Theoretical Study of Nitroenamines in Solution. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Torrico Perdomo, Francisco Miguel, Muñoz Páez, Adela, Taoufik, Nadia, Rodríguez Pappalardo, Rafael, Fernández Peruchena, Juan Ignacio, et. al.:
Are Metallic Cations Spherical in Aqueous Solutions?. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Torrico Perdomo, Francisco Miguel, Taoufik, Nadia, Muñoz Páez, Adela, Merkling, Patrick, Ayala Espinar, Regla, et. al.:
Bromide Solvation: a Competition Between Anion-Solvent and Solvent-Solvent Interactions. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Carrera Lopez, Flora Maria, Martínez Fernández, Jose Manuel, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Fernández Peruchena, Juan Ignacio, et. al.:
On the Hydratation of the Y3+ Cation: 8 or 9 Fold Coordination. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Torrico Perdomo, Francisco Miguel, Taoufik, Nadia, Muñoz Páez, Adela, Fernández Peruchena, Juan Ignacio, Rodríguez Pappalardo, Rafael, et. al.:
A Theoretical Study of Nitroenamines in Solution: Specific Interactions With Methanol. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Taoufik, Nadia, Muñoz Páez, Adela, Torrico Perdomo, Francisco Miguel, Fernández Peruchena, Juan Ignacio, Sánchez Marcos, Enrique, et. al.:
Estudio Cuantico de la Solvatacion del Ion Bromuro: Aspectos Estructurales y Energeticos de las Interacciones Ion Bromuro-Disolvente. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Fernández Peruchena, Juan Ignacio, Merkling, Patrick, Ayala Espinar, Regla, et. al.:
Generalization of the Hydrated Ion Model to Highly Charged Simple Cations. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Taoufik, Nadia, Muñoz Páez, Adela, Torrico Perdomo, Francisco Miguel, Merkling, Patrick, Ayala Espinar, Regla, et. al.:
A Comparative DFT Study of the IR Spectra of Indole, Azaindole and a-Carboline. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Carrera Lopez, Flora Maria, Rodríguez Pappalardo, Rafael, Sánchez Marcos, Enrique, Fernández Peruchena, Juan Ignacio, Martínez Fernández, Jose Manuel, et. al.:
Multiple Scattering Contributions in the EXAFS Spectra of y(Scn)3+ Units. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Torrico Perdomo, Francisco Miguel, Muñoz Páez, Adela, Taoufik, Nadia, Carrera Lopez, Flora Maria, Martínez Fernández, Jose Manuel, et. al.:
A Mixed Quantum/Classic Study of the Bromide Solvation: Structural and Energetic Aspects of the Bromide-Solvent Interactions. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Rodríguez Pappalardo, Rafael, Fernández Peruchena, Juan Ignacio, Sánchez Marcos, Enrique, Carrera Lopez, Flora Maria, Merkling, Patrick, et. al.:
Structural Changes Induced by Solvation. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Torrico Perdomo, Francisco Miguel, Taoufik, Nadia, Muñoz Páez, Adela, Carrera Lopez, Flora Maria, Martínez Fernández, Jose Manuel, et. al.:
An Experimental and Theoretical Study on the Prototropic Equilibrium of the Four Carboline Isomers. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. III Congreso Iberoamericano de Psicología. 0. 0

Carrera Lopez, Flora Maria, Ayala Espinar, Regla, Merkling, Patrick, Sánchez Marcos, Enrique, Muñoz Páez, Adela:
EXAFS Determination of the Structure of Ammino and Aquo Complexes of Transition Metals in Solution. Conferencia Congreso no publicada. European Mediterranean Conference in Inorganic Chemistry. 2001. 6 Figips Meeting in Inorganic Chemistry. 145. 145

Sánchez Marcos, Enrique:
Theoretical Investigations of Ionic Aqueous Solutions Using the Hydrated Ion Concept. Conferencia Congreso no publicada. Escr. an International Symposium in Honor of Prof. Juan Bertrán. Barcelona (España). 2001. Electronic Structure and Chemical Reactivity. L12. L12

Muñoz Pérez, María Asunción, Carmona Guzmán, María del Carmen, Balón Almeida, Manuel, Guardado Villaú, Pilar, Sánchez Marcos, Enrique, et. al.:
Estudio Comparativo del Espectro IR del Indol, Alfa-Azaindol y Alfa-Carbolina Mediante el Método del Escalado Cuántico. Comunicación en congreso. Reunion Nacional de Espectroscopia. Santander (ESPAÑA). 1998. Determinación de Parámetros Cinéticos en el Orden del Nanosegundo del Equilibrio Espt Monoanión-Dianión de Fluoresceína. 1. 1

Galán Vioque, Manuel, Sánchez Marcos, Enrique:
Estimaciones Am1 y Mndo de la Energía de Solvatación Incluyendo las Contribuciones Electrostática y de Dispersión. Comunicación en congreso. Congreso Internacional de Químicos Teóricos de Expresión Latina. La Plata. 1989. XVIII Congreso Internacional de Químicos Teóricos de Expresión Latina. 1. 1

Otras Publicaciones
Sánchez Marcos, Enrique:
El Nobel de Quimica y los "legos". Otras Publicaciones. 2013. Español. Materia

Tesis dirigidas y co-dirigidas:


Morales Negrito, Noelia:
Estudio teórico de propiedades fisicoquímicas de cationes metálicos en disolución: Evolución en el grupo de los alcalinos y en la serie de los lantánidos. Tesis Doctoral. 2015

Martín Fernández, Elisa Isabel:
La Hidratación de Complejos Plano-Cuadrados de Cu(II): Un Estudio Teórico a través de Simulaciones de Dinámica Molecular. Tesis Doctoral. 2013

Galbis Fuster, Elsa:
Microsolvatación de Cationes en Disolución. Desarrollo del Modelo de Ion Hidratado Intercambiable y su Aplicación a la Química de Cationes Radiactivos. Tesis Doctoral. 2010

Corbacho Beret, Elizabeth:
Theoretical Study of Square-Planar Complexes of PD(II) and Pt(II) in Aqueous Solution. Tesis Doctoral. 2008

Torrico Perdomo, Francisco Miguel:
Estudio Cuántico-Estadístico de la Hidratación de Cationes Pesados. Tesis Doctoral. 2005

Ayala Espinar, Regla:
Estudio Teórico Experimental de la Solvatación de Iones Monoatómicos en Disolución. Tesis Doctoral. 2002

Martínez Fernández, Jose Manuel:
Estudio Cuántico y Estadístico de Disoluciones Iónicas. Tesis Doctoral. 1998

Martín Parrondo, Ramón:
Analisis de la Funcion de Ondas. Tesis Doctoral. 1995

Rodríguez Pappalardo, Rafael:
Estudio Teorico de Sistemas en Disolucion. Modelo Continuo, Semicontinuo y Metodos Estadisticos. Tesis Doctoral. 1992

Chiara Romero, Jose Luis:
Estudio Teórico y Espectroscópico de Nitroenaminas. Tesis Doctoral. 1988

Vicerrectorado de Investigación. Universidad de Sevilla. Pabellón de Brasil. Paseo de las Delicias s/n. Sevilla