Directorio
ENRIQUE SANCHEZ MARCOS
Categoría
Catedrático de Universidad
Departamento
Área
Química Física
Docencia
Asignaturas que imparte
Investigación
Grupo de investigación
FISICOQUIMICA DE MEDIOS CONDENSADOS (FISMEDCON)
Proyectos y contratos de investigación
COMBINACIÓN DE POTENCIALES DE INTERACCIÓN CUÁNTICOS CON SIMULACIONES ESTADÍSTICAS CLÁSICAS PARA DESCRIBIR PROPIEDADES FISICOQUÍMICAS DE MEDIOS CONDENS (BQU2002-02217 - Responsable)
ESTUDIO COMBINADO POR MÉTODOS CUÁNTICOS/ESTADÍSTICOS Y ESPECTROSCOPIA DE ABSORCIÓN DE RAYOS X: DETERMINACIÓN Y ANÁLISIS DE PROPIEDADES FISICOQUÍMICAS (PB98-1153 - Responsable)
ESTUDIO COMBINADO TEÓRICO-EXPERIMENTAL DE PROPIEDADES ESTRUCTURALES Y DINÁMICAS DE CATIONES RADIOACTIVOS EN MEDIOS ACUOSOS (XI CONCURSO NACIONAL - Responsable)
PROPIEDADES ESTRUCTURALES Y TERMODINÁMICAS ACUOSAS DE SALES CONTENIENDO CATIONES DE ALTA CARGA BAJO CONDICIONES HIDROTÉRMICAS. UN ESTUDIO DE DINÁMICA (HB1999-0122 - Responsable)
IMPROVING A GENERAL-PURPOSE MOLECULAR DYNAMICS PROGRAM AND TESTING IT ON IONIC SOLUTIONS (CRG.CRG.973100 - Responsable)
ORGANIZACIÓN DEL CONGRESO INTERNACIONAL ESPA2002 (BQU-2001-4631 - Responsable)
EFECTO DEL DISOLVENTE EN LA CATÁLISIS HETEROGÉNEA (11AC/02 - Responsable)
XAS EXPLORATION OF THE SECOND COORDINATION SHELL IN AQUEOUS SOLUTIONS OF HIGHLY-CHARGED METAL CATIONS (CH1192 - Responsable)
FOCUSSING ON THE XANES PART OF THE XAS SPECTRUM TO OBTAIN STRUCTURAL INFORMATION ON METAL CATION ENVIRONMENT IN SOLUTION: STUDY OF SOME CHALLENGING CA (CH-1397 - Responsable)
CLUSTER DE PCS CON ESTRUCTURA BEOWULF (UNSE-E017 - Responsable)
EXTENSIÓN Y APLICACIONES DE LA METODOLOGÍA CUÁNTICO-ESTADÍSTICA BASADA EN EL MODELO DE ION HIDRATADO A LA QUÍMICA EN DISOLUCIÓN DE SISTEMAS CONTENIEND (CTQ2005-03657 - Responsable)
MODELIZACIÓN POR MÉTODOS CUÁNTICOS Y ESTADÍSTICOS DE PROPIEDADES FISICOQUÍMICAS DE CATIONES RADIOACTIVOS EN DISOLUCIÓN Y EN MEDIOS CONFINAD (P06-FQM-01484 - Responsable)
ACCIÓN INTEGRADA HISPANO-AUSTRIACA (HU2007-0004 - Responsable)
ESTUDIO TEÓRICO DE PROPIEDADES FISICOQUÍMICAS DE DISOLUCIONES CONTENIENDO LONES METÁLICOS: SOLVATACIÓN, COMPLEJACIÓN, DINÁMINA Y REACTIVIDAD (CTQ2008-05277 - Responsable)
Scrutinizing the role of the counterion in the axial coordination of the Pd(II) aquaion in water (RB1210379 - Responsable)
Combinando Técnicas Cuánticas y Estadísticas con Métodos Espectroscópicos y de Difracción para Estudiar la Química en Disoluciónn de Cationes Radioact (P11-FQM-7607 - Responsable)
COMBINANDO TÉCNICAS CUÁNTICAS Y ESTADÍSTICAS CON MÉTODOS ESPECTROSCÓPICOS Y DE DIFRACCIÓN PARA ESTUDIAR LA QUÍMICA EN DISOLUCIÓN DE CATIONES RADIOACTI ()
COMBINANDO TÉCNICAS CUÁNTICAS Y ESTADÍSTICAS CON MÉTODOS ESPECTROSCÓPICOS Y DE DIFRACCIÓN PARA ESTUDIAR LA QUÍMICA EN DISOLUCIÓN DE CATIONES RADIOACTI (P11-FQM-7607 - Responsable)
HEAVY ELEMENTS X-RAY ABSORPTION SPECTROSCOPIES NETWORK (HEXANE) (PIRSES-GA-2008-230807 - Responsable)
DESCRIPCION MOLECULAR DE DISOLUCIONES CONTENIENDO IONES METALICOS: DE LA HIDRATACION A LA COMPLEJACION EN CATIONES RADIOACTIVOS Y FARMACOS ANTITUMORAL (CTQ2011-25932 - Responsable)
Capítulos en Libros
Muñoz-Páez, Adela;SÁNCHEZ MARCOS, ENRIQUE:
Molecular Structure of Solvates and Coordination Complexes in Solution as Determined with EXAFS and XANES . Pág. 133-159. En: 9. Elsevier Ltd.. Elsevier Ltd.. 2013.
Molecular Structure of Solvates and Coordination Complexes in Solution as Determined with EXAFS and XANES . Pág. 133-159. En: 9. Elsevier Ltd.. Elsevier Ltd.. 2013.
SÁNCHEZ MARCOS, ENRIQUE:
QUÍMICA CUÁNTICA Y SOLVATACIÓN. Pág. 185-193. En: 7. REAL ACADEMIA SEVILLANA DE CIENCIAS. REAL ACADEMIA SEVILLANA DE CIENCIAS. 2005.
QUÍMICA CUÁNTICA Y SOLVATACIÓN. Pág. 185-193. En: 7. REAL ACADEMIA SEVILLANA DE CIENCIAS. REAL ACADEMIA SEVILLANA DE CIENCIAS. 2005.
SÁNCHEZ MARCOS, ENRIQUE:
MODELIZACION MOLECULAR. Pág. 417-520. PUBLICACIONS DE LA UNIVERSITAT JAUME I. PUBLICACIONS DE LA UNIVERSITAT JAUME I. 2000.
MODELIZACION MOLECULAR. Pág. 417-520. PUBLICACIONS DE LA UNIVERSITAT JAUME I. PUBLICACIONS DE LA UNIVERSITAT JAUME I. 2000.
Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
ESTUDIO ESTADISTICO DE DISOLUCIONES ACUOSAS CONTENIENDO IONES METALICOS DE ALTA CARGA. Pág. 117-133. 2000.
ESTUDIO ESTADISTICO DE DISOLUCIONES ACUOSAS CONTENIENDO IONES METALICOS DE ALTA CARGA. Pág. 117-133. 2000.
Asistencia a congresos
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
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:
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
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:
Molecular dynamics of hydrated [UO2]2+ (aq) in clays. Poster en Congreso. 10th Congress on Electronic Structure: Principles and Applications. CASTELLÓN (ESPAÑA). 2016
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
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:
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
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:
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
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:
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
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
SÁNCHEZ MARCOS, ENRIQUE:
The Hydration of Planar Metal Complexes. Sesión plenaria en Congreso. XXXIX Congreso Internacional Químicos Teóricos de Expresión Latina. . 2013
The Hydration of Planar Metal Complexes. Sesión plenaria en Congreso. XXXIX Congreso Internacional Químicos Teóricos de Expresión Latina. . 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
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
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
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
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 () (.2010.OVIEDO). OVIEDO. 2010
SOLVING THE HYDRATION STRUCTURE OF CALIFORNIUM (III). Poster en Congreso. ELECTRONIC STRUCTURE PRINCIPLES AND APPLICATIONS () (.2010.OVIEDO). OVIEDO. 2010
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
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;SÁNCHEZ MARCOS, ENRIQUE:
ABSORPTION SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY. Demostración en Congreso. VERY HEAVY METALS (4) (4.2009.CANET-EN-ROUSSILLON). CANET-EN-ROUSSILLON. 2009
ABSORPTION SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY. Demostración en Congreso. VERY HEAVY METALS (4) (4.2009.CANET-EN-ROUSSILLON). CANET-EN-ROUSSILLON. 2009
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.BARCELONA). . 2009
DEVELOPMENT OF FLEXIBLE POLARIZABLE POTENTIAL FOR CF3+ HYDRATION. Poster en Congreso. THEORETICAL CHEMISTRY: MODELING REACTIVITY FROM GAS PHASE TO BIOMOLECULES AND SOLIDS () (.2009.BARCELONA). . 2009
SÁNCHEZ MARCOS, ENRIQUE:
FROM QUANTUM-MECHANICAL CALCULATIONS TO X-RAY ABSORPTION SPECTROSCOPY VIA MOLECULAR DYNAMICS SIMULATIONS: AN ENESEMBLE OF TECHNIQUES TO SOLVE STRUCTUR. Conferencia Congreso no publicada. VERY HEAVY METALS (4) (4.2009.CANET-EN-ROUSSILLON). CANET-EN-ROUSSILLON. 2009
FROM QUANTUM-MECHANICAL CALCULATIONS TO X-RAY ABSORPTION SPECTROSCOPY VIA MOLECULAR DYNAMICS SIMULATIONS: AN ENESEMBLE OF TECHNIQUES TO SOLVE STRUCTUR. Conferencia Congreso no publicada. VERY HEAVY METALS (4) (4.2009.CANET-EN-ROUSSILLON). CANET-EN-ROUSSILLON. 2009
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 (4) (4.2009.CANET-EN-ROUSSILLON). CANET-EN-ROUSSILLON. 2009
DEVELOPMENT OF FLEXIBLE POLARIZABLE POTENTIAL FOR CF3+ HYDRATION. Poster en Congreso. VERY HEAVY METALS (4) (4.2009.CANET-EN-ROUSSILLON). CANET-EN-ROUSSILLON. 2009
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 (31) (31.2009.INNSBRUCK). INNSBRUCK. 2009
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 (31) (31.2009.INNSBRUCK). INNSBRUCK. 2009
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 (31) (31.2009.INNSBRUCK). INNSBRUCK. 2009
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 (31) (31.2009.INNSBRUCK). INNSBRUCK. 2009
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
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
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
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
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
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
A QM based Study of H2Pc and CuPc. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008
Corbacho-Beret, Elizabeth;Ayala-Espinar, Regla;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Muñoz-Páez, Adela;SÁNCHEZ MARCOS, ENRIQUE:
SIMULATED XANES SPECTRA OF PO(IV) IN AQUEOUS SOLUTION. Poster en Congreso. ACTINIDE XAS 2008 () (.2008.SAINT-AUBIN (FRANCIA)). SAINT-AUBIN (FRANCIA). 2008
SIMULATED XANES SPECTRA OF PO(IV) IN AQUEOUS SOLUTION. Poster en Congreso. ACTINIDE XAS 2008 () (.2008.SAINT-AUBIN (FRANCIA)). SAINT-AUBIN (FRANCIA). 2008
Ayala-Espinar, Regla;Corbacho-Beret, Elizabeth;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Muñoz-Páez, Adela;SÁNCHEZ MARCOS, ENRIQUE:
PO(IV) SOLVATION IN AQUEOUS SOLUTION: AN INTERPLAY BETWEEN COMPUTATIONAL CHEMISTRY AND X-RAY ABSORPTION SPECTROSCOPY. Ponencia en Congreso. ACTINIDE XAS 2008 () (.2008.SAINT-AUBIN (FRANCIA)). SAINT-AUBIN (FRANCIA). 2008
PO(IV) SOLVATION IN AQUEOUS SOLUTION: AN INTERPLAY BETWEEN COMPUTATIONAL CHEMISTRY AND X-RAY ABSORPTION SPECTROSCOPY. Ponencia en Congreso. ACTINIDE XAS 2008 () (.2008.SAINT-AUBIN (FRANCIA)). SAINT-AUBIN (FRANCIA). 2008
Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
A MODEL FOR CF3+ HYDRATION. Poster en Congreso. ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA) (6) (6.2008.PALMA DE MALLORCA). PALMA DE MALLORCA. 2008
A MODEL FOR CF3+ HYDRATION. Poster en Congreso. ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA) (6) (6.2008.PALMA DE MALLORCA). PALMA DE MALLORCA. 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
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 () (.2007.CORFU, GRECIA). CORFU, GRECIA. 2007
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 () (.2007.CORFU, GRECIA). CORFU, GRECIA. 2007
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. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
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. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
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. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
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. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
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. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
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. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
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. Comunicación en congreso. SPANISH-ITALIAN CONGRESS ON METAL COMPLEXES (SIMEC) () (.2006.SEVILLA, ESPAÑA). Santander (ESPAÑA). 2006
STRUCTURAL AND DYNAMICAL PROPERTIES OF ACTINYLS, ANO2(2+) IN WATER STUDIED BY CLASSICAL MOLECULAR DYNAMICS: A GENERAL MODEL TO OBTAIN FIRST-PRINCIPLES. Comunicación en congreso. SPANISH-ITALIAN CONGRESS ON METAL COMPLEXES (SIMEC) () (.2006.SEVILLA, ESPAÑA). Santander (ESPAÑA). 2006
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 (2) (2.2006.ZARAGOZA). . 2006
MOLECULAR DYNAMICS STUDIES OF MOLECULAR PROPERTIES OF TRANSITION METAL COMPLEXES IN SOLUTION. Poster en Congreso. BIFI INTERNATIONAL (2) (2.2006.ZARAGOZA). . 2006
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 () (.2004.VALLADOLID). VALLADOLID. 2004
SYSTEMATIC DEVELOPMENT OF INTERACTION POTENTIALS FOR A SERIES OF HYDRATED TRANSITION METAL CATIONS. Poster en Congreso. ESPA 2004 () (.2004.VALLADOLID). VALLADOLID. 2004
SÁNCHEZ MARCOS, ENRIQUE:
DESARROLLO DE POTENCIALES INTERMOLECULARES PARA DISOLUCIONES CONTENIENDO IONES METALICOS. Conferencia Congreso no publicada. CONGRES INTERNATIONAL DES CHIMISTES THEORICIENS D'EXPRESSION LATINE (29) (29.2003.MARRAKECH, MARRUECOS). MARRAKECH, MARRUECOS. 2003
DESARROLLO DE POTENCIALES INTERMOLECULARES PARA DISOLUCIONES CONTENIENDO IONES METALICOS. Conferencia Congreso no publicada. CONGRES INTERNATIONAL DES CHIMISTES THEORICIENS D'EXPRESSION LATINE (29) (29.2003.MARRAKECH, MARRUECOS). MARRAKECH, MARRUECOS. 2003
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 (.2003.NANCY (FRANCIA)). NANCY (FRANCIA). 2003
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 (.2003.NANCY (FRANCIA)). NANCY (FRANCIA). 2003
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
THEORETICAL STUDY OF NITROENAMINES IN SOLUTION. Comunicación en congreso. NUEVAS PERSPECTIVAS EN LA INTERVENCION PSICOPEDAGOGICA: II. ORIENTACION, EDUCAION ESPECIAL Y FORMACION DEL PROFESORADO (.2002.MADRID, ESPAÑA). . 2002
THEORETICAL STUDY OF NITROENAMINES IN SOLUTION. Comunicación en congreso. NUEVAS PERSPECTIVAS EN LA INTERVENCION PSICOPEDAGOGICA: II. ORIENTACION, EDUCAION ESPECIAL Y FORMACION DEL PROFESORADO (.2002.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
STRUCTURAL CHANGES INDUCED BY SOLVATION. Comunicación en congreso. NUEVAS PERSPECTIVAS EN LA INTERVENCION PSICOPEDAGOGICA: II. ORIENTACION, EDUCAION ESPECIAL Y FORMACION DEL PROFESORADO (.2002.MADRID, ESPAÑA). . 2002
STRUCTURAL CHANGES INDUCED BY SOLVATION. Comunicación en congreso. NUEVAS PERSPECTIVAS EN LA INTERVENCION PSICOPEDAGOGICA: II. ORIENTACION, EDUCAION ESPECIAL Y FORMACION DEL PROFESORADO (.2002.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
Torrico-Perdomo, Francisco Miguel;Fernández-Peruchena, Juan Ignacio;Ayala-Espinar, Regla;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Carrera-Lopez, Flora Maria;Díaz-Moreno, Sofia;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Merkling-, Patrick;Taoufik-, Nadia:
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.MADRID, ESPAÑA). . 2002
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.MADRID, ESPAÑA). . 2002
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.BARCELONA). . 2001
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.BARCELONA). . 2001
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 (.2001.BARCELONA (ESPAÑA)). BARCELONA (ESPAÑA). 2001
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 (.2001.BARCELONA (ESPAÑA)). BARCELONA (ESPAÑA). 2001
Muñoz-Pérez, María Asunción;Carmona-Guzmán, María Del Carmen;Balón-Almeida, Manuel;Guardado-Villaú, Pilar;SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael:
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 (16.1998.SEVILLA, ESPAÑA). Santander (ESPAÑA). 1998
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 (16.1998.SEVILLA, ESPAÑA). Santander (ESPAÑA). 1998
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 (18) (18.1989.LA PLATA). LA PLATA. 1989
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 (18) (18.1989.LA PLATA). LA PLATA. 1989
Artículos publicados
SÁNCHEZ MARCOS, ENRIQUE;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Den Auwer, Christophe ;Raposo-hernández, Gema:
A Coupled EXAFS-Molecular Dynamics Study on PuO2+ and NpO2+ Hydration : The Importance of Electron Correlation in Force-Field Building. Inorganic Chemistry: including bioinorganic chemistry. 2022. Vol: 61. Pág. 8703-8714. 10.1021/acs.inorgchem.2c00461.
A Coupled EXAFS-Molecular Dynamics Study on PuO2+ and NpO2+ Hydration : The Importance of Electron Correlation in Force-Field Building. Inorganic Chemistry: including bioinorganic chemistry. 2022. Vol: 61. Pág. 8703-8714. 10.1021/acs.inorgchem.2c00461.
Pérez-Conesa, S.;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water. Molecules. 2020. Vol: 25. Pág. 5250-1-5250-16. 10.3390/molecules25225250.
Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water. Molecules. 2020. Vol: 25. Pág. 5250-1-5250-16. 10.3390/molecules25225250.
Hernández-cobos, Jorge;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Ortega-blake, Iván;SÁNCHEZ MARCOS, ENRIQUE:
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases. Journal of Molecular Liquids. 2020. Vol: 318. Pág. 113975-1-113975-10. 10.1016/j.molliq.2020.113975.
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases. Journal of Molecular Liquids. 2020. Vol: 318. Pág. 113975-1-113975-10. 10.1016/j.molliq.2020.113975.
Rodríguez-Pappalardo, Rafael;Caralampio , Daniel Zein;Martínez-Fernández, Jose Manuel;SÁNCHEZ MARCOS, ENRIQUE:
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X¿ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics . Inorganic Chemistry: including bioinorganic chemistry. 2019. Vol: 58. Pág. 2777-2783. 10.1021/acs.inorgchem.8b03365.
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X¿ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics . Inorganic Chemistry: including bioinorganic chemistry. 2019. Vol: 58. Pág. 2777-2783. 10.1021/acs.inorgchem.8b03365.
Pérez-Conesa, S.;Torrico-Perdomo, Francisco Miguel;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields. The Journal of Chemical Physics. 2019. Vol: 150. https://doi.org/10.1063/1.5083216.
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields. The Journal of Chemical Physics. 2019. Vol: 150. https://doi.org/10.1063/1.5083216.
Caralampio , Daniel Zein;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
Revisiting the cobalt(II) hydration from molecular dynammics and X-ray absorption spectroscopy. Molecular Physics. 2019. Vol: 117. Núm: 22. Pág. 3320-3328. 10.1080/00268976.2019.1650209.
Revisiting the cobalt(II) hydration from molecular dynammics and X-ray absorption spectroscopy. Molecular Physics. 2019. Vol: 117. Núm: 22. Pág. 3320-3328. 10.1080/00268976.2019.1650209.
Pérez-Conesa, S.;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Stud. Inorganic Chemistry: including bioinorganic chemistry. 2018. Vol: 57. Núm: 14. Pág. 8089-8097. 10.1021/acs.inorgchem.8b00164.
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Stud. Inorganic Chemistry: including bioinorganic chemistry. 2018. Vol: 57. Núm: 14. Pág. 8089-8097. 10.1021/acs.inorgchem.8b00164.
Ayala-Espinar, Regla;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: an ab initio Molecular Dynamics Study. . Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2018. Vol: 122. Núm: 7. Pág. 1905-1915. 10.1021/acs.jpca.7b12402.
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: an ab initio Molecular Dynamics Study. . Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2018. Vol: 122. Núm: 7. Pág. 1905-1915. 10.1021/acs.jpca.7b12402.
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. Theoretical Chemistry Accounts. 2017. Vol: 136. Pág. 47-1-47-8. http://dx.doi.org/10.1007/s00214-017-2075-1.
Development of a Polarizable and Flexible Model of the Hydrated Ion Potential to Study the Intriguing Case of Sc(III) Hydration. Theoretical Chemistry Accounts. 2017. Vol: 136. Pág. 47-1-47-8. http://dx.doi.org/10.1007/s00214-017-2075-1.
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 eccentr. Physical Chemistry Chemical Physics. 2017. Vol: 19. Núm: 42. Pág. 28993-29004. 10.1039/c7cp05346k.
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentr. Physical Chemistry Chemical Physics. 2017. Vol: 19. Núm: 42. Pág. 28993-29004. 10.1039/c7cp05346k.
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. The Journal of Physical Chemistry C. 2017. Vol: 121. Núm: 49. Pág. 27437-27444. 10.1021/acs.jpcc.7b08479.
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential. The Journal of Physical Chemistry C. 2017. Vol: 121. Núm: 49. Pág. 27437-27444. 10.1021/acs.jpcc.7b08479.
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. The Journal of Chemical Physics. 2016. Vol: 145. Pág. 224502-1-224502-11. http://dx.doi.org/10.1063/1.4971432.
A Hydrated Ion Model of (UO2)2+ in water: Structure, Dynamics, and Spectroscopy from Classical Molecular Dynamics. The Journal of Chemical Physics. 2016. Vol: 145. Pág. 224502-1-224502-11. http://dx.doi.org/10.1063/1.4971432.
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. The Journal of Physical Chemistry Letters. 2016. Vol: 7. Pág. 4275-4280. http://dx.doi.org/10.1021/acs.jpclett.6b02067.
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates. The Journal of Physical Chemistry Letters. 2016. Vol: 7. Pág. 4275-4280. http://dx.doi.org/10.1021/acs.jpclett.6b02067.
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. Journal of Chemical Theory and Computation. 2015. Vol: 11. Pág. 1735-1744. http://dx.doi.org/10.1021/ct500975a.
Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 2015. Vol: 11. Pág. 1735-1744. http://dx.doi.org/10.1021/ct500975a.
Martín-Fernández, Elisa Isabel;Martínez-Fernández, Jose Manuel;SÁNCHEZ MARCOS, ENRIQUE:
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case . The Journal of Chemical Physics. 2015. Vol: 143. Núm: 4. Pág. 044502-1-044502-10. http://dx.doi.org/10.1063/1.4927003.
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case . The Journal of Chemical Physics. 2015. Vol: 143. Núm: 4. Pág. 044502-1-044502-10. http://dx.doi.org/10.1063/1.4927003.
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+. The Journal of Chemical Physics. 2014. Vol: 140. Núm: 21. Pág. 214104-1-214104-11. http://dx.doi.org/10.1063/1.4879549.
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+. The Journal of Chemical Physics. 2014. Vol: 140. Núm: 21. Pág. 214104-1-214104-11. http://dx.doi.org/10.1063/1.4879549.
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. Journal of Chemical Theory and Computation. 2013. Vol: 9. Pág. 4562-4573. 10.1021/ct400433c.
Hydration of Cisplatin Studied by an Effective Ab Initio Pair potential Including Solute-Solvent Polarization. Journal of Chemical Theory and Computation. 2013. Vol: 9. Pág. 4562-4573. 10.1021/ct400433c.
Provost, Karine;Beret, Elizabeth C.;Muller, Diane ;SÁNCHEZ MARCOS, ENRIQUE;Michalowicz, Alain:
Impact of the number of fitted Debye-Waller factors on EXAFS fitting. Journal of Physics: Conference Series. 2013. Vol: 430. Pág. 012015-1-012015-4. 10.1088/1742-6596/430/1/012015.
Impact of the number of fitted Debye-Waller factors on EXAFS fitting. Journal of Physics: Conference Series. 2013. Vol: 430. Pág. 012015-1-012015-4. 10.1088/1742-6596/430/1/012015.
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. The Journal of Chemical Physics. 2013. Vol: 138. Pág. 084303-1-084303-10. 10.1063/1.4790516.
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives. The Journal of Chemical Physics. 2013. Vol: 138. Pág. 084303-1-084303-10. 10.1063/1.4790516.
SÁNCHEZ MARCOS, ENRIQUE:
Quantum -Mechanical Study on the Aquaions and Hydrolyzed Species of po(IV), Te(IV) and Bi(III) in Water. The Journal of Physical Chemistry B. 2012. Vol: 116. Núm: 51. Pág. 14903-14914. 10.1021/jp309439f.
Quantum -Mechanical Study on the Aquaions and Hydrolyzed Species of po(IV), Te(IV) and Bi(III) in Water. The Journal of Physical Chemistry B. 2012. Vol: 116. Núm: 51. Pág. 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. Journal of the American Chemical Society. 2012. Vol: 134. Pág. 962-967.
AXIAL STRUCTURE OF THE PD(II) AQUA ION IN SOLUTION. Journal of the American Chemical Society. 2012. Vol: 134. Pág. 962-967.
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. The Journal of Physical Chemistry B. 2012. Vol: 116. Pág. 14903-14914. dx.doi.org/10.1021/jp309439f.
Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water. The Journal of Physical Chemistry B. 2012. Vol: 116. Pág. 14903-14914. dx.doi.org/10.1021/jp309439f.
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. The Journal of Chemical Physics. 2011. Vol: 134. Pág. 024503-1-024503-13.
Modelling the Interactions of Phthalocyanines in Water: From the Cu(II)-Tetrasulphonate to the Metal-Free Phthalocyanine. The Journal of Chemical Physics. 2011. Vol: 134. Pág. 024503-1-024503-13.
SÁNCHEZ MARCOS, ENRIQUE:
Theoretical and Computational Chemistry in Spain. Theoretical Chemistry Accounts. 2011. Vol: 128. Pág. 389-391. 10.1007/s00214-011-0895-y.
Theoretical and Computational Chemistry in Spain. Theoretical Chemistry Accounts. 2011. Vol: 128. Pág. 389-391. 10.1007/s00214-011-0895-y.
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. Theoretical Chemistry Accounts. 2011. Vol: 128. Núm: 4-6. Pág. 627-638. 10.1007/s00214-010-0825-4.
COMPARATIVE STUDY OF THE HYDROLYSIS OF A THIRD- AND A FIRST-GENERATION PLATINUM ANTICANCER COMPLEXES. Theoretical Chemistry Accounts. 2011. Vol: 128. Núm: 4-6. Pág. 627-638. 10.1007/s00214-010-0825-4.
Galbis-Fuster, Elsa;Hernandez-Cobos-,J.;Den Auwer-,Christophe;Le Naour-,Claire;Guillaumont-,Dominique;Simoni-,Eric;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
SOLVING THE HYDRATION STRUCTURE OF THE HEAVIEST ACTINIDE AQUA ION KNOWN: THE CALIFORNIUM(III) CASE. Angewandte Chemie (International Edition). 2010. Vol: 49. Pág. 3811-3815.
SOLVING THE HYDRATION STRUCTURE OF THE HEAVIEST ACTINIDE AQUA ION KNOWN: THE CALIFORNIUM(III) CASE. Angewandte Chemie (International Edition). 2010. Vol: 49. Pág. 3811-3815.
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. Physical Chemistry Chemical Physics. 2010. Vol: 12. Pág. 5276-5284.
A THEORETICAL STUDY OF THE HYDROGEN BOND DONOR CAPABILITY AND CO-OPERATIVE EFFECTS IN THE HYDROGEN BOND COMPLEXES OF THE DIAZA-AROMATIC BETACARBOLINES. Physical Chemistry Chemical Physics. 2010. Vol: 12. Pág. 5276-5284.
Ayala-Espinar, Regla;Spezia-,Ricardo;Martínez-Fernández, Jose Manuel;Vuilleumier-,Rodolphe;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE HYDROLYSIS OF THE PO(IV) AQUAION IN WATER. The Journal of Physical Chemistry B. 2010. Vol: 114. Pág. 12866-12874.
AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE HYDROLYSIS OF THE PO(IV) AQUAION IN WATER. The Journal of Physical Chemistry B. 2010. Vol: 114. Pág. 12866-12874.
Dupony-,G;Dumas-,T;SÁNCHEZ MARCOS, ENRIQUE;Hennig-,C;Scheinost-,A.C.;Conradson-,S D;Shuh-,D K;Tyliszczak-,T;Fillaux-,C;Guillaumont-,Dominique;Moisy-,P;Den Auwer-,Christophe;Le Naour-,Claire;Simoni-,Eric;Galbis-Fuster, Elsa;Rodríguez-Pappalardo, Rafael:
MOLECULAR SOLIDS OF ACTINIDE HEXACYANOFERRATE: STRUCTURE AND BONDING. IOP Conference Series: Materials Science and Engineering. 2010. Pág. 012026(1)-012026(11).
MOLECULAR SOLIDS OF ACTINIDE HEXACYANOFERRATE: STRUCTURE AND BONDING. IOP Conference Series: Materials Science and Engineering. 2010. Pág. 012026(1)-012026(11).
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. Chemphyschem. 2009. Vol: 10. Pág. 1044-1052.
CHARACTERIZING PT-DERIVED ANTICANCER DRUGS FROM FIRST PRINCIPLES: THE CASE OF OXALIPLATIN IN AQUEOUS SOLUTION. Chemphyschem. 2009. Vol: 10. Pág. 1044-1052.
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. Molecular Simulation. 2009. Pág. 1007-1014.
OPPOSITE EFFECTS OF SUCCESSIVE HYDRATION SHELLS ON THE AQUA ION STRUCTURE OF METAL CATIONS. Molecular Simulation. 2009. Pág. 1007-1014.
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. The Journal of Physical Chemistry B. 2009. Vol: 113. Pág. 12343-12352.
COUPLING CP-MD SIMULATIONS AND X-RAY ABSORPTION SPECTROSCOPY: EXPLORING THE STRUCTURE OF OXALIPLATIN IN AQUEOUS SOLUTION. The Journal of Physical Chemistry B. 2009. Vol: 113. Pág. 12343-12352.
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. The Journal of Physical Chemistry B. 2009. Vol: 113. Núm: 2. Pág. 487-496.
GENERAL QUANTUM-MECHANICAL STUDY ON THE HYDROLYSIS EQUILIBRIA FOR A TETRAVALENT AQUAION: THE EXTREME CASE OF THE PO(IV) IN WATER. The Journal of Physical Chemistry B. 2009. Vol: 113. Núm: 2. Pág. 487-496.
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. Chemphyschem. 2008. Vol: 9. Núm: 2. Pág. 237-240.
AQUEOUS PD-II AND PT-II: ANIONIC HYDRATION REVEALED BY CAR-PARRINELLO SIMULATIONS. Chemphyschem. 2008. Vol: 9. Núm: 2. Pág. 237-240.
Ayala-Espinar, Regla;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Muñoz-Páez, Adela;Sánchez-Marcos, Enrique:
PO(IV) HYDRATION: A QUANTUM CHEMICAL STUDY.. The Journal of Physical Chemistry B. 2008. Vol: 112. Núm: 17. Pág. 5416-5422.
PO(IV) HYDRATION: A QUANTUM CHEMICAL STUDY.. The Journal of Physical Chemistry B. 2008. Vol: 112. Núm: 17. Pág. 5416-5422.
Corbacho-Beret, Elizabeth;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Sánchez-Marcos, Enrique;Doltsinis-,Nikos;Marx-,Dominik:
EXPLAINING ASYMMETRIC SOLVATION OF PT(II) VERSUS PD(II) IN AQUEOUS SOLUTION REVEALED BY AB INITIO MOLECULAR DYNAMICS SIMULATIONS. Journal of Chemical Theory and Computation. 2008. Vol: 4. Núm: 12. Pág. 2108-2121.
EXPLAINING ASYMMETRIC SOLVATION OF PT(II) VERSUS PD(II) IN AQUEOUS SOLUTION REVEALED BY AB INITIO MOLECULAR DYNAMICS SIMULATIONS. Journal of Chemical Theory and Computation. 2008. Vol: 4. Núm: 12. Pág. 2108-2121.
SÁNCHEZ MARCOS, ENRIQUE;Corbacho-Beret, Elizabeth;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Ayala-Espinar, Regla;Muñoz-Páez, Adela:
COUPLING MD SIMULATIONS AND X-RAY ABSORPTION SPECTROSCOPY TO STUDY IONS IN SOLUTION. COMPUTATION IN MODERN SCIENCE AND ENGINEERING. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL METHODS IN SCIENCE AND ENGINNERING 2007. 2007. Vol: 2-B. Pág. 904-908.
COUPLING MD SIMULATIONS AND X-RAY ABSORPTION SPECTROSCOPY TO STUDY IONS IN SOLUTION. COMPUTATION IN MODERN SCIENCE AND ENGINEERING. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL METHODS IN SCIENCE AND ENGINNERING 2007. 2007. Vol: 2-B. Pág. 904-908.
Carrera-Lopez, Flora Maria;Torrico-Perdomo, Francisco Miguel;Richens-,David T.;Muñoz-Páez, Adela;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Sánchez-Marcos, Enrique:
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.. The Journal of Physical Chemistry B. 2007. Vol: 111. Núm: 28. Pág. 8223-8233.
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.. The Journal of Physical Chemistry B. 2007. Vol: 111. Núm: 28. Pág. 8223-8233.
Valdez-Gonzalez-,Maximiliano;Hernandez-Cobos-,J.;Saint-Martin-,H.;Ayala-Espinar, Regla;Sánchez-Marcos, Enrique;Ortega-Blake-,I.:
LIQUID METHANOL MONTE CARLO SIMULATIONS WITH A REFINED POTENTIAL WHICH INCLUDES POLARIZABILITY, NONADDITIVITY, AND INTRAMOLECULAR RELAXATION. The Journal of Chemical Physics. 2007. Vol: 127. Núm: 22. Pág. 224507-1-224507-14.
LIQUID METHANOL MONTE CARLO SIMULATIONS WITH A REFINED POTENTIAL WHICH INCLUDES POLARIZABILITY, NONADDITIVITY, AND INTRAMOLECULAR RELAXATION. The Journal of Chemical Physics. 2007. Vol: 127. Núm: 22. Pág. 224507-1-224507-14.
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. COMPUTATION IN MODERN SCIENCE AND ENGINEERING. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL METHODS IN SCIENCE AND ENGINNERING 2007. 2007. Vol: 2-B. Pág. 909-912.
THE AQUATION OF PO(IV): A QUANTUM CHEMICAL STUDY. COMPUTATION IN MODERN SCIENCE AND ENGINEERING. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL METHODS IN SCIENCE AND ENGINNERING 2007. 2007. Vol: 2-B. Pág. 909-912.
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 SPECTROSC. Molecular Simulation. 2006. Vol: 32. Núm: 12-13. Pág. 1035-1044.
THE SOLVATION OF BROMIDE ANION IN ACETONITRILE: A STRUCTURAL STUDY BASED ON THE COMBINATION OF THEORETICAL CALCULATIONS AND X-RAY ABSORPTION SPECTROSC. Molecular Simulation. 2006. Vol: 32. Núm: 12-13. Pág. 1035-1044.
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. Theoretical Chemistry Accounts. 2006. Vol: 116. Núm: 4-5. Pág. 691-699.
ANALYSIS OF MAIN FACTORS DETERMINING THE PREDICTION OF STABILIZATION ENERGIES OF HALIDE-WATER CLUSTERS. Theoretical Chemistry Accounts. 2006. Vol: 116. Núm: 4-5. Pág. 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. Theoretical Chemistry Accounts. 2006. Vol: 115. Núm: 2-3. Pág. 196-203.
HYDRATION STRUCTURE AND DYNAMIC PROPERTIES OF THE SQUARE PLANAR PT(II) AQUAION COMPARED TO THE PD(II) CASE. Theoretical Chemistry Accounts. 2006. Vol: 115. Núm: 2-3. Pág. 196-203.
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. Journal of Synchrotron Radiation. 2006. Vol: 13. Pág. 471-476.
THE INTERPLAY OF THE 3D(9) AND 3D(10)L ELECTRONIC CONFIGURATIONS IN THE COPPER K-EDGE XANES SPECTRA OF CU(II) COMPOUNDS. Journal of Synchrotron Radiation. 2006. Vol: 13. Pág. 471-476.
Sánchez-Marcos, Enrique:
THEORETICAL CHEMISTRY OF METAL AND SINGLE IONS IN SOLUTIONS. Theoretical Chemistry Accounts. 2006. Vol: 115. Núm: 2-3. Pág. 75-76.
THEORETICAL CHEMISTRY OF METAL AND SINGLE IONS IN SOLUTIONS. Theoretical Chemistry Accounts. 2006. Vol: 115. Núm: 2-3. Pág. 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?. The Journal of Chemical Physics. 2006. Vol: 124. Núm: 6. Pág. 064509-1-064509-9.
THE HYDRATION OF CU2+: CAN THE JAHN-TELLER EFFECT BE DETECTED IN LIQUID SOLUTION?. The Journal of Chemical Physics. 2006. Vol: 124. Núm: 6. Pág. 064509-1-064509-9.
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. Physical Review B: Condensed Matter and Materials Physics. 2005. Vol: 71. Núm: 13.
AB INITIO X-RAY ABSORPTION STUDY OF COPPER K-EDGE XANES SPECTRA IN CU(II) COMPOUNDS. 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. Theoretical Chemistry Accounts. 2005. Vol: 115. Pág. 1-8.
HYDRATION STRUCTURE AND DYNAMICS PROPERTIES OF THE SQUARE PLANAR PT(II) AQUAION COMPARED TO THE PD(II) CASE. Theoretical Chemistry Accounts. 2005. Vol: 115. Pág. 1-8.
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. Theoretical Chemistry Accounts. 2004. Vol: 111. Núm: 2-6. Pág. 101-109.
A MOLECULAR DYNAMICS STUDY ON RH3+ HYDRATION: DEVELOPMENT AND APPLICATION OF A FIRST PRINCIPLES HYDRATED ION-WATER INTERACTION POTENTIAL. Theoretical Chemistry Accounts. 2004. Vol: 111. Núm: 2-6. Pág. 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 FLE. The Journal of Chemical Physics. 2004. Vol: 121. Núm: 15. Pág. 7269-7275.
STUDY OF THE STABILIZATION ENERGIES OF HALIDE-WATER CLUSTERS: AN APPLICATION OF FIRST-PRINCIPLES INTERACTION POTENTIALS BASED ON A POLARIZABLE AND FLE. The Journal of Chemical Physics. 2004. Vol: 121. Núm: 15. Pág. 7269-7275.
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. The Journal of Physical Chemistry B. 2004. Vol: 108. Núm: 40. Pág. 15851-15855.
UNDERSTANDING THE HYDRATION STRUCTURE OF SQUARE-PLANAR AQUAIONS: THE [PD(H2O)(4)](2+) CASE. The Journal of Physical Chemistry B. 2004. Vol: 108. Núm: 40. Pág. 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.. Inorganic Chemistry: including bioinorganic chemistry. 2004. Vol: 43. Núm: 21. Pág. 6674-6683.
NATURE OF METAL BINDING SITES IN CU(II) COMPLEXES WITH HISTIDINE AND RELATED N-COORDINATING LIGANDS, AS STUDIED BY EXAFS.. Inorganic Chemistry: including bioinorganic chemistry. 2004. Vol: 43. Núm: 21. Pág. 6674-6683.
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. The Journal of Chemical Physics. 2003. Vol: 119. Núm: 13. Pág. 6647-6654.
INTERPLAY OF COMPUTER SIMULATIONS AND X-RAY ABSORPTION SPECTRA IN THE STUDY OF THE BROMIDE HYDRATION STRUCTURE. The Journal of Chemical Physics. 2003. Vol: 119. Núm: 13. Pág. 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. The Journal of Chemical Physics. 2003. Vol: 119. Núm: 18. Pág. 9538-9548.
ON THE HALIDE HYDRATION STUDY: DEVELOPMENT OF FIRST-PRINCIPLES HALIDE ION-WATER INTERACTION POTENTIAL BASED ON A POLARIZABLE MODEL. The Journal of Chemical Physics. 2003. Vol: 119. Núm: 18. Pág. 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. The Journal of Physical Chemistry B. 2002. Vol: 106. Núm: 5. Pág. 1118-1123.
ANALYSIS OF THE OPPOSITE SOLVENT EFFECTS CAUSED BY DIFFERENT SOLUTE CAVITIES ON THE METAL-WATER DISTANCE OF MONOATOMIC CATION HYDRATES. The Journal of Physical Chemistry B. 2002. Vol: 106. Núm: 5. Pág. 1118-1123.
Merkling, Patrick J.;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+ . Journal of the American Chemical Society. 2002. Vol: 124. Pág. 10911-10920. 10.1021/ja025729h.
Exploring the capabilities of x-ray absorption spectroscopy for determining the structure of electrolyte solutions: Computed spectra for Cr3+ or Rh3+ . Journal of the American Chemical Society. 2002. Vol: 124. Pág. 10911-10920. 10.1021/ja025729h.
Ayala-Espinar, Regla;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Saint-Martin-,H.;Ortega-Blake-,I.;Sánchez-Marcos, Enrique:
DEVELOPMENT OF FIRST-PRINCIPLES INTERACTION MODEL POTENTIALS. AN APPLICATION TO THE STUDY OF THE BROMIDE HYDRATION. The Journal of Chemical Physics. 2002. Vol: 117. Núm: 23. Pág. 10512-10524.
DEVELOPMENT OF FIRST-PRINCIPLES INTERACTION MODEL POTENTIALS. AN APPLICATION TO THE STUDY OF THE BROMIDE HYDRATION. The Journal of Chemical Physics. 2002. Vol: 117. Núm: 23. Pág. 10512-10524.
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+ . Journal of Physics and Chemistry of Solids. 2002. Vol: 124. Núm: 36. Pág. 10911-10920.
EXPLORING THE CAPABILITIES OF X-RAY ABSORPTION SPECTROSCOPY FOR DETERMINING THE STRUCTURE OF ELECTROLYTE SOLUTIONS: COMPUTED SPECTRA FOR CR3+ OR RH3+ . Journal of Physics and Chemistry of Solids. 2002. Vol: 124. Núm: 36. Pág. 10911-10920.
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 . The Journal of Physical Chemistry B. 2001. Vol: 105. Núm: 31. Pág. 7588-7593.
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 . The Journal of Physical Chemistry B. 2001. Vol: 105. Núm: 31. Pág. 7588-7593.
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. Physical review. B, Condensed Matter. 2001. Vol: 6401. Núm: 1. Pág. art. no.-012201.
MOLECULAR-DYNAMICS-BASED INVESTIGATION OF SCATTERING PATH CONTRIBUTIONS TO THE EXAFS SPECTRUM: THE CR3+ AQUEOUS SOLUTION CASE. Physical review. B, Condensed Matter. 2001. Vol: 6401. Núm: 1. Pág. art. no.-012201.
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. Physical Review B: Condensed Matter and Materials Physics. 2001. Vol: 64. Núm: 9. Pág. 092201/1-092201/4.
COMBINATION OF XANES SPECTROSCOPY AND MOLECULAR DYNAMICS TO PROBE THE LOCAL STRUCTURE IN DISORDERED SYSTEMS. Physical Review B: Condensed Matter and Materials Physics. 2001. Vol: 64. Núm: 9. Pág. 092201/1-092201/4.
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. Chemical Physics Letters. 2000. Vol: 323. Núm: 5-6. Pág. 400-406.
UNUSUAL SPECTROSCOPIC BEHAVIOUR OF THE CARBONYL AND CARBON- CARBON DOUBLE-BOND GROUPS IN THE INFRARED SPECTRA OF SIMPLE NITROENAMINOKETONE DERIVATIVES. Chemical Physics Letters. 2000. Vol: 323. Núm: 5-6. Pág. 400-406.
Martínez-Fernández, Jose Manuel;Hernandez-Cobos-,J.;Saint-Martin-,H.;Rodríguez-Pappalardo, Rafael;Ortega-Blake-,I.;Sánchez-Marcos, Enrique:
COUPLING A POLARIZABLE WATER MODEL TO THE HYDRATED ION-WATER INTERACTION POTENTIAL: A TEST ON THE CR3+ HYDRATION. The Journal of Chemical Physics. 2000. Vol: 112. Núm: 5. Pág. 2339-2347.
COUPLING A POLARIZABLE WATER MODEL TO THE HYDRATED ION-WATER INTERACTION POTENTIAL: A TEST ON THE CR3+ HYDRATION. The Journal of Chemical Physics. 2000. Vol: 112. Núm: 5. Pág. 2339-2347.
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 CONTRIB. The Journal of Physical Chemistry B. 2000. Vol: 104. Núm: 49. Pág. 11794-11800.
X-RAY ABSORPTION SPECTROSCOPY STUDY OF THE IN-SOLUTION STRUCTURE OF NI2+, CO2+, AND AG+ SOLVATES IN ACETONITRILE INCLUDING MULTIPLE SCATTERING CONTRIB. The Journal of Physical Chemistry B. 2000. Vol: 104. Núm: 49. Pág. 11794-11800.
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. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2000. Vol: 104. Núm: 12. Pág. 2799-2807.
THEORETICAL STUDY OF THE MICROSOLVATION OF THE BROMIDE ANION IN WATER, METHANOL, AND ACETONITRILE: ION-SOLVENT VS SOLVENT- SOLVENT INTERACTIONS. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2000. Vol: 104. Núm: 12. Pág. 2799-2807.
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. Inorganic Chemistry: including bioinorganic chemistry. 2000. Vol: 39. Núm: 17. Pág. 3784-3790.
IMPORTANCE OF MULTIPLE-SCATTERING PHENOMENA IN XAS STRUCTURAL DETERMINATIONS OF [NI(CN)(4)](2-) IN CONDENSED PHASES. Inorganic Chemistry: including bioinorganic chemistry. 2000. Vol: 39. Núm: 17. Pág. 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. The Journal of Chemical Physics. 1999. Vol: 110. Núm: 3. Pág. 1669-1676.
SHAPE AND SIZE OF SIMPLE CATIONS IN AQUEOUS SOLUTIONS: A THEORETICAL REEXAMINATION OF THE HYDRATED ION VIA COMPUTER SIMULATIONS. The Journal of Chemical Physics. 1999. Vol: 110. Núm: 3. Pág. 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. Journal of Physics and Chemistry of Solids. 1999. Vol: 121. Núm: 13. Pág. 3175-3184.
FIRST-PRINCIPLES ION-WATER INTERACTION POTENTIALS FOR HIGHLY CHARGED MONATOMIC CATIONS. COMPUTER SIMULATIONS OF AL3+, MG2+, AND BE2+ IN WATER. Journal of Physics and Chemistry of Solids. 1999. Vol: 121. Núm: 13. Pág. 3175-3184.
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 HYDR. The Journal of Physical Chemistry B. 1998. Vol: 102. Núm: 17. Pág. 3272-3282.
DYNAMICS OF A HIGHLY CHARGED ION IN AQUEOUS SOLUTIONS: MD SIMULATIONS OF DILUTE CRCL3 AQUEOUS SOLUTIONS USING INTERACTION POTENTIALS BASED ON THE HYDR. The Journal of Physical Chemistry B. 1998. Vol: 102. Núm: 17. Pág. 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'". The Journal of Chemical Physics. 1998. Vol: 108. Núm: 4. Pág. 1752-1753.
RESPONSE TO "COMMENT ON 'EXAMINING THE INFLUENCE OF THE [ZN(H2O)(6)](2+) GEOMETRY CHANGE ON THE MONTE CARLO SIMULATIONS OF ZN2+ IN WATER'". The Journal of Chemical Physics. 1998. Vol: 108. Núm: 4. Pág. 1752-1753.
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. Journal of Physics and Chemistry of Solids. 1998. Vol: 120. Núm: 40. Pág. 10397-10401.
SECOND HYDRATION SHELL SINGLE SCATTERING VERSUS FIRST HYDRATION SHELL MULTIPLE SCATTERING IN M(H2O)(6)(3+) EXAFS SPECTRA. Journal of Physics and Chemistry of Solids. 1998. Vol: 120. Núm: 40. Pág. 10397-10401.
Sánchez-Marcos, Enrique;Martínez-Fernández, Jose Manuel:
A MOLECULAR DYNAMICS STUDY OF THE CR3+ HYDRATION BASED ON A FULLY FLEXIBLE HYDRATED ION MODEL. The Journal of Chemical Physics. 1998. Vol: 109. Núm: 4. Pág. 1445-1455.
A MOLECULAR DYNAMICS STUDY OF THE CR3+ HYDRATION BASED ON A FULLY FLEXIBLE HYDRATED ION MODEL. The Journal of Chemical Physics. 1998. Vol: 109. Núm: 4. Pág. 1445-1455.
Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Sánchez-Marcos, Enrique:
STUDY OF THE AG+ HYDRATION BY MEANS OF A SEMICONTINUUM QUANTUM-CHEMICAL SOLVATION MODEL. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1997. Vol: 101. Núm: 24. Pág. 4444-4448.
STUDY OF THE AG+ HYDRATION BY MEANS OF A SEMICONTINUUM QUANTUM-CHEMICAL SOLVATION MODEL. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1997. Vol: 101. Núm: 24. Pág. 4444-4448.
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. The Journal of Organic Chemistry. 1997. Vol: 62. Núm: 15. Pág. 5104-5109.
AN EXPERIMENTAL AND THEORETICAL STUDY ON THE PROTOTROPIC EQUILIBRIA OF THE FOUR CARBOLINE ISOMERS. The Journal of Organic Chemistry. 1997. Vol: 62. Núm: 15. Pág. 5104-5109.
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. Journal de Physique IV. 1997. Vol: 7. Núm: C2. Pág. 827-828.
EXAFS STUDY OF THE HYDRATION STRUCTURE OF GA3+ AQUEOUS SOLUTION. COMPARISON OF DATA FROM TWO LABORATORIES. Journal de Physique IV. 1997. Vol: 7. Núm: C2. Pág. 827-828.
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. Journal of physical chemistry (1952). 1996. Vol: 100. Núm: 28. Pág. 11748-11754.
APPLICATION OF THE HYDRATED ION CONCEPT FOR MODELING AQUEOUS SOLUTIONS CONTAINING HIGHLY CHARGED IONS: A MONTE CARLO SIMULATION OF CR3+ IN WATER USING. Journal of physical chemistry (1952). 1996. Vol: 100. Núm: 28. Pág. 11748-11754.
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. Journal of Physics and Chemistry of Solids. 1996. Vol: 118. Núm: 50. Pág. 12654-12664.
EXAFS INVESTIGATION OF INNER- AND OUTER-SPHERE CHLOROAQUO COMPLEXES OF CR3+ IN AQUEOUS SOLUTIONS. Journal of Physics and Chemistry of Solids. 1996. Vol: 118. Núm: 50. Pág. 12654-12664.
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. The Journal of Chemical Physics. 1996. Vol: 105. Pág. 5968-5970.
EXAMINING THE INFLUENCE OF THE (ZN(H2O)6)2+ GEOMETRY CHANGE ON THE MONTE CARLO SIMULATIONS OF ZN2+ IN WATER. The Journal of Chemical Physics. 1996. Vol: 105. Pág. 5968-5970.
Sánchez-Marcos, Enrique;Domene-,M. Carmen;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;Chiara-Romero, Jose-Luis;Martín-Parrondo, Ramón:
ROLE OF GEOMETRICAL RELAXATION IN SOLUTION OF SIMPLE MOLECULES EXHIBITING ANOMERIC EFFECTS. Journal of Molecular Structure: Theochem. 1996. Vol: 371. Pág. 245-256.
ROLE OF GEOMETRICAL RELAXATION IN SOLUTION OF SIMPLE MOLECULES EXHIBITING ANOMERIC EFFECTS. Journal of Molecular Structure: Theochem. 1996. Vol: 371. Pág. 245-256.
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. Physica B: Condensed Matter. 1995. Vol: 208-209. Pág. 241-242.
DESIGN OF AN EXAFS CELL FOR MEASUREMENTS OF IONIC SOLUTIONS IN A WIDE RANGE OF CONCENTRATIONS AND IN HIGHLY ACIDIC MEDIA. Physica B: Condensed Matter. 1995. Vol: 208-209. Pág. 241-242.
Muñoz-Páez, Adela;Díaz-Moreno, Sofia;Pedro J. Pérez;Martín-Zamora, María Eloísa;Martínez-Fernández, Jose Manuel;Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
EXAFS INVESTIGATION OF THE SECOND HYDRATION SHELL OF METAL CATIONS IN DILUTE AQUEOUS SOLUTIONS. Physica B: Condensed Matter. 1995. Vol: 208 & 209. Pág. 395-397.
EXAFS INVESTIGATION OF THE SECOND HYDRATION SHELL OF METAL CATIONS IN DILUTE AQUEOUS SOLUTIONS. Physica B: Condensed Matter. 1995. Vol: 208 & 209. Pág. 395-397.
Karafiloglou-,Padeleimon;Martín-Parrondo, Ramón;Rodríguez-Pappalardo, Rafael;Sánchez-Marcos, Enrique:
CALCULATION OF THE WEIGHTS OF RESONANCE STRUCTURES OF MOLECULES IN SOLUTION. Journal of physical chemistry (1952). 1995. Vol: 99. Núm: 17. Pág. 6461-6467.
CALCULATION OF THE WEIGHTS OF RESONANCE STRUCTURES OF MOLECULES IN SOLUTION. Journal of physical chemistry (1952). 1995. Vol: 99. Núm: 17. Pág. 6461-6467.
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. Journal of Physics and Chemistry of Solids. 1995. Vol: 117. Pág. 11710-11720.
DETERMINATION OF THE SECOND HYDRATION SHELL OF CR3+ AND ZN2+ IN AQUEOUS SOLUTIONS BY EXTENDED X-RAY ABSORPTION FINE STRUCTURE. Journal of Physics and Chemistry of Solids. 1995. Vol: 117. Pág. 11710-11720.
Martín-Parrondo, Ramón;Karafiloglou-,Padeleimon;SÁNCHEZ MARCOS, ENRIQUE:
NATURAL POLYELECTRON POPULATION ANALYSIS. International Journal of Quantum Chemistry. 1994. Vol: 52. Pág. 1127-1144.
NATURAL POLYELECTRON POPULATION ANALYSIS. International Journal of Quantum Chemistry. 1994. Vol: 52. Pág. 1127-1144.
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. Review of Scientific Instruments. 1994. Vol: 65. Pág. 2153-2154.
LIQUID EXAFS CELLS FOR MEASUREMENTS IN TRANSMISSION AND FLUORESCENCE MODE OF CORROSIVE SAMPLES. Review of Scientific Instruments. 1994. Vol: 65. Pág. 2153-2154.
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. Chemical Physics Letters. 1994. Vol: 225. Núm: 1-3. Pág. 202-207.
GEOMETRICAL STRUCTURE OF THE CIS-ISOMERS AND TRANSISOMERS OF 1,2-DIHALOETHYLENES AND THE ENERGIES OF THEIR CHEMICAL-EQUILIBRIUM IN SOLUTION. Chemical Physics Letters. 1994. Vol: 225. Núm: 1-3. Pág. 202-207.
Karafiloglou-,Padeleimon;Sánchez-Marcos, Enrique:
EXAMINATION OF THE HUND RULE IN CLOSED-SHELL SYSTEMS - INVESTIGATION OF SPIN CORRELATION-EFFECTS. International Journal of Quantum Chemistry. 1993. Vol: 47. Núm: 3. Pág. 191-211.
EXAMINATION OF THE HUND RULE IN CLOSED-SHELL SYSTEMS - INVESTIGATION OF SPIN CORRELATION-EFFECTS. International Journal of Quantum Chemistry. 1993. Vol: 47. Núm: 3. Pág. 191-211.
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. Journal of Physics and Chemistry of Solids. 1993. Vol: 115. Núm: 9. Pág. 3722-3730.
SOLVENT EFFECTS ON MOLECULAR GEOMETRIES AND ISOMERIZATION PROCESSES - A STUDY OF PUSH-PULL ETHYLENES IN SOLUTION. Journal of Physics and Chemistry of Solids. 1993. Vol: 115. Núm: 9. Pág. 3722-3730.
Karafiloglou-,Padeleimon;Martín-Parrondo, Ramón;SÁNCHEZ MARCOS, ENRIQUE:
PEPA: POLY-ELECTRON POPULATION ANALYSIS PROGRAM (QCPE NO. 638). QCPE Bulletin. 1993. Vol: XIII. Pág. 64-64.
PEPA: POLY-ELECTRON POPULATION ANALYSIS PROGRAM (QCPE NO. 638). QCPE Bulletin. 1993. Vol: XIII. Pág. 64-64.
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. Journal of physical chemistry (1952). 1993. Vol: 97. Núm: 17. Pág. 4500-4504.
RECOVERING THE CONCEPT OF THE HYDRATED ION FOR MODELING IONIC-SOLUTIONS - A MONTE-CARLO STUDY OF ZN-2+ IN WATER. Journal of physical chemistry (1952). 1993. Vol: 97. Núm: 17. Pág. 4500-4504.
Martín-Parrondo, Ramón;Karafiloglou-,Padeleimon;SÁNCHEZ MARCOS, ENRIQUE:
EXAMINATION OF THE HUND RULE IN CLOSED-SHELL SYSTEMS: INVESTIGATION OF SPIN CORRELATION EFFECTS. International Journal of Quantum Chemistry. 1993. Vol: 47. Pág. 191-211.
EXAMINATION OF THE HUND RULE IN CLOSED-SHELL SYSTEMS: INVESTIGATION OF SPIN CORRELATION EFFECTS. International Journal of Quantum Chemistry. 1993. Vol: 47. Pág. 191-211.
SÁNCHEZ MARCOS, ENRIQUE;Kar-,Tapas:
THREE-CENTER FOUR-ELECTRON BONDS AND THEIR INDICES. Chemical Physics Letters. 1992. Vol: 192. Pág. 14-20.
THREE-CENTER FOUR-ELECTRON BONDS AND THEIR INDICES. Chemical Physics Letters. 1992. Vol: 192. Pág. 14-20.
Muñoz-Páez, Adela;Sánchez-Marcos, Enrique:
EXPERIMENTAL EVIDENCE BY EXAFS OF THE SECOND HYDRATION SHELL IN DILUTE SOLUTIONS OF CR3+. Journal of Physics and Chemistry of Solids. 1992. Vol: 114. Núm: 17. Pág. 6931-6932.
EXPERIMENTAL EVIDENCE BY EXAFS OF THE SECOND HYDRATION SHELL IN DILUTE SOLUTIONS OF CR3+. Journal of Physics and Chemistry of Solids. 1992. Vol: 114. Núm: 17. Pág. 6931-6932.
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 C. International Journal of Quantum Chemistry. 1992. Vol: 44. Pág. 337-362.
INVESTIGATING THE POSSIBILITY OF SIMULTANEOUSLY FINDING AN ELECTRON-HOLE AND AN ELECTRON-PAIR IN A MOLECULE: DELOCALIZATION, COMPETITION OF IONIC VS C. International Journal of Quantum Chemistry. 1992. Vol: 44. Pág. 337-362.
SÁNCHEZ MARCOS, ENRIQUE;Rodríguez-Pappalardo, Rafael;Barthelat-,Jean-Claude;Gadea-,Florent Xavier:
THEORETICAL SUGGESTION FOR THE ZN2+(H2O) FORMATION. Journal of physical chemistry (1952). 1992. Vol: 96. Pág. 516-518.
THEORETICAL SUGGESTION FOR THE ZN2+(H2O) FORMATION. Journal of physical chemistry (1952). 1992. Vol: 96. Pág. 516-518.
Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE;Ruiz-Lopez-,Manuel;Rinaldi-,Daniel;Rivail-,Jean-Louis:
THEORETICAL STUDY OF SIMPLE PUSH-PULL ETHYLENES IN SOLUTION. Journal of Physical Organic Chemistry. 1991. Vol: 4. Pág. 141-148.
THEORETICAL STUDY OF SIMPLE PUSH-PULL ETHYLENES IN SOLUTION. Journal of Physical Organic Chemistry. 1991. Vol: 4. Pág. 141-148.
Rodríguez-Pappalardo, Rafael;SÁNCHEZ MARCOS, ENRIQUE:
THEORETICAL APPROACH TO THE SOLVATION OF NITROENAMINES AND THE INFLUENCE OF SOLVATION ON ISOMERIC EQUILIBRIA. Journal of the Chemical Society. Faraday Transactions. 1991. Vol: 87. Pág. 1719-1728.
THEORETICAL APPROACH TO THE SOLVATION OF NITROENAMINES AND THE INFLUENCE OF SOLVATION ON ISOMERIC EQUILIBRIA. Journal of the Chemical Society. Faraday Transactions. 1991. Vol: 87. Pág. 1719-1728.
Sánchez-Marcos, Enrique;Rodríguez-Pappalardo, Rafael;Rinaldi-,Daniel:
EFFECTS OF THE SOLVENT REACTION FIELD ON THE GEOMETRICAL STRUCTURES OF HEXAHYDRATE METALLIC CATIONS. Journal of physical chemistry (1952). 1991. Vol: 95. Pág. 8928-8932.
EFFECTS OF THE SOLVENT REACTION FIELD ON THE GEOMETRICAL STRUCTURES OF HEXAHYDRATE METALLIC CATIONS. Journal of physical chemistry (1952). 1991. Vol: 95. Pág. 8928-8932.
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. Journal of Molecular Structure: Theochem. 1990. Vol: 210. Pág. 441-446.
MNDO AND AM! ESTIMATION OF THE ELECTROSTACI , INDUCTION AND DISPERSION CONTRIBUTIONS TO THE SOLVATION ENERGY BY A CONTINUUM MODEL. Journal of Molecular Structure: Theochem. 1990. Vol: 210. Pág. 441-446.
Andreu-Fondecabe, Rafael;Sánchez-Marcos, Enrique;Cejudo-,J.A.:
IONPIT: A FULL IMPLEMENTATION OF PITZER S ION INTERACTION TREATMENT. Computers & Chemistry. 1985. Vol: 9. Núm: 3. Pág. 185-189.
IONPIT: A FULL IMPLEMENTATION OF PITZER S ION INTERACTION TREATMENT. Computers & Chemistry. 1985. Vol: 9. Núm: 3. Pág. 185-189.
Andreu-Fondecabe, Rafael;Cejudo-,J.A.;SÁNCHEZ MARCOS, ENRIQUE:
IONPIT. International Journal of Quantum Chemistry. Quantum Chemistry Symposium. 1984. Pág. 480-480.
IONPIT. International Journal of Quantum Chemistry. Quantum Chemistry Symposium. 1984. Pág. 480-480.
SÁNCHEZ MARCOS, ENRIQUE:
Axial Structure of the Pd(II) Aqua ion in Solution. Journal of the American Chemical Society. Vol: 134. Pág. 962-967. http://dx.doi.org/10.1021/ja206422w.
Axial Structure of the Pd(II) Aqua ion in Solution. Journal of the American Chemical Society. Vol: 134. Pág. 962-967. http://dx.doi.org/10.1021/ja206422w.
Tesis dirigidas o codirigidas
Pérez-Conesa, S.:
Computational Chemistry of Actinoids in Solution and Confined Media. Tesis Doctoral. 2019
Computational Chemistry of Actinoids in Solution and Confined Media. Tesis Doctoral. 2019
Caralampio , Daniel Zein:
LOOKING FOR SYNERGIES IN SOLUTION CHEMISTRY BETWEEN FIRST-PRINCIPLES INTERMOLECULAR POTENTIALS AND EXAFS AND XANES SPECTROSCOPIES. Tesis Doctoral. 2018
LOOKING FOR SYNERGIES IN SOLUTION CHEMISTRY BETWEEN FIRST-PRINCIPLES INTERMOLECULAR POTENTIALS AND EXAFS AND XANES SPECTROSCOPIES. Tesis Doctoral. 2018
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 lantáni. Tesis Doctoral. 2015
Estudio teórico de propiedades fisicoquímicas de cationes metálicos en disolución: Evolución en el grupo de los alcalinos y en la serie de los lantáni. 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
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
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
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
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
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
ESTUDIO CUÁNTICO Y ESTADÍSTICO DE DISOLUCIONES IÓNICAS. Tesis Doctoral. 1998
Martín-Parrondo, Ramón:
ANALISIS DE LA FUNCION DE ONDAS. Tesis Doctoral. 1995
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
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
ESTUDIO TEÓRICO Y ESPECTROSCÓPICO DE NITROENAMINAS. Tesis Doctoral. 1988
