Directorio
RAFAEL RODRIGUEZ PAPPALARDO
Categoría
Profesor Titular de Universidad
Contacto
Correo electrónico
Departamento
Área
Química Física
Docencia
Asignaturas que imparte
Investigación
Grupo de investigación
FISICOQUIMICA DE MEDIOS CONDENSADOS (FISICOQUIMICA DE MEDIOS CONDEN)
Proyectos y contratos de investigación
COMBINACIÓN DE POTENCIALES DE INTERACCIÓN CUÁNTICOS CON SIMULACIONES ESTADÍSTICAS CLÁSICAS PARA DESCRIBIR PROPIEDADES FISICOQUÍMICAS DE MEDIOS CONDENS (BQU2002-02217 - Investigador/a)
ESTUDIO COMBINADO POR MÉTODOS CUÁNTICOS/ESTADÍSTICOS Y ESPECTROSCOPIA DE ABSORCIÓN DE RAYOS X: DETERMINACIÓN Y ANÁLISIS DE PROPIEDADES FISICOQUÍMICAS (PB98-1153 - Investigador/a)
ESTUDIO COMBINADO TEÓRICO-EXPERIMENTAL DE PROPIEDADES ESTRUCTURALES Y DINÁMICAS DE CATIONES RADIOACTIVOS EN MEDIOS ACUOSOS (XI CONCURSO NACIONAL - Investigador/a)
PROPIEDADES ESTRUCTURALES Y TERMODINÁMICAS ACUOSAS DE SALES CONTENIENDO CATIONES DE ALTA CARGA BAJO CONDICIONES HIDROTÉRMICAS. UN ESTUDIO DE DINÁMICA (HB1999-0122 - Investigador/a)
IMPROVING A GENERAL-PURPOSE MOLECULAR DYNAMICS PROGRAM AND TESTING IT ON IONIC SOLUTIONS (CRG.CRG.973100 - Investigador/a)
ORGANIZACIÓN DEL CONGRESO INTERNACIONAL ESPA2002 (BQU-2001-4631 - Investigador/a)
CLUSTER DE PCS CON ESTRUCTURA BEOWULF (UNSE-E017 - Investigador/a)
DISEÑO Y APLICACIONES DE NUEVOS CATALIZADORES BASADOS EN HIDRAZONAS Y CARBENOS N-DIALQUILAMINO HETEROCÍCLICOS QUIRALES. (EXC/2005/FQM-658 - Investigador/a)
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 - Investigador/a)
MODELIZACIÓN POR MÉTODOS CUÁNTICOS Y ESTADÍSTICOS DE PROPIEDADES FISICOQUÍMICAS DE CATIONES RADIOACTIVOS EN DISOLUCIÓN Y EN MEDIOS CONFINAD (P06-FQM-01484 - Investigador/a)
ACCIÓN INTEGRADA HISPANO-AUSTRIACA (HU2007-0004 - Investigador/a)
ESTUDIO TEÓRICO DE PROPIEDADES FISICOQUÍMICAS DE DISOLUCIONES CONTENIENDO LONES METÁLICOS: SOLVATACIÓN, COMPLEJACIÓN, DINÁMINA Y REACTIVIDAD (CTQ2008-05277 - Investigador/a)
Descripción Molecular de Disoluciones Conteniendo Iones Metálicos: de la Hidratación a la Complejación en Cationes Radioactivos y Fármacos Antitumoral (CTQ2011-25932 - Investigador/a)
Combinando Técnicas Cuánticas y Estadísticas con Métodos Espectroscópicos y de Difracción para Estudiar la Química en Disolución de Cationes Radioacti (P11-FQM-7607 - Investigador/a)
Combinando Técnicas Cuánticas y Estadísticas con Métodos Espectroscópicos y de Difracción para Estudiar la Química en Disoluciónn de Cationes Radioact (P11-FQM-7607 - Investigador/a)
Capítulos en Libros
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
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
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
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
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;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
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
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
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
Marqués-López, María Eugenia;Martín-Zamora, María Eloísa;Díez-Martín, Elena;Muñoz-Calle, Jesus Manuel;Rodríguez-Pappalardo, Rafael;Fernández-Fernández, Rosario;Lassaletta-Simon, Jose Mª:
ESTUDIO DEL TRANSCURSO ESTEREOQUÍMICO DE LA SÍNTESIS DE BETA-LACTAMAS POR CICLOADICIÓN [2+2] ENTRE N,N-DIALQUILHIDRAZONAS Y ALFA-AMINOCETENAS. Poster en Congreso. REUNIÓN BIENAL DE LA REAL SOCIEDAD ESPAÑOLA DE QUÍMICA (31.2007.TOLEDO, ESPAÑA). TOLEDO, ESPAÑA. 2007
ESTUDIO DEL TRANSCURSO ESTEREOQUÍMICO DE LA SÍNTESIS DE BETA-LACTAMAS POR CICLOADICIÓN [2+2] ENTRE N,N-DIALQUILHIDRAZONAS Y ALFA-AMINOCETENAS. Poster en Congreso. REUNIÓN BIENAL DE LA REAL SOCIEDAD ESPAÑOLA DE QUÍMICA (31.2007.TOLEDO, ESPAÑA). TOLEDO, ESPAÑA. 2007
Rodríguez-Pappalardo, Rafael;Muñoz-Calle, Jesus Manuel;Martín-Zamora, María Eloísa;Lassaletta-Simon, Jose Mª;Fernández-Fernández, Rosario:
THEORETICAL STUDY OF STRUCTURE AND REACTIVITY OF N,N-DIALKYLHYDRAZONES. Poster en Congreso. ESPA 2006: ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
THEORETICAL STUDY OF STRUCTURE AND REACTIVITY OF N,N-DIALKYLHYDRAZONES. Poster en Congreso. 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
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;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:
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:
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:
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:
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:
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:
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:
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
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:
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:
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:
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:
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
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
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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;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;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.
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.
Ros-Lao, Abel;Díez-Martín, Elena;Marqués-López, María Eugenia;Martín-Zamora, María Eloísa;Vázquez-Cabello, Juan;Iglesias-Sigüenza, Francisco Javier;Rodríguez-Pappalardo, Rafael;Alvarez-Gonzalez, Eleuterio;Lassaletta-Simon, Jose Mª;Fernández-Fernández, Rosario:
EXPERIMENTAL AND THEORETICAL STUDIES ON THE ASYMMETRIC CYANOSILYLATION OF C2-SYMMETRIC HYDRAZONES. Tetrahedron: Asymmetry. 2008. Vol: 19. Núm: 8. Pág. 998-1004.
EXPERIMENTAL AND THEORETICAL STUDIES ON THE ASYMMETRIC CYANOSILYLATION OF C2-SYMMETRIC HYDRAZONES. Tetrahedron: Asymmetry. 2008. Vol: 19. Núm: 8. Pág. 998-1004.
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.
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.
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;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.
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.
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.
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.
Martín-Zamora, María Eloísa;Ferrete-Recio, Ana Maria;Llera-Fernandez, Jose Manuel;Muñoz-Calle, Jesus Manuel;Rodríguez-Pappalardo, Rafael;Fernández-Fernández, Rosario;Lassaletta-Simon, Jose Mª:
STUDIES ON STEREOSELECTIVE [2+2] CYCLOADDITIONS BETWEEN N,N-DIALKYLHYDRAZONES AND KETENES.. Chemistry: A European Journal. 2004. Vol: 10. Núm: 23. Pág. 6111-6129.
STUDIES ON STEREOSELECTIVE [2+2] CYCLOADDITIONS BETWEEN N,N-DIALKYLHYDRAZONES AND KETENES.. Chemistry: A European Journal. 2004. Vol: 10. Núm: 23. Pág. 6111-6129.
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.
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.
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.
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;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.
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.
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.
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.
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.
Enders-,Dieter;Díez-Martín, Elena;Fernández-Fernández, Rosario;Martín-Zamora, María Eloísa;Muñoz-Calle, Jesus Manuel;Rodríguez-Pappalardo, Rafael;Lassaletta-Simon, Jose Mª:
ELECTROPHILIC AND NUCLEOPHILIC REACTIVITIES OF THE AZOMETHINE CARBON OF SAMP-HYDRAZONES: STEREOSELECTIVE SYNTHESIS OF GAMMA- AMINO KETONE DERIVATIVES. The Journal of Organic Chemistry. 1999. Vol: 64. Núm: 17. Pág. 6329-6336.
ELECTROPHILIC AND NUCLEOPHILIC REACTIVITIES OF THE AZOMETHINE CARBON OF SAMP-HYDRAZONES: STEREOSELECTIVE SYNTHESIS OF GAMMA- AMINO KETONE DERIVATIVES. The Journal of Organic Chemistry. 1999. Vol: 64. Núm: 17. Pág. 6329-6336.
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.
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.
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;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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Tesis dirigidas o codirigidas
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
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
Muñoz-Calle, Jesus Manuel:
ESTUDIO TEÓRICO DE LA ESTRUCTURA Y LA REACTIVIDAD DE N,N-DIALQUILHIDRAZONAS. Tesis Doctoral. 2006
ESTUDIO TEÓRICO DE LA ESTRUCTURA Y LA REACTIVIDAD DE N,N-DIALQUILHIDRAZONAS. Tesis Doctoral. 2006
Martínez-Fernández, Jose Manuel:
ESTUDIO CUÁNTICO Y ESTADÍSTICO DE DISOLUCIONES IÓNICAS. Tesis Doctoral. 1998
ESTUDIO CUÁNTICO Y ESTADÍSTICO DE DISOLUCIONES IÓNICAS. Tesis Doctoral. 1998
