Directorio
JOSE MANUEL MARTINEZ FERNANDEZ
Categoría
Profesor Titular 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 - 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)
SÍNTESIS Y CARACTERIZACIÓN FISICOQUÍMICA DE NITRUROS METÁLICOS DE LOS ELEMENTOS DE LOS GRUPOS 4 A 7 CON APLICACIÓN COMO RECUBRIMIENTOS (BQU2002-04364-C02-01 - Investigador/a)
ESTUDIO DE LAS CAPAS SUPERFICIALES CRISTALINAS Y AMORFAS DE ACEROS DE NITRURACIÓN (1FD97-1188 - Investigador/a)
CLUSTER DE PCS CON ESTRUCTURA BEOWULF (UNSE-E017 - 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)
ESTUDIO DE MATERIALES MODIFICADOS SUPERFICIALMENTE MEDIANTE REFLEAFS (MAT2008-06652 - 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)
Scrutinizing the role of the counterion in the axial coordination of the Pd(II) aquaion in water (RB1210379 - 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
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
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
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
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
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
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
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
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
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:
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:
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
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:
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:
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:
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:
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
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.
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.
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.
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.
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.
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.
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.
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.
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.
Riihimaki-, Eva-Stina;Martínez-Fernández, Jose Manuel;Kloo-, Lars:
STRUCTURAL EFFECTS OF CU(II)-COORDINATION IN THE OCTAPEPTIDE REGION OF THE HUMAN PRION PROTEIN. Physical Chemistry Chemical Physics. 2008. Vol: 10. Núm: 18. Pág. 2488-2495.
STRUCTURAL EFFECTS OF CU(II)-COORDINATION IN THE OCTAPEPTIDE REGION OF THE HUMAN PRION PROTEIN. Physical Chemistry Chemical Physics. 2008. Vol: 10. Núm: 18. Pág. 2488-2495.
Martínez-Fernández, Jose Manuel;Riihimaki-, Eva-Stina;Kloo-, Lars:
MOLECULAR DYNAMICS SIMULATIONS OF CU(II) AND THE PHGGGWGQ OCTAPEPTIDE. The Journal of Physical Chemistry B. 2007. Vol: 111. Núm: 35. Pág. 10529-10537.
MOLECULAR DYNAMICS SIMULATIONS OF CU(II) AND THE PHGGGWGQ OCTAPEPTIDE. The Journal of Physical Chemistry B. 2007. Vol: 111. Núm: 35. Pág. 10529-10537.
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.
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.
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.
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.
Riihimaki-, Eva-Stina;Martínez-Fernández, Jose Manuel;Kloo-, Lars:
AN EVALUATION OF NON-PERIODIC BOUNDARY CONDITION MODELS IN MOLECULAR DYNAMICS SIMULATIONS USING PRION OCTAPEPTIDES AS PROBES. Journal of Molecular Structure: Theochem. 2006. Vol: 760. Núm: 1-3. Pág. 91-98.
AN EVALUATION OF NON-PERIODIC BOUNDARY CONDITION MODELS IN MOLECULAR DYNAMICS SIMULATIONS USING PRION OCTAPEPTIDES AS PROBES. Journal of Molecular Structure: Theochem. 2006. Vol: 760. Núm: 1-3. Pág. 91-98.
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.
Martínez-Fernández, Jose Manuel;Mennucci-,Benedetta:
HOW TO MODEL SOLVATION OF PEPTIDES? INSIGHTS FROM A QUANTUM-MECHANICAL AND MOLECULAR DYNAMICS STUDY OF N-METHYLACETAMIDE. 1. GEOMETRIES, INFRARED, AND. The Journal of Physical Chemistry B. 2005. Vol: 109. Núm: 19. Pág. 9818-9829.
HOW TO MODEL SOLVATION OF PEPTIDES? INSIGHTS FROM A QUANTUM-MECHANICAL AND MOLECULAR DYNAMICS STUDY OF N-METHYLACETAMIDE. 1. GEOMETRIES, INFRARED, AND. The Journal of Physical Chemistry B. 2005. Vol: 109. Núm: 19. Pág. 9818-9829.
Martínez-Fernández, Jose Manuel;Mennucci-,Benedetta:
HOW TO MODEL SOLVATION OF PEPTIDES? INSIGHTS FROM A QUANTUM MECHANICAL AND MOLECULAR DYNAMICS STUDY OF N-METHYLACETAMIDE. 2. N-15 AND O-17 NUCLEAR SHI. The Journal of Physical Chemistry B. 2005. Vol: 109. Núm: 19. Pág. 9830-9838.
HOW TO MODEL SOLVATION OF PEPTIDES? INSIGHTS FROM A QUANTUM MECHANICAL AND MOLECULAR DYNAMICS STUDY OF N-METHYLACETAMIDE. 2. N-15 AND O-17 NUCLEAR SHI. The Journal of Physical Chemistry B. 2005. Vol: 109. Núm: 19. Pág. 9830-9838.
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;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.
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.
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.
Floris-,Franca;Martínez-Fernández, Jose Manuel;Tomasi-,Jacopo:
PREFERENTIAL SOLVATION OF CA2+ IN AQUEOUS SOLUTIONS CONTATINING AMMONIA: A MOLECULAR DYNAMICS STUDY. The Journal of Chemical Physics. 2002. Vol: 116. Pág. 5460-5470.
PREFERENTIAL SOLVATION OF CA2+ IN AQUEOUS SOLUTIONS CONTATINING AMMONIA: A MOLECULAR DYNAMICS STUDY. The Journal of Chemical Physics. 2002. Vol: 116. Pág. 5460-5470.
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.
Floris-,Franca;Martínez-Fernández, Jose Manuel;Tomasi-,Jacopo:
EXTENDING THE POLARIZABLE CONTINUUM MODEL TO EFFECTIVE AB INITIO PAIR POTENTIALS IN MULTICOMPONENT SOLUTIONS: A TEST ON CA-WATER AND CA-AMMONIA POTENT. The Journal of Chemical Physics. 2002. Vol: 116. Núm: 13. Pág. 5448-5459.
EXTENDING THE POLARIZABLE CONTINUUM MODEL TO EFFECTIVE AB INITIO PAIR POTENTIALS IN MULTICOMPONENT SOLUTIONS: A TEST ON CA-WATER AND CA-AMMONIA POTENT. The Journal of Chemical Physics. 2002. Vol: 116. Núm: 13. Pág. 5448-5459.
Martínez-Fernández, Jose Manuel;Elmroth-,S.K.;Kloo-, Lars:
INFLUENCE OF SODIUM IONS ON THE DYNAMICS AND STRUCTURE OF SINGLE-STRANDED DNA OLIGOMERS: A MOLECULAR DYNAMICS STUDY. Journal of Physics and Chemistry of Solids. 2001. Vol: 123. Núm: 49. Pág. 12279-12289.
INFLUENCE OF SODIUM IONS ON THE DYNAMICS AND STRUCTURE OF SINGLE-STRANDED DNA OLIGOMERS: A MOLECULAR DYNAMICS STUDY. Journal of Physics and Chemistry of Solids. 2001. Vol: 123. Núm: 49. Pág. 12279-12289.
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.
Mennucci-,Benedetta;Martínez-Fernández, Jose Manuel;Tomasi-,Jacopo:
SOLVENT EFFECTS ON NUCLEAR SHIELDINGS: CONTINUUM OR DISCRETE SOLVATION MODELS TO TREAT HYDROGEN BONDS AND POLARITY EFFECTS?. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2001. Vol: 105. Núm: 30. Pág. 7287-7296.
SOLVENT EFFECTS ON NUCLEAR SHIELDINGS: CONTINUUM OR DISCRETE SOLVATION MODELS TO TREAT HYDROGEN BONDS AND POLARITY EFFECTS?. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2001. Vol: 105. Núm: 30. Pág. 7287-7296.
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.
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.
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;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.
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.
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.
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.
Díaz-Moreno, Sofia;Martínez-Fernández, Jose Manuel;Muñoz-Páez, Adela:
MOLECULAR STRUCTURE DETERMINATION BY EXAFS OF [Y(NCS)(6)](3-) UNITS IN SOLID STATE AND IN SOLUTION A COMPARISON WITH DENSITY FUNCTIONAL THEORY CALCULA. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1998. Vol: 102. Núm: 38. Pág. 7435-7441.
MOLECULAR STRUCTURE DETERMINATION BY EXAFS OF [Y(NCS)(6)](3-) UNITS IN SOLID STATE AND IN SOLUTION A COMPARISON WITH DENSITY FUNCTIONAL THEORY CALCULA. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1998. Vol: 102. Núm: 38. Pág. 7435-7441.
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.
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.
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;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;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.
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.
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
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
Riihimaki-, Eva-Stina:
A THEORETICAL INVESTIGATION OF THE OCTAPEPTIDE REGION IN THE HUMAN PRION PROTEIN. Tesis Doctoral. 2007
A THEORETICAL INVESTIGATION OF THE OCTAPEPTIDE REGION IN THE HUMAN PRION PROTEIN. Tesis Doctoral. 2007
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
