Rafael Rodríguez Pappalardo

Profesor Titular de Universidad
rafapa@us.es
Área de conocimiento: Química Física
Departamento: Química Física
Grupo: FISICOQUIMICA DE MEDIOS CONDENSADOS (FQM-282)
Prog. doctorado: Programa de Doctorado en Química Teórica y Modelización Computacional(2011)
Tipo Año Título Fuente
Artículo2021 Hydration of heavy alkaline-earth cations studied by molecular dynamics simulations and X-ray absorption spectroscopy. INORGANIC CHEMISTRY
Artículo2020 A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases JOURNAL OF MOLECULAR LIQUIDS
Artículo2020 Combining EXAFS and computer simulations to refine the structural description of actinyls in water MOLECULES
Artículo2019 A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields JOURNAL OF CHEMICAL PHYSICS
Artículo2019 Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations INORGANIC CHEMISTRY
Artículo2019 Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy MOLECULAR PHYSICS
Artículo2018 Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2018 Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study INORGANIC CHEMISTRY
Artículo2017 Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration THEORETICAL CHEMISTRY ACCOUNTS
Artículo2017 The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2016 A hydrated ion model of [UO2](2+) in water: Structure, dynamics, and spectroscopy from classical molecular dynamics JOURNAL OF CHEMICAL PHYSICS
Artículo2016 Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Artículo2015 Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Artículo2014 Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+ JOURNAL OF CHEMICAL PHYSICS
Artículo2013 Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute-Solvent Polarization JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Artículo2012 Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2011 Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes THEORETICAL CHEMISTRY ACCOUNTS
Artículo2010 An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water JOURNAL OF PHYSICAL CHEMISTRY B
Ponencia2010 Molecular solids of actinide hexacyanoferrate: Structure and bonding IOP Conference Series-Materials Science and Engineering
Artículo2010 Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: The Californium(III) Case ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo2009 Characterizing Pt-Derived Anticancer Drugs from First Principles: The Case of Oxaliplatin in Aqueous Solution CHEMPHYSCHEM
Artículo2009 General Quantum-Mechanical Study on the Hydrolysis Equilibria for a Tetravalent Aquaion: The Extreme Case of the Po(IV) in Water JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2009 Opposite effects of successive hydration shells on the aqua ion structure of metal cations MOLECULAR SIMULATION
Artículo2008 Aqueous Pd-II and Pt-II: Anionic hydration revealed by Car-Parrinello simulations CHEMPHYSCHEM
Artículo2008 Experimental and theoretical studies on the asymmetric cyanosilylation of C-2-symmetric hydrazones TETRAHEDRON-ASYMMETRY
Artículo2008 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
Artículo2008 Po(IV) hydration: A quantum chemical study JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2007 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 JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2007 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
Ponencia2007 The aquation of Po(IV): A quantum chemical study COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B
Artículo2006 Analysis of main factors determining the prediction of stabilization energies of halide-water clusters THEORETICAL CHEMISTRY ACCOUNTS
Artículo2006 Hydration structure and dynamic properties of the square planar Pt(II) aquaion compared to the Pd(II) case THEORETICAL CHEMISTRY ACCOUNTS
Artículo2006 The solvation of bromide anion in acetonitrile: a structural study based on the combination of theoretical calculations and X-ray absorption spectroscopy MOLECULAR SIMULATION
Artículo2004 A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion-water interaction potential THEORETICAL CHEMISTRY ACCOUNTS
Revisión2004 Studies on stereoselective [2+2] cycloadditions between N,N-dialkylhydrazones and ketenes CHEMISTRY-A EUROPEAN JOURNAL
Artículo2004 Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model JOURNAL OF CHEMICAL PHYSICS
Artículo2004 Understanding the hydration structure of square-planar aquaions: The [Pd(H2O)(4)](2+) case JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2003 Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure JOURNAL OF CHEMICAL PHYSICS
Artículo2003 On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model JOURNAL OF CHEMICAL PHYSICS
Artículo2002 Analysis of the opposite solvent effects caused by different solute cavities on the metal-water distance of monoatomic cation hydrates JOURNAL OF PHYSICAL CHEMISTRY B
Revisión2002 Development of first-principles interaction model potentials. An application to the study of the bromide hydration JOURNAL OF CHEMICAL PHYSICS
Artículo2001 Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems PHYSICAL REVIEW B
Artículo2001 Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3+ aqueous solution case PHYSICAL REVIEW B
Artículo2000 Coupling a polarizable water model to the hydrated ion-water interaction potential: A test on the Cr3+ hydration JOURNAL OF CHEMICAL PHYSICS
Artículo2000 Theoretical study of the microsolvation of the bromide anion in water, methanol, and acetonitrile: Ion-solvent vs solvent-solvent interactions JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2000 Unusual spectroscopic behaviour of the carbonyl and carbon-carbon double-bond groups in the infrared spectra of simple nitroenaminoketone derivatives CHEMICAL PHYSICS LETTERS
Artículo1999 Electrophilic and nucleophilic reactivities of the azomethine carbon of SAMP-hydrazones: Stereoselective synthesis of gamma-amino ketone derivatives JOURNAL OF ORGANIC CHEMISTRY
Artículo1999 First-principles ion-water interaction potentials for highly charged monatomic cations. Computer simulations of Al3+, Mg2+, and Be2+ in water JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1999 Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations JOURNAL OF CHEMICAL PHYSICS
Artículo1998 A molecular dynamics study of the Cr3+ hydration based on a fully flexible hydrated ion model JOURNAL OF CHEMICAL PHYSICS
Artículo1998 Dynamics of a highly charged ion in aqueous solutions: MD simulations of dilute CrCl3 aqueous solutions using interaction potentials based on the hydrated ion concept JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1998 Second hydration shell single scattering versus first hydration shell multiple scattering in M(H2O)(6)(3+) EXAFS spectra JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1997 An experimental and theoretical study on the prototropic equilibria of the four carboline isomers JOURNAL OF ORGANIC CHEMISTRY
Artículo1997 EXAFS study of the hydration structure of Ga3+ aqueous solution. Comparison of data from two laboratories JOURNAL DE PHYSIQUE IV
Artículo1997 Study of the Ag+ hydration by means of a semicontinuum quantum-chemical solvation model JOURNAL OF PHYSICAL CHEMISTRY A
Artículo1996 Application of the hydrated ion concept for modeling aqueous solutions containing highly charged ions: A Monte Carlo simulation of Cr3+ in water using an ab initio intermolecular potential Journal of physical chemistry
Artículo1996 EXAFS investigation of inner- and outer-sphere chloroaquo complexes of Cr3+ in aqueous solutions JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1996 Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in water JOURNAL OF CHEMICAL PHYSICS
Artículo1996 Role of geometrical relaxation in solution of simple molecules exhibiting anomeric effects JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1995 An ab-initio mc-scf study of the solvent effects in polar and nonpolar [2+2]-cycloadditions JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1995 Calculation of the weights of resonance structures of molecules in solution Journal of physical chemistry
Artículo1995 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
Artículo1995 EXAFS investigation of the 2nd hydration shell of metal-cations in dilute aqueous-solutions Physica. B, Condensed Matter
Artículo1994 Geometrical structure of the cis-isomers and transisomers of 1,2-dihaloethylenes and the energies of their chemical-equilibrium in solution CHEMICAL PHYSICS LETTERS
Artículo1993 An MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene Journal of the Chemical Society Perkin Transactions 2
Artículo1993 Calculation of solvatochromic shifts using mc-scf theory - the n-pi-asterisk transition of acetone CHEMICAL PHYSICS LETTERS
Artículo1993 Recovering the concept of the hydrated ion for modeling ionic solutions: A Monte Carlo study of Zn2+ in water Journal of physical chemistry
Artículo1993 Solvent effects on molecular geometries and isomerization processes - A study of push-pull ethylenes in solution JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Letter1992 Theoretical suggestion for the Zn2+(H2O) formation Journal of physical chemistry
Artículo1991 AM1 study of a beta-carboline set. Part III: Substituent effects Journal of the Chemical Society Perkin Transactions 2
Artículo1991 Effects of the solvent reaction field on the geometrical structures of hexahydrate metallic cations Journal of physical chemistry
Artículo1991 Theoretical approach to the solvation of nitroenamines and the influence of solvation on isomeric equilibria JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
Artículo1991 Theoretical-study of simple push-pull ethylenes in solution Journal of Physical Organic Chemistry
Artículo1990 AM1 study of a beta-carboline set .2. Pyrrole-n deprotonated species Journal of the Chemical Society. Perkin transactions. II
Artículo1990 AM1 study of a beta-carboline set: Structural-properties and potential reactivity Journal of the Chemical Society. Perkin transactions. II
Artículo1990 Mndo and am1 estimation of the electrostaci , induction and dispersion contributions to the solvation energy by a continuum model JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1989 Theoretical estimation of rotational barriers around the double-bond of push-pull ethylenes in solution Journal of Chemical Research

Proyectos de Investigación

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/01/2019 31/12/2022 Investigador/a Modelización Computacional de Iones Radioactivos en Disolución y en Medios Confinados (PGC2018-099366-B-I00) Ministerio de Ciencia, Innovación y Universidades (Nacional)
13/04/2007 12/04/2010 Investigador/a Modelización por Métodos Cuánticos y Estadísticos de Propiedades Fisicoquímicas de Cationes Radioactivos en Disolución y en Medios Confinadoz (P06-FQM-01484) Junta de Andalucía (Plan Andaluz de Investigación) (Autonómico)
01/03/2006 28/02/2009 Investigador/a Diseño y aplicaciones de nuevos catalizadores basados en hidrazonas y carbenos N-dialquilamino heterocíclicos quirales. (EXC/2005/FQM-658) Junta de Andalucía (Plan Andaluz de Investigación) (Autonómico)
26/03/2013 31/03/2018 Investigador/a Combinando Técnicas Cuánticas y Estadísticas con Métodos Espectroscópicos y de Difracción para Estudiar la Química en Disolución de Cationes Radioactivos y Complejos Metálicos Antitumorales (P11-FQM-7607) Junta de Andalucía - Consejería de Innovación, Ciencia y Empresas (Autonómico)
31/12/2005 31/12/2008 Investigador/a Extensión y aplicaciones de la metodología cuántico-estadística basada en el modelo de ion hidratado a la química en disolución de sistemas conteniendo iones metálicos pesados (CTQ2005-03657) Ministerio de Educación y Ciencia (Nacional)
01/01/2012 31/12/2015 Investigador/a Descripción Molecular de Disoluciones Conteniendo Iones Metálicos: de la Hidratación a la Complejación en Cationes Radioactivos y Fármacos Antitumorales (CTQ2011-25932) Ministerio de Ciencia e Innovación (Nacional)
01/02/2020 30/04/2022 Investigador/a Métodos Teóricos para Describir Cationes Radioactivos en Medios Condensados: Una Aproximación Atomística para Comprender la Especiación de Radionucleidos tras el Accidente de Fukushima. (US-1264472) Junta de Andalucía (Consejería de Economía y Conocimiento) (Autonómico)
01/11/2002 30/04/2006 Investigador/a Combinación de potenciales de interacción cuánticos con simulaciones estadísticas clásicas para describir propiedades fisicoquímicas de medios condensados conteniendo lones metálicos pesados (BQU2002-02217) Ministerio de Ciencia y Tecnología (Nacional)
01/01/2009 31/12/2011 Investigador/a Estudio teórico de propiedades fisicoquímicas de disoluciones conteniendo lones metálicos: solvatación, complejación, dinámina y reactividad (CTQ2008-05277) Ministerio de Educación y Ciencia (Nacional)

Ayudas

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/01/2008 31/12/2010 Investigador/a Physico-chemical properties of metal ions in solution (HU2007-0004) Ministerio de Educación y Ciencia (Nacional)