José Manuel Martínez Fernández

Profesor Titular de Universidad
josema@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 Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential JOURNAL OF PHYSICAL CHEMISTRY C
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
Artículo2015 Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water 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
Artículo2011 Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine JOURNAL OF CHEMICAL PHYSICS
Artículo2010 An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water JOURNAL OF PHYSICAL CHEMISTRY B
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
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
Artículo2008 Structural effects of Cu(II)-coordination in the octapeptide region of the human prion protein PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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
Artículo2007 Molecular dynamics Simulations of Cu(II) and the PHGGGWGQ octapeptide JOURNAL OF PHYSICAL CHEMISTRY B
Ponencia2007 The aquation of Po(IV): A quantum chemical study COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B
Artículo2006 An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probes JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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
Artículo2005 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 shielding in water and in acetone JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2005 How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2004 A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion-water interaction potential THEORETICAL CHEMISTRY ACCOUNTS
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
Artículo2002 Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials JOURNAL OF CHEMICAL PHYSICS
Artículo2002 Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study JOURNAL OF CHEMICAL PHYSICS
Artículo2001 Influence of sodium ions on the dynamics and structure of single-stranded DNA oligomers: A molecular dynamics study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2001 Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3+ aqueous solution case PHYSICAL REVIEW B
Artículo2001 Solvent effects on nuclear shieldings: Continuum or discrete solvation models to treat hydrogen bond and polarity effects? JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2000 Coupling a polarizable water model to the hydrated ion-water interaction potential: A test on the Cr3+ hydration JOURNAL OF CHEMICAL PHYSICS
Ponencia2000 Estudio estadístico de disoluciones acuosas conteniendo iones metálicos de alta carga Coloides e interfases : estado líquido
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
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 Molecular structure determination by EXAFS of [Y(NCS)(6)](3-) units in solid state and in solution. A comparison with density functional theory calculations JOURNAL OF PHYSICAL CHEMISTRY A
Letter1998 Response to "Comment on 'Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in water'" JOURNAL OF CHEMICAL PHYSICS
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 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 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
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
Nota1994 Liquid exafs cells for measurements in transmission and fluorescence mode of corrosive samples REVIEW OF SCIENTIFIC INSTRUMENTS

Proyectos de Investigación

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
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)
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)
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)
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)
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)
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)
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)
01/01/2009 31/12/2011 Investigador/a Estudio de materiales modificados superficialmente mediante ReflEAFS (MAT2008-06652) Ministerio de Educación y Ciencia (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 31/10/2006 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) Ministerio de Ciencia y Tecnología (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)