All Stories

  1. Application of the flexible and polarisable hydration ion model to study Th(IV) aqueous solutions

    Article • Molecular Physics, October 2024, Taylor & Francis

    Dr José Manuel Martínez

  2. Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view

    Article • The Journal of Chemical Physics, May 2024, American Institute of Physics

    Enrique Sanchez Marcos, Dr José Manuel Martínez

  3. Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

    Article • The Journal of Chemical Physics, February 2023, American Institute of Physics

    Dr José Manuel Martínez

  4. A Coupled EXAFS–Molecular Dynamics Study on PuO2+ and NpO2+ Hydration: The Importance of Electron Correlation in Force-Field Building

    Article • Inorganic Chemistry, May 2022, American Chemical Society (ACS)

    Dr José Manuel Martínez

  5. Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

    Article • Inorganic Chemistry, August 2021, American Chemical Society (ACS)

    Dr José Manuel Martínez

  6. Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water

    Article • Molecules, November 2020, MDPI AG

    Dr José Manuel Martínez

  7. A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases

    Article • Journal of Molecular Liquids, November 2020, Elsevier

    Dr José Manuel Martínez

  8. Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy

    Article • Molecular Physics, August 2019, Taylor & Francis

    Enrique Sanchez Marcos, Dr José Manuel Martínez

  9. A general study of actinyl hydration by molecular dynamics simulations usingab initioforce fields

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Enrique Sanchez Marcos, Dr José Manuel Martínez

  10. 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

    Article • Inorganic Chemistry, February 2019, American Chemical Society (ACS)

    Dr José Manuel Martínez

  11. Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study

    Article • Inorganic Chemistry, April 2018, American Chemical Society (ACS)

    Dr José Manuel Martínez

  12. Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Dr José Manuel Martínez

  13. Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential

    Article • The Journal of Physical Chemistry C, November 2017, American Chemical Society (ACS)

    Dr José Manuel Martínez

  14. Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration

    Article • Theoretical Chemistry Accounts, March 2017, Springer Science + Business Media

    Dr José Manuel Martínez

  15. The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr José Manuel Martínez

  16. A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

    Article • The Journal of Chemical Physics, December 2016, American Institute of Physics

    Dr José Manuel Martínez

  17. Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates

    Article • The Journal of Physical Chemistry Letters, October 2016, American Chemical Society (ACS)

    Dr José Manuel Martínez

  18. Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water

    Article • The Journal of Chemical Physics, July 2015, American Institute of Physics

    Dr José Manuel Martínez

  19. Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, March 2015, American Chemical Society (ACS)

    Dr José Manuel Martínez

  20. Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute–Solvent Polarization

    Article • Journal of Chemical Theory and Computation, September 2013, American Chemical Society (ACS)

    Dr José Manuel Martínez

  21. Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water

    Article • The Journal of Physical Chemistry B, December 2012, American Chemical Society (ACS)

    Dr José Manuel Martínez

  22. Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Dr José Manuel Martínez

  23. An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water

    Article • The Journal of Physical Chemistry B, October 2010, American Chemical Society (ACS)

    Dr José Manuel Martínez

  24. Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes

    Article • Theoretical Chemistry Accounts, October 2010, Springer Science + Business Media

    Dr José Manuel Martínez

  25. General Quantum-Mechanical Study on the Hydrolysis Equilibria for a Tetravalent Aquaion: The Extreme Case of the Po(IV) in Water

    Article • The Journal of Physical Chemistry B, December 2008, American Chemical Society (ACS)

    Dr José Manuel Martínez

  26. Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, November 2008, American Chemical Society (ACS)

    Dr José Manuel Martínez

  27. Po(IV) Hydration:  A Quantum Chemical Study

    Article • The Journal of Physical Chemistry B, April 2008, American Chemical Society (ACS)

    Dr José Manuel Martínez

  28. Molecular Dynamics Simulations of Cu(II) and the PHGGGWGQ Octapeptide

    Article • The Journal of Physical Chemistry B, August 2007, American Chemical Society (ACS)

    Dr José Manuel Martínez

  29. 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

    Article • The Journal of Physical Chemistry B, June 2007, American Chemical Society (ACS)

    Dr José Manuel Martínez

  30. Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

    Article • January 2007, American Institute of Physics

    Dr José Manuel Martínez

  31. The Aquation of Po(IV): A Quantum Chemical Study.

    Article • January 2007, American Institute of Physics

    Dr José Manuel Martínez

  32. The solvation of bromide anion in acetonitrile: a structural study based on the combination of theoretical calculations and X-ray absorption spectroscopy

    Article • Molecular Simulation, October 2006, Taylor & Francis

    Dr José Manuel Martínez

  33. Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-water Clusters

    Article • Theoretical Chemistry Accounts, February 2006, Springer Science + Business Media

    Dr José Manuel Martínez

  34. An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probes

    Article • Journal of Molecular Structure THEOCHEM, February 2006, Elsevier

    Dr José Manuel Martínez

  35. Hydration Structure and Dynamic Properties of the Square Planar Pt(II) Aquaion Compared to the Pd(II) Case

    Article • Theoretical Chemistry Accounts, December 2005, Springer Science + Business Media

    Dr José Manuel Martínez

  36. How to Model Solvation of Peptides? Insights from a Quantum Mechanical and Molecular Dynamics Study ofN-Methylacetamide. 2.15N and17O Nuclear Shielding in Water and in Acetone

    Article • The Journal of Physical Chemistry B, April 2005, American Chemical Society (ACS)

    Dr José Manuel Martínez

  37. 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

    Article • The Journal of Physical Chemistry B, April 2005, American Chemical Society (ACS)

    Dr José Manuel Martínez

  38. Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

    Article • The Journal of Chemical Physics, October 2004, American Institute of Physics

    Dr José Manuel Martínez

  39. Understanding the Hydration Structure of Square-Planar Aquaions:  The [Pd(H2O)4]2+ Case

    Article • The Journal of Physical Chemistry B, July 2004, American Chemical Society (ACS)

    Dr José Manuel Martínez

  40. A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential

    Article • Theoretical Chemistry Accounts, November 2003, Springer Science + Business Media

    Dr José Manuel Martínez

  41. On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Dr José Manuel Martínez

  42. Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

    Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

    Dr José Manuel Martínez

  43. Development of first-principles interaction model potentials. An application to the study of the bromide hydration

    Article • The Journal of Chemical Physics, December 2002, American Institute of Physics

    Dr José Manuel Martínez

  44. Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium–water and calcium–ammonia potentials

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Dr José Manuel Martínez

  45. Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Dr José Manuel Martínez

  46. Analysis of the Opposite Solvent Effects Caused by Different Solute Cavities on the Metal−Water Distance of Monoatomic Cation Hydrates

    Article • The Journal of Physical Chemistry B, January 2002, American Chemical Society (ACS)

    Dr José Manuel Martínez

  47. Influence of Sodium Ions on the Dynamics and Structure of Single-Stranded DNA Oligomers:  A Molecular Dynamics Study

    Article • Journal of the American Chemical Society, November 2001, American Chemical Society (ACS)

    Dr José Manuel Martínez

  48. Solvent Effects on Nuclear Shieldings:  Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

    Article • The Journal of Physical Chemistry A, July 2001, American Chemical Society (ACS)

    Dr José Manuel Martínez

  49. Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: TheCr

    Article • Physical Review B, June 2001, American Physical Society (APS)

    Dr José Manuel Martínez

  50. Theoretical Study of the Microsolvation of the Bromide Anion in Water, Methanol, and Acetonitrile:  Ion−Solvent vs Solvent−Solvent Interactions

    Article • The Journal of Physical Chemistry A, March 2000, American Chemical Society (ACS)

    Dr José Manuel Martínez

  51. Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration

    Article • The Journal of Chemical Physics, February 2000, American Institute of Physics

    Dr José Manuel Martínez

  52. First-Principles Ion−Water Interaction Potentials for Highly Charged Monatomic Cations. Computer Simulations of Al3+, Mg2+, and Be2+in Water

    Article • Journal of the American Chemical Society, March 1999, American Chemical Society (ACS)

    Dr José Manuel Martínez

  53. Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations

    Article • The Journal of Chemical Physics, January 1999, American Institute of Physics

    Dr José Manuel Martínez

  54. Second Hydration Shell Single Scattering versus First Hydration Shell Multiple Scattering in M(H2O)63+ EXAFS Spectra

    Article • Journal of the American Chemical Society, September 1998, American Chemical Society (ACS)

    Dr José Manuel Martínez

  55. Molecular Structure Determination by EXAFS of [Y(NCS)6]3- Units in Solid State and in Solution. A Comparison with Density Functional Theory Calculations

    Article • The Journal of Physical Chemistry A, August 1998, American Chemical Society (ACS)

    Dr José Manuel Martínez

  56. A molecular dynamics study of the Cr3+ hydration based on a fully flexible hydrated ion model

    Article • The Journal of Chemical Physics, July 1998, American Institute of Physics

    Dr José Manuel Martínez

  57. 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

    Article • The Journal of Physical Chemistry B, April 1998, American Chemical Society (ACS)

    Dr José Manuel Martínez

  58. Response to “Comment on ‘Examining the influence of the [Zn(H2O)6]2+ geometry change on the Monte Carlo simulations of Zn2+ in water’ ” [J. Chem. Phys. 108, 1750 (1998)]

    Article • The Journal of Chemical Physics, January 1998, American Institute of Physics

    Dr José Manuel Martínez

  59. Study of the Ag+ Hydration by Means of a Semicontinuum Quantum-Chemical Solvation Model

    Article • The Journal of Physical Chemistry A, June 1997, American Chemical Society (ACS)

    Dr José Manuel Martínez

  60. EXAFS Study of the Hydration Structure of Ga Aqueous Solution. Comparison of Data from two Laboratories

    Article • Le Journal de Physique Colloques, April 1997, EDP Sciences

    Dr José Manuel Martínez

  61. Role of geometrical relaxation in solution of simple molecules exhibiting anomeric effects

    Article • Journal of Molecular Structure THEOCHEM, November 1996, Elsevier

    Dr Jose Luis Chiara, Dr José Manuel Martínez

  62. Examining the influence of the [Zn(H2O)6]2+ geometry change on the Monte Carlo simulations of Zn2+ in water

    Article • The Journal of Chemical Physics, October 1996, American Institute of Physics

    Dr José Manuel Martínez

  63. 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

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Dr José Manuel Martínez

  64. EXAFS Investigation of Inner- and Outer-Sphere Chloroaquo Complexes of Cr3+ in Aqueous Solutions

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Dr José Manuel Martínez

  65. EXAFS investigation of the second hydration shell of metal cations in dilute aqueous solutions

    Article • Physica B Condensed Matter, March 1995, Elsevier

    Professor Pedro J. Perez, Dr José Manuel Martínez

  66. Design of an EXAFS cell for measurements of ionic solutions in a wide range of concentrations and in highly acidic media

    Article • Physica B Condensed Matter, March 1995, Elsevier

    Dr José Manuel Martínez

  67. Geometrical structure of the cis- and trans-isomers of 1,2-dihaloethylenes and the energetics of their chemical equilibrium in solution

    Article • Chemical Physics Letters, July 1994, Elsevier

    Dr José Manuel Martínez

  68. Liquid EXAFS cells for measurements in transmission and fluorescence mode of corrosive samples

    Article • Review of Scientific Instruments, June 1994, American Institute of Physics

    Dr José Manuel Martínez