Publicacións nas que colabora con Elixabete Rezabal Astigarraga (16)

2022

  1. Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2

    ChemPhysChem, Vol. 23, Núm. 5

2017

  1. The trans Effect in Palladium Phosphine Sulfonate Complexes

    Journal of Physical Chemistry A, Vol. 121, Núm. 40, pp. 7709-7716

2015

  1. Homopolymerization of ethylene by palladium phosphine sulfonate catalysts: The role of structural and environmental factors

    Organometallics, Vol. 34, Núm. 1, pp. 373-380

2014

  1. Aluminium in biological environments: A computational approach

    Computational and Structural Biotechnology Journal

  2. Mapping the affinity of aluminum(iii) for biophosphates: Interaction mode and binding affinity in 1: 1 complexes

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 37, pp. 20107-20119

2013

  1. Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 4, pp. 1148-1153

2011

  1. A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

    Journal of Inorganic Biochemistry, Vol. 105, Núm. 11, pp. 1446-1456

2010

  1. Ab initio study of microsolvated Al3+-aromatic amino acid complexes

    Journal of Physical Chemistry B, Vol. 114, Núm. 27, pp. 9017-9022

  2. Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (J. Chem. Phys. (2008) 128 (194315)

    Journal of Chemical Physics

2008

  1. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

    Journal of Chemical Physics, Vol. 128, Núm. 19

2007

  1. A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

    Journal of Inorganic Biochemistry, Vol. 101, Núm. 9 SPEC. ISS., pp. 1192-1200

  2. Assessment of approximate density functional methods for the study of the interactions of AI(III) with aromatic amino acids

    Journal of Chemical Theory and Computation, Vol. 3, Núm. 5, pp. 1830-1836

  3. Complexation of AlIII by aromatic amino acids in the gas phase

    Inorganic Chemistry, Vol. 46, Núm. 16, pp. 6413-6419

  4. Protein side chains facilitate Mg/Al exchange in model protein binding sites

    ChemPhysChem, Vol. 8, Núm. 14, pp. 2119-2124

2006

  1. A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: Thermodynamics of the complex formation and metal exchange reactions

    Journal of Inorganic Biochemistry, Vol. 100, Núm. 3, pp. 374-384

2004

  1. The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment

    International Journal of Quantum Chemistry