Publicaciones en colaboración con investigadores/as de Universidad del País Vasco/Euskal Herriko Unibertsitatea (27)

2023

  1. One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis**

    ChemPhysChem, Vol. 24, Núm. 15

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

  2. Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 9, pp. 5323-5329

2021

  1. Computational approach to (ZnS)i nanoclusters in ionic liquids

    Physical Review E, Vol. 104, Núm. 2

  2. Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering

    Journal of Physical Chemistry Letters, Vol. 12, Núm. 19, pp. 4504-4508

2020

  1. Comparison of Chemical and Interpretative Methods: the Carbon–Boron π-Bond as a Test Case**

    Chemistry - A European Journal, Vol. 26, Núm. 71, pp. 17230-17241

  2. Flavin bioorthogonal photocatalysis toward platinum substrates

    ACS Catalysis, Vol. 10, Núm. 1, pp. 187-196

  3. Lignin solvation by ionic liquids: The role of cation

    Journal of Molecular Liquids, Vol. 303

2018

  1. Revised Theoretical Model on Enantiocontrol in Phosphoric Acid Catalyzed H-Transfer Hydrogenation of Quinoline

    Journal of Organic Chemistry, Vol. 83, Núm. 5, pp. 2779-2787

2017

  1. Riboflavin as a bioorthogonal photocatalyst for the activation of a PtIV prodrug

    Chemical Science, Vol. 8, Núm. 6, pp. 4619-4625

  2. 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

  2. Ionic liquids as solvents of polar and non-polar solutes: Affinity and coordination

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 22, pp. 14588-14597

2014

  1. Aluminium in biological environments: A computational approach

    Computational and Structural Biotechnology Journal

  2. DNA aptamers are functional molecular recognition sensors in protic ionic liquids

    Chemistry - A European Journal, Vol. 20, Núm. 37, pp. 11820-11825

  3. 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. First principle approach to solvation by methylimidazolium-based ionic liquids

    Journal of Physical Chemistry B, Vol. 117, Núm. 2, pp. 553-562

  2. 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

  2. Quantum chemical assessment of the binding energy of CuO+

    Journal of Chemical Physics, Vol. 134, Núm. 6