Publicaciones en colaboración con investigadores/as de Universidad del País Vasco/Euskal Herriko Unibertsitatea (160)

2024

  1. All-Purpose Measure of Electron Correlation for Multireference Diagnostics

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 2, pp. 721-727

2023

  1. Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 3

  2. Entropy-enthalpy interplay in aluminum bound neurofilaments

    Biophysical journal, Vol. 122, Núm. 3S1

  3. Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 5

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

    ChemPhysChem, Vol. 24, Núm. 15

2022

  1. Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH2 radical scavenging reaction as a test case

    Free Radical Biology and Medicine, Vol. 179, pp. 200-207

  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

  3. Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes

    Angewandte Chemie - International Edition, Vol. 61, Núm. 36

  4. Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 19, pp. 11510-11519

  5. The Wigner localization of interacting electrons in a one-dimensional harmonic potential

    The Journal of chemical physics, Vol. 157, Núm. 17, pp. 174107

  6. Thymosin β4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis

    International Journal of Molecular Sciences, Vol. 23, Núm. 1

  7. Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 42, pp. 25918-25929

2021

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

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

  2. Kojic acid derivatives as double face ligands for metal and phosphate ions.

    Journal of Inorganic Biochemistry, Vol. 222

  3. Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2Cl2(DMF)2

    Inorganic Chemistry, Vol. 60, Núm. 15, pp. 11177-11191

  4. New insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with duplex dna and g-quadruplexes

    Molecules, Vol. 26, Núm. 16

2020

  1. Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands

    Inorganic Chemistry, Vol. 59, Núm. 17, pp. 12711-12721

  2. Flavin bioorthogonal photocatalysis toward platinum substrates

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

  3. Metal self-assembly mimosine peptides with enhanced antimicrobial activity: Towards a new generation of multitasking chelating agents

    Dalton Transactions, Vol. 49, Núm. 9, pp. 2862-2879

  4. Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation

    Journal of Inorganic Biochemistry, Vol. 210