Publicaciones en colaboración con investigadoras/es de Ikerbasque, Fundación Vasca para la Ciencia (38)

2024

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

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

  2. Artificial Spores as Multi-Functional Biocatalysts to Perform Biosynthetic Cascades

    Advanced Functional Materials

2023

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

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

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

    ChemPhysChem, Vol. 24, Núm. 15

2022

  1. Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes

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

  2. 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

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

2020

  1. Flavin bioorthogonal photocatalysis toward platinum substrates

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

2019

  1. Performance of the NOF-MP2 method in hydrogen abstraction reactions

    Theoretical Chemistry Accounts, Vol. 138, Núm. 7

  2. The Coulomb Hole of the Ne Atom

    ChemistryOpen, Vol. 8, Núm. 4, pp. 411-417

2018

  1. Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

    Journal of Inorganic Biochemistry, Vol. 181, pp. 111-116

  2. Electron-Pair Distribution in Chemical Bond Formation

    Journal of Physical Chemistry A, Vol. 122, Núm. 7, pp. 1916-1923

  3. Tuning the affinity of catechols and salicylic acids towards Al(III): Characterization of Al-chelator interactions

    Dalton Transactions, Vol. 47, Núm. 29, pp. 9592-9607

2017

  1. Photosensitization mechanism of Cu(II) porphyrins

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 31, pp. 20533-20540

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

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

2016

  1. Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

    Theoretical Chemistry Accounts, Vol. 135, Núm. 9

  2. The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

    Chemistry - A European Journal, Vol. 22, Núm. 12, pp. 4109-4115

  3. The electron-pair density distribution of the 1,3πu excited states of H2

    Canadian Journal of Chemistry, Vol. 94, Núm. 12, pp. 998-1001

2015

  1. Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH

    Journal of Inorganic Biochemistry, Vol. 152, pp. 139-146

  2. H4: A challenging system for natural orbital functional approximations

    Journal of Chemical Physics, Vol. 143, Núm. 16