Publicaciones en las que colabora con Frances Illas Riera (26)

2024

  1. Gas-phase errors in computational electrocatalysis: a review

    EES Catalysis, Vol. 2, Núm. 1, pp. 157-179

2023

  1. A general but still unknown characteristic of active oxygen evolution electrocatalysts

    Chemical Science, Vol. 14, Núm. 13, pp. 3622-3629

  2. Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?

    Journal of Physical Chemistry C, Vol. 127, Núm. 21, pp. 10134-10139

  3. Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices

    ACS Applied Materials and Interfaces, Vol. 15, Núm. 18, pp. 22176-22183

  4. Minimum conditions for accurate modeling of urea production via co-electrolysis

    Communications Chemistry, Vol. 6, Núm. 1

2022

  1. Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide

    ChemElectroChem, Vol. 9, Núm. 12

  2. On the shifting peak of volcano plots for oxygen reduction and evolution

    Electrochimica Acta, Vol. 426

2021

  1. Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions

    Journal of Electroanalytical Chemistry, Vol. 896

2020

  1. A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis

    ACS Catalysis, Vol. 10, Núm. 12, pp. 6900-6907

  2. Designing water splitting catalysts using rules of thumb: Advantages, dangers and alternatives

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 13, pp. 6797-6803

  3. Elucidating the Structure of Ethanol-Producing Active Sites at Oxide-Derived Cu Electrocatalysts

    ACS Catalysis, Vol. 10, Núm. 18, pp. 10488-10494

  4. MXenes: New Horizons in Catalysis

    ACS Catalysis, Vol. 10, Núm. 22, pp. 13487-13503

2019

  1. Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles

    Journal of Physical Chemistry C, Vol. 123, Núm. 9, pp. 5578-5582

2018

  1. Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes

    Journal of Physical Chemistry A, Vol. 122, Núm. 13, pp. 3423-3432

2017

  1. Calix[: N] arene-based polyradicals: Enhancing ferromagnetism by avoiding edge effects

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 35, pp. 24264-24270

2016

  1. Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives

    Journal of the American Chemical Society, Vol. 138, Núm. 16, pp. 5271-5275

  2. Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmetry-based approaches

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 7, pp. 3228-3235

  3. Triplet-singlet gap in structurally flexible organic diradicals

    9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)

2015

  1. Conditional born-oppenheimer dynamics: Quantum dynamics simulations for the model porphine

    Journal of Physical Chemistry Letters, Vol. 6, Núm. 9, pp. 1529-1535

  2. Discovery of the K4 Structure Formed by a Triangular π Radical Anion

    Journal of the American Chemical Society, Vol. 137, Núm. 24, pp. 7612-7615