Publicaciones en colaboración con investigadoras/es de Leiden University (75)

2023

  1. Computational description of surface hydride phases on Pt(111) electrodes

    Journal of Chemical Physics, Vol. 158, Núm. 1

  2. Energetics and Kinetics of Hydrogen Electrosorption on a Graphene-Covered Pt(111) Electrode

    JACS Au, Vol. 3, Núm. 2, pp. 526-535

  3. Using micro-solvation and generalized coordination numbers to estimate the solvation energies of adsorbed hydroxyl on metal nanoparticles

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 4, pp. 3211-3219

2021

  1. Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bonds

    Chemistry - An Asian Journal, Vol. 16, Núm. 4, pp. 315-321

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. Electronic friction coefficients from the atom-in-jellium model for Z=1-92

    Physical Review B, Vol. 102, Núm. 15

2019

  1. Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels

    Nature Energy, Vol. 4, Núm. 9, pp. 732-745

  2. Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts

    ChemPhysChem, Vol. 20, Núm. 22, pp. 2968-2972

  3. Outlining the Scaling-Based and Scaling-Free Optimization of Electrocatalysts

    ACS Catalysis, Vol. 9, Núm. 5, pp. 4218-4225

  4. Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

    Journal of Physical Chemistry C, Vol. 123, Núm. 4, pp. 2287-2299

  5. Structural principles to steer the selectivity of the electrocatalytic reduction of aliphatic ketones on platinum

    Nature Catalysis, Vol. 2, Núm. 3, pp. 243-250

2018

  1. Alkali Metal Cation Effects in Structuring Pt, Rh, and Au Surfaces through Cathodic Corrosion

    ACS Applied Materials and Interfaces, Vol. 10, Núm. 45, pp. 39363-39379

  2. Computational Comparison of Late Transition Metal (100) Surfaces for the Electrocatalytic Reduction of CO to C2Species

    ACS Energy Letters, Vol. 3, Núm. 5, pp. 1062-1067

  3. Interconversions of nitrogen-containing species on Pt(100) and Pt(111) electrodes in acidic solutions containing nitrate

    Electrochimica Acta, Vol. 271, pp. 77-83

  4. On the mechanism of the electrochemical conversion of ammonia to dinitrogen on Pt(1 0 0) in alkaline environment

    Journal of Catalysis, Vol. 359, pp. 82-91

  5. Oxygen evolution reaction catalyzed by cost-effective metal oxides

    Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry (Elsevier), pp. 785-795

2017

  1. A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction

    ChemCatChem, Vol. 9, Núm. 7, pp. 1261-1268

  2. Accounting for bifurcating pathways in the screening for CO2 reduction catalysts

    ACS Catalysis, Vol. 7, Núm. 10, pp. 7346-7351

  3. Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts

    Journal of Physical Chemistry Letters, Vol. 8, Núm. 10, pp. 2243-2246

  4. Nature of Highly Active Electrocatalytic Sites for the Hydrogen Evolution Reaction at Pt Electrodes in Acidic Media

    ACS Omega, Vol. 2, Núm. 11, pp. 8141-8147