Publicaciones en colaboración con investigadoras/es de Universidad EAFIT (10)

2024

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

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

2023

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

    Communications Chemistry, Vol. 6, Núm. 1

2022

  1. Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds

    Industrial and Engineering Chemistry Research, Vol. 61, Núm. 36, pp. 13375-13382

  2. Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models

    ACS Catalysis, Vol. 12, Núm. 8, pp. 4784-4791

2021

  1. Fast Correction of Errors in the DFT-Calculated Energies of Gaseous Nitrogen-Containing Species

    ChemCatChem, Vol. 13, Núm. 10, pp. 2508-2516

  2. How symmetry factors cause potential- and facet-dependent pathway shifts during CO2 reduction to CH4 on Cu electrodes

    Applied Catalysis B: Environmental, Vol. 285

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. Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies

    Applied Catalysis B: Environmental, Vol. 276

2019

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

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

2018

  1. A brief review of the computational modeling of CO2 electroreduction on Cu electrodes

    Current Opinion in Electrochemistry, Vol. 9, pp. 158-165