Author

Vladislav Ivaništšev

2 papers indexed here

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Open access Aug 2026

Getting Around the Intrinsic Errors of Density Functional Theory Calculations in Electrocatalysis

This article shows that the intrinsic gas-phase error in density functional theory (DFT) calculations can be effectively eliminated by referencing adsorption energies and reaction barriers to surface-bound intermediates rather than to molecular species. In oxygen reduction reaction modeling, referencing OH adsorption...

Thor Kongstad Madsen, Vladislav Ivaništšev, Jan Rossmeisl · ACS Catalysis · 1 citation

Review Open access Aug 2026

Tutorials on Machine Learning Tools for Simulations in Electrocatalysis

This tutorial-style article demonstrates seven ML approaches that accelerate or augment simulations relevant to the oxygen reduction reaction on platinum-based catalysts, including machine-learned exchange–correlation functionals, Gaussian-process optimizers, Bayesian configuration search, and a range of ML interatomic...

Bruno Inácio da Silva Roux Leite, Anna Stepanova, Timmo-Hendrik Pukk et al. · ACS Materials Au · 0 citations