Author

A. Michaelides

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Preprint Oct 2026

How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene

Simulations of water at solid interfaces routinely disagree on basic properties, from contact angle to friction, depending on the model used, whether an empirical force field or a density functional theory (DFT) exchange-correlation (XC) approximation. Yet no accurate computational reference has been available to deter...

Xavier R. Advincula, Y. Litman, Jiu-Yang Shi et al. · 0 citations

Preprint Sep 2026

Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat26

Foundation machine learning interatomic potentials (MLIPs) promise near-density functional theory (DFT) accuracy across broad areas of chemistry and materials science. However, their performance in describing systems and processes relevant to heterogeneous catalysis remains underexplored. Here, we introduce HetCat26, a...

Alexandre Peuch, Giaan Kler-Young, Kai-Feng Niu et al. · 0 citations