ArticleJournal of applied crystallography2025
Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach.
Article in Journal of applied crystallography, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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1 citing paper in PubMed.
- Low-energy glycine formation and spectral masking in star-forming regions.Communications chemistry · 2026Article
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3 authors.
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Abstract
Understanding molecular adsorption on ionic surfaces is crucial for a variety of chemical applications, from heterogeneous catalysis to prebiotic chemistry. Traditional approaches for identifying adsorption sites often rely on computationally expensive methods such as density functional theory (DFT), which limits their applicability to chemically complex surfaces. In this work, we propose an automated high-throughput approach to obtain a complete picture of the adsorbate-surface interaction by means of pairwise Coulomb and Lennard-Jones potentials. Using a grid-based surface scan to calculate per-site potential energies of adsorption, this method efficiently predicts global adsorption minima and all potential binding modes of a surface-adsorbate system, with the only user input being the surface CIF. Our approach is validated by studying formaldehyde (H
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