ArticleCrystal growth & design2026
Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.
Article in Crystal growth & design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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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3 authors.
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Abstract
Ionic liquids (ILs) represent an extensively studied class of materials. Nevertheless, their solid state has often been overlooked, leading to frequent knowledge gaps about their phase behavior or crystal structures that such materials may form. This work focuses on the development of a crystal structure prediction (CSP) scheme suitable for aprotic ILs, relying on quasi-random crystal structure generation, dispersion-corrected density functional theory (DFT-D)-based energy reranking, and quasi-harmonic phonon treatment. The interpretation of peculiar differences in the crystallizability of very similar ILs upon cooling of their melts is presented. The versatility of the computational protocol is validated for [emIm]-[MeSO
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