ArticleCommunications chemistry2026
Pair distribution function "feat." solid-state NMR in a combined approach for structure determination of organic molecules.
Article in Communications chemistry, 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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4 authors.
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Abstract
Investigating the local structure of molecular solids is critical for establishing structure-property relationships and controlling material performance. Pair distribution function (PDF) analysis probes poorly crystalline, nanocrystalline and amorphous materials, yet its application to organic compounds remains limited. The recently developed Global-PDF-Fit method enables ab initio crystal structure determination of organic molecules, although intrinsic limitations can complicate unique structure identification. Here, we present a synergistic workflow integrating Global-PDF-Fit with solid-state NMR (SSNMR), demonstrating how restraints and intermolecular proximity constraints from 1D magic angle spinning (MAS) and 2D
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