ArticleJournal of the American Chemical Society2025
Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.
Article in Journal of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Flash Communication: Intramolecular Chalcogen Bonding as a Driver of Diaryltelluride Oxidation byOrganometallics · 2026Article
- Best practices in `0 K' DFT energy calculations on molecular crystal structures.Acta crystallographica. Section C, Structural chemistry · 2026Article
- Assessing crystallisation behaviour in molecular crystals through particle rugosities.Communications chemistry · 2026Article
- When Reality Defies Prediction: Polymorphism, Twinning, and Accordion Crystals.Journal of the American Chemical Society · 2026Article
- A benchmark study of force fields implemented in CSD software.Structural chemistry · 2026Article
- A Conceptual Framework for the Crystallizability of Organic Compounds.Journal of the American Chemical Society · 2025Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Flexible molecules change their conformations to optimize intermolecular interactions in the solid-state ─a process that comes at an intramolecular energy cost. The interplay between these opposing forces leads to beautifully balanced and elegant crystal structures. Yet, the relationship between intramolecular energy penalties and intermolecular stabilization has not been fully explored, largely because it requires models capable of accurately capturing components with distinct physical origins. In this work, we employ state-of-the-art hybrid DFT models to probe these interactions and quantify their energetic contributions to crystal lattice energies. After benchmarking 18 computational methods, we identify PBE-MBD/B2PLYPD as the method best reproducing experimental polymorph stabilities with mean absolute deviations of just 2.3 kJ·mol
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