ArticleIUCrJ2023
A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter.
Article in IUCrJ, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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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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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- Article
- Polymorphism and Negative Linear Compressibility in Pyrazine-d4.Crystal growth & design · 2026Article
- Tecovirimat-Related Substance: Characterization, Hirshfeld Analysis, Theoretical Study, In Silico Toxicity Assessment.Molecules (Basel, Switzerland) · 2026Article
- Crystallizing the Uncrystallizable: Insights from Extensive Screening of PROTACs.Journal of the American Chemical Society · 2025Article
- The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals.Communications chemistry · 2024Article
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- The Cambridge Structural Database and structural dynamics.Structural dynamics (Melville, N.Y.) · 2024Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a new single-parameter interaction energy model (CE-1p), extending the previous CrystalExplorer energy model and calibrated using density functional theory (DFT) calculations at the ωB97M-V/def2-QZVP level over 1157 intermolecular interactions from 147 crystal structures. The new model incorporates an improved treatment of dispersion interactions and polarizabilities using the exchange-hole dipole model (XDM), along with the use of effective core potentials (ECPs), facilitating application to molecules containing elements across the periodic table (from H to Rn). This new model is validated against high-level reference data with outstanding performance, comparable to state-of-the-art DFT methods for molecular crystal lattice energies over the X23 set (mean absolute deviation 3.6 kJ mol
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Registered trials
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