ArticleJournal of the American Chemical Society2022
Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.
Article in Journal of the American Chemical Society, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
What it found
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The trial behind it
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Who cites it
23 citing papers in PubMed.
- Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials.Chemical science · 2026Article
- Rapidly Diversifying Hydrogen-Bonded Organic Frameworks With Permanent Porosity.Angewandte Chemie (International ed. in English) · 2026Review
- Polymorphism-Controlled Exciton Dissociation in Hydrogen-Bonded Organic Framework Photocatalysts.Angewandte Chemie (International ed. in English) · 2026Article
- Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes.Journal of chemical theory and computation · 2026Article
- Second-Generation Crystalline Sponges Enabling Consistent Structure Analysis Under Standardized Conditions for Diverse Molecules.Angewandte Chemie (International ed. in English) · 2026Article
- Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation.Nature communications · 2025Article
- An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction.Crystal growth & design · 2025Article
- Computing the bridge length: the key ingredient in a continuous isometry classification of periodic point sets.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Integrating Multifunctionalities into a 3D Covalent Organic Framework for Efficient COAngewandte Chemie (International ed. in English) · 2025Article
- Double-Walled Mesoporous Hydrogen-Bonded Organic Frameworks with High Methane Storage Capacity.Journal of the American Chemical Society · 2025Article
- Data-Driven Search Algorithm for Discovery of Synthesizable Zeolitic Imidazolate Frameworks.JACS Au · 2025Article
- Structural Design and Energy and Environmental Applications of Hydrogen-Bonded Organic Frameworks: A Systematic Review.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Review
- A Hydrogen-Bonded, Hexagonally Networked, Layered Framework with Large Aperture Designed by Structural Synchronization of a Macrocycle and Supramolecular Synthon.Precision chemistry · 2024Article
- Supramolecular polynuclear clusters sustained cubic hydrogen bonded frameworks with octahedral cages for reversible photochromism.Nature communications · 2024Article
- Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.The journal of physical chemistry. A · 2024Article
- Soft Hydrogen-Bonded Organic Frameworks Constructed Using a Flexible Organic Cage Hinge.Journal of the American Chemical Society · 2023Article
- Reducing overprediction of molecular crystal structures via threshold clustering.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Quantitative matching of crystal structures to experimental powder diffractograms.Chemical science · 2023Article
- Thermally Crosslinked Hydrogen-Bonded Organic Framework Membranes for Highly Selective Ion Separation.Molecules (Basel, Switzerland) · 2023Article
- A theoretical framework for the design of molecular crystal engines.Chemical science · 2023Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Mesoporous molecular crystals have potential applications in separation and catalysis, but they are rare and hard to design because many weak interactions compete during crystallization, and most molecules have an energetic preference for close packing. Here, we combine crystal structure prediction (CSP) with structural invariants to continuously qualify the similarity between predicted crystal structures for related molecules. This allows isomorphous substitution strategies, which can be unreliable for molecular crystals, to be augmented by
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.