ArticleThe journal of physical chemistry. A2021
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization.
Article in The journal of physical chemistry. A, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Soft Computing Approaches toward Density-Based Analysis of Many-Electron Systems.ACS physical chemistry Au · 2026Review
- Physically Informed Population Initialization Improves Bonobo Optimizer Searches for Atomic Cluster Global Minima.Journal of computational chemistry · 2026Article
- Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes.Journal of chemical theory and computation · 2026Article
- A Review of Global Optimization Methods for Molecular Structures: Algorithms, Applications and Perspectives.Journal of computational chemistry · 2025Review
- Interfacial Charge Transfer Influences Thin-Film Polymorphism.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
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Authors and funding
4 authors.
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Abstract
Organic molecules can be stable in distinct crystalline forms, known as polymorphs, which have significant consequences for industrial applications. Here, we predict the polymorphs of crystalline benzene computationally for an accurate anisotropic model parametrized to reproduce electronic structure calculations. We adapt the basin-hopping global optimization procedure to the case of crystalline unit cells, simultaneously optimizing the molecular coordinates and unit cell parameters to locate multiple low-energy structures from a variety of crystal space groups. We rapidly locate all the well-established experimental polymorphs of benzene, each of which corresponds to a single local energy minimum of the model. Our results show that basin-hopping can be both an efficient and effective tool for polymorphic crystal structure prediction, requiring no
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