ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2016
Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics.
Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed.
- Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Effect of [Crystal growth & design · 2023Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Reducing overprediction of molecular crystal structures via threshold clustering.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Collective Variables for Conformational Polymorphism in Molecular Crystals.The journal of physical chemistry letters · 2023Article
- Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm.Communications chemistry · 2022Article
- A complete description of thermodynamic stabilities of molecular crystals.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization.The journal of physical chemistry. A · 2021Article
- Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.The Journal of chemical physics · 2021Article
- Reliable and practical computational description of molecular crystal polymorphs.Science advances · 2019Article
- Article
- Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.Chemical science · 2017Article
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3 authors.
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Abstract
Prediction and exploration of possible polymorphism in organic crystal compounds are of great importance for industries ranging from organic electronics to pharmaceuticals to high-energy materials. Here we apply our crystal structure prediction procedure and the enhanced molecular dynamics based sampling approach called the Crystal-Adiabatic Free Energy Dynamics (Crystal-AFED) method to benzene and naphthalene. Crystal-AFED allows the free energy landscape of structures to be explored efficiently at any desired temperature and pressure. For each system, we successfully predict the most stable crystal structures at atmospheric pressure and explore the relative Gibbs free energies of predicted polymorphs at high pressures. Using Crystal-AFED sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.
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