Structure prediction

Structure prediction is the prediction of the three-dimensional structure of materials, such as crystals, proteins or small molecules. Structure prediction commonly uses a combination of microscopy, spectroscopy, scattering and computational techniques, such as electron microscopy, nuclear magnetic resonance spectroscopy, X-ray scattering and molecular dynamics.

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  • News and Views |

    A comprehensive chemical space of potential inorganic ternary metal nitrides has been explored by computational methods as a guideline for their experimental synthesis and discovery.

    • Ralf Riedel
    •  & Zhaoju Yu
  • Research Highlights |

    Particle swarm optimization allows one to search vast compositional space for new viable species. Additionally, simulating high pressures has enabled the prediction of hypervalent species such as IF8.

    • David Schilter
  • News and Views |

    Simulation determined the crystal energy landscape of a set of molecular crystals, predicting ultrahigh surface area solids with high methane storage. These were then synthesized, showing the potential of computational structure-property mapping.

    • Gregory J. O. Beran
    Nature Materials 16, 602-604
  • News and Views |

    The design and prediction of network topology is challenging, even when the components' principle interactions are strong. Now, frameworks with relatively weak 'chiral recognition' between organic building blocks have been synthesized and rationalized in silico — an important development in the reticular synthesis of molecular crystals.

    • Caroline Mellot-Draznieks
    •  & Anthony K. Cheetham
  • News and Views |

    Density functional theory calculations can be carried out with different levels of accuracy, forming a hierarchy that is often represented by the rungs of a ladder. Now a new method has been developed that significantly improves the accuracy of the 'third rung' when calculating the properties of diversely bonded systems.

    • Roberto Car
    Nature Chemistry 8, 820-821