Structure prediction articles within Nature Materials

Featured

  • News & 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

  • Article |

    High-throughput computation is especially useful for materials screening where synthesis is challenging. Here, it is used to construct a stability map of ternary nitrides, allowing discovery of stable compounds and providing insight into principles that govern nitride stability.

    • Wenhao Sun
    • , Christopher J. Bartel
    •  & Gerbrand Ceder

  • News & 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

  • News & Views |

    The design of structures of organic nanoporous crystals has been hampered by the difficulty of placing functional moieties in a predictive manner. A modular strategy based on prefabricated organic nanocages having directional chiral interactions that self-assemble into the predicted crystals circumvents this problem.

    • Neil B. McKeown

  • News & Views |

    The prediction of interface structures is an uncertain and time-consuming task. A technique merging ab initio calculations with a genetic algorithm simplifies the process and provides suitable solutions of the atomic structures that would be hard to envisage a priori.

    • W. Craig Carter

Browse broader subjects

Browse Structure prediction across other nature.com journals