Structure prediction

Definition

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.

Latest Research and Reviews

News and Comment

  • 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
  • News and Views |

    Molecular simulations have the potential to give valuable insights into experimental results, but can be limited by the time- and length-scales they can simulate. Now, reactive chemistry can be driven through a novel simulation approach, which could have ramifications for many research areas, including astrobiology and the origins of life.

    • Nir Goldman
    Nature Chemistry 6, 1033–1034
  • News and Views |

    Building on our understanding of the chemical bond, advances in synthetic chemistry, and large-scale computation, materials design has now become a reality. From a pool of 400 unknown compositions, 15 new compounds have been realized that adopt the predicted structures and properties.

    • Aron Walsh
    Nature Chemistry 7, 274–275
  • News and Views |

    Although caesium is well known in its oxidation state +I, many chemists have speculated about a possible higher state. Such a species has not yet been prepared, but based on quantum-chemical calculations CsFn compounds have now been predicted to be stable.

    • Sebastian Riedel
    •  & Peter Schwerdtfeger
    Nature Chemistry 5, 815–816