Computational chemistry

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures and properties of molecules and materials. Computational chemistry is also used to describe the computational techniques aimed at understanding the structure and properties of molecules and materials.

Latest Research and Reviews

News and Comment

  • News and Views |

    Optimization of catalytic stereoselectivity for new substrates often requires a time consuming experimental process, and high-accuracy molecular modelling remains intractable for comprehensive virtual screening. Now, highly enantioselective rhodium hydrogenation catalysts have been identified using a rapid computational transition-state analysis protocol and then experimentally verified.

    • Daniel H. Ess
  • Editorial |

    Models play a significant role in the development of catalysts. However, they are constructed using a reductionist approach and this poses the question of their relevance for the comprehension of physical phenomenon.

    Nature Catalysis 1, 807-808
  • News and Views |

    Typically, catalysts are discovered through trial and error coupled with chemical intuition. Now, an automatic machine-learning framework has been developed that can guide itself to find intermetallic surfaces with desired catalytic properties.

    • Zheng Li
    • , Siwen Wang
    •  & Hongliang Xin
    Nature Catalysis 1, 641-642
  • Editorial |

    Catalysis research has immensely benefited from the use of high-performance computing facilities. On the occasion of the twenty-fifth anniversary of the first Top500 list, we briefly revisit its content and evolution and the impact that supercomputers have had in catalysis.

    Nature Catalysis 1, 633-634