Theoretical chemistry

Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response.

Latest Research and Reviews

News and Comment

  • 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 |

    Despite an enormous number of nanopores that could, in principle, be formed in atomically thin materials, advanced modelling reveals that in typical experiments rather limited ensembles of most likely nanopores should be observed.

    • Petr Král
    Nature Materials 18, 99-101
  • 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