Computational chemistry articles within Nature Materials

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• Article
  13 May 2024 | Open Access

  Phase segregation and nanoconfined fluid O₂ in a lithium-rich oxide cathode

  Lithium-rich oxygen-redox cathodes demonstrate high capacities, but lose energy density when cycled, showing cation disordering and formation of nanovoids and bulk molecular O₂. These structural changes are shown to be a consequence of a kinetically viable and thermodynamically favoured local phase segregation mechanism.

  • Kit McColl
  • , Samuel W. Coles
  •  & M. Saiful Islam

• Research Highlights | 21 August 2014

  Boron clusters

  • Alison Stoddart

• Editorial | 21 November 2013

  Crossing length scales

  The Nobel Prize in Chemistry 2013 celebrates the use of computer simulations to model complex chemical systems using multiscale approaches. Taken in a broad sense, these ideas and techniques extend well beyond chemistry.