Theoretical chemistry articles within Communications Materials

Featured

• Article
  15 August 2023 | Open Access

  Neural network interatomic potential for laser-excited materials

  Using machine learning to construct interatomic potentials when materials are not in their electronic ground state is challenging. Here, a neural network interatomic potential is constructed for laser-excited silicon, which extends first-principles accuracy to ultra-large length and time scales.

  • Pascal Plettenberg
  • , Bernd Bauerhenne
  •  & Martin E. Garcia

• Article
  03 December 2022 | Open Access

  Bioplastic design using multitask deep neural networks

  Biodegradable polyhydroxyalkanoates are promising replacements for non-degradable plastics. Here, neural network property predictors are applied to a search space of approximately 1.4 million candidates, identifying 14 polyhydroxyalkanoates that could replace widely used petroleum-based plastics.

  • Christopher Kuenneth
  • , Jessica Lalonde
  •  & Ghanshyam Pilania

• Review Article
  26 November 2022 | Open Access

  Graph neural networks for materials science and chemistry

  Graph neural networks are machine learning models that directly access the structural representation of molecules and materials. This Review discusses state-of-the-art architectures and applications of graph neural networks in materials science and chemistry, indicating a possible road-map for their further development.

  • Patrick Reiser
  • , Marlen Neubert
  •  & Pascal Friederich

• Article
  18 June 2021 | Open Access

  Origin and control of ionic hydration patterns in nanopores

  The redistribution of water molecules when an ion passes through a nanopore is known to create complex patterns. Here, an analytical model accurately predicts the patterns when an ion passes through a graphene nanopore, and reveals the physical origins of the patterns.

  • Miraslau L. Barabash
  • , William A. T. Gibby
  •  & Peter V. E. McClintock

• Article
  23 March 2020 | Open Access

  The +2 oxidation state of Cr incorporated into the crystal lattice of UO₂

  Uranium dioxide is commonly doped with chromium to improve its performance as a nuclear fuel. Here, with the aid of ab initio simulations and re-evaluation of experimental data, the oxidation state of chromium in the uranium dioxide lattice is identified as +2, not the widely believed +3.

  • Mengli Sun
  • , Joshua Stackhouse
  •  & Piotr M. Kowalski