Theoretical chemistry articles within Nature Materials

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  • Article
    | Open Access

    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

  • Article |

    Liquid electrolytes in batteries are considered to be macroscopically homogeneous ionic transport media despite having a complex chemical composition and atomistic solvation structures. A micelle-like structure in a localized high-concentration electrolyte for which the solvent acts as a surfactant is reported.

    • Corey M. Efaw
    • , Qisheng Wu
    •  & Bin Li

  • Letter
    | Open Access

    Understanding lithium dynamics in solid-state electrolytes used for Li-ion batteries can be challenging. Using nonlinear extreme-ultraviolet spectroscopies, a direct spectral signature of surface lithium ions showing a distinct blueshift relative to the bulk absorption spectra is observed in a prototypical solid-state electrolyte.

    • Clarisse Woodahl
    • , Sasawat Jamnuch
    •  & Michael Zuerch

  • Review Article |

    Materials simulations are now ubiquitous for explaining material properties. This Review discusses how machine-learned potentials break the limitations of system-size or accuracy, how active-learning will aid their development, how they are applied, and how they may become a more widely used approach.

    • Pascal Friederich
    • , Florian Häse
    •  & Alán Aspuru-Guzik

  • News & Views |

    A comprehensive chemical space of potential inorganic ternary metal nitrides has been explored by computational methods as a guideline for their experimental synthesis and discovery.

    • Ralf Riedel
    •  & Zhaoju Yu

  • Article |

    High-throughput computation is especially useful for materials screening where synthesis is challenging. Here, it is used to construct a stability map of ternary nitrides, allowing discovery of stable compounds and providing insight into principles that govern nitride stability.

    • Wenhao Sun
    • , Christopher J. Bartel
    •  & Gerbrand Ceder

  • News & 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

  • Article |

    Nanopores in 2D materials have various possible lattice isomers, making relevant quantitative analysis difficult. An isomer-cataloguing framework is developed to address this problem, demonstrating remarkable agreement between simulated and experimental data.

    • Ananth Govind Rajan
    • , Kevin S. Silmore
    •  & Michael S. Strano

  • Perspective |

    This Perspective explores the history and usage of the concept of oxidation state, its relation to atomic charge and bonding, and opportunities that arise from applying this analysis to systems with mixed valence or correlated electrons.

    • Aron Walsh
    • , Alexey A. Sokol
    •  & C. Richard A. Catlow

  • News & Views |

    A synchrotron X-ray diffraction experiment demonstrates an unexpected accumulation of electron density in the interlayer region of TiS2, and provides a benchmark for theoretical models of weak interlayer bonding.

    • Xiaohui Qiu
    •  & Wei Ji

  • News & 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

  • Article |

    The photocurrent generated in organic photodetectors and solar cells can be enhanced by increasing light absorption in the active layer. It is now shown that an extended persistence length can increase the oscillator strength of conjugated polymers.

    • Michelle S. Vezie
    • , Sheridan Few
    •  & Jenny Nelson

  • Article |

    Molecular simulations suggest that nanodroplets of water and other liquids can be carried by thermally activated propagating ripples in graphene.

    • Ming Ma
    • , Gabriele Tocci
    •  & Gabriel Aeppli

  • News & Views |

    Computer simulations show that cubic and hexagonal ices nucleate through the formation of a tetragonal metastable ice phase.

    • Ben Slater
    •  & David Quigley

  • Editorial |

    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.

  • Article |

    Graphene oxide could potentially be used for numerous applications, particularly in electronics. Understanding its structural stability in an ambient atmosphere is essential for the realization of devices. A new study shows that multilayer graphene oxide is in fact metastable at room temperature.

    • Suenne Kim
    • , Si Zhou
    •  & Elisa Riedo

  • News & Views |

    The design of structures of organic nanoporous crystals has been hampered by the difficulty of placing functional moieties in a predictive manner. A modular strategy based on prefabricated organic nanocages having directional chiral interactions that self-assemble into the predicted crystals circumvents this problem.

    • Neil B. McKeown

  • Letter |

    The only way diamond can be polished is by pressing it against small diamond crystals, but this works well only for certain crystallographic orientations. The details of this wear mechanism have now been uncovered in simulations that suggest wear occurs via a thin amorphous layer on the diamond surface.

    • Lars Pastewka
    • , Stefan Moser
    •  & Michael Moseler

  • Letter |

    The atomic configuration of metallic glasses is a long-standing issue important to the understanding of their properties. Nanobeam electron diffraction experiments now enable a direct determination of the local atomic order in a metallic glass.

    • Akihiko Hirata
    • , Pengfei Guan
    •  & Mingwei Chen

  • Editorial |

    The work by Roberto Car and Michele Parrinello on ab initio molecular dynamics published 25 years ago has had a huge impact on fundamental science and applications in a wide range of fields.

  • Commentary |

    The ramifications of the Car–Parrinello method, a 25-year-old unified approach to computing properties of materials from first principles, have reached out well-beyond materials science.

    • Jürgen Hafner

  • Interview |

    Nature Materials asked Michele Parrinello about his research and the way in which his work with Roberto Car 25 years ago has influenced the materials science and quantum chemistry communities.

    • Fabio Pulizzi

  • Letter |

    Friction between two surfaces is usually studied at low relative sliding speeds. A molecular dynamics study now explores friction at high speeds, showing the emergence of a ballistic friction regime, qualitatively different from standard drift friction. The findings might have important implications for applications in nanoelectromechanical systems.

    • Roberto Guerra
    • , Ugo Tartaglino
    •  & Erio Tosatti

  • News & Views |

    The prediction of interface structures is an uncertain and time-consuming task. A technique merging ab initio calculations with a genetic algorithm simplifies the process and provides suitable solutions of the atomic structures that would be hard to envisage a priori.

    • W. Craig Carter

  • News & Views |

    β-sheet stack structures in protein crystals are held together with some of nature's weakest links: hydrogen bonds. It turns out that the size of the crystal stack makes a difference to its strength — and smaller is better.

    • Christine Semmrich
    •  & Andreas R. Bausch

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