Theoretical chemistry articles within Nature Physics

Featured

  • Perspective |

    Quantum computers promise to efficiently predict the structure and behaviour of molecules. This Perspective explores how this could overcome existing challenges in computational drug discovery.

    • Raffaele Santagati
    • , Alan Aspuru-Guzik
    •  & Clemens Utschig-Utschig

  • Article |

    The phase diagram of confined ice is different from that of bulk ice. Simulations now reveal several 2D ice phases and show how strong nuclear quantum effects result in rich proton dynamics in 2D confined ices.

    • Jian Jiang
    • , Yurui Gao
    •  & Xiao Cheng Zeng

  • Article |

    It has been suggested that Gaussian boson sampling may provide a quantum computational advantage for calculating the vibronic spectra of molecules. Now, an equally efficient classical algorithm has been identified.

    • Changhun Oh
    • , Youngrong Lim
    •  & Liang Jiang

  • News & Views |

    Determining the melting temperature and electrical conductivity of ammonia under the internal conditions of the ice giants Uranus and Neptune is helping us to understand the structure and magnetic field formation of these planets.

    • Kenji Ohta

  • Article
    | Open Access

    Supercooled water undergoes a liquid–liquid phase transition. The authors show that the two phases have distinct hydrogen-bond networks, differing in their degree of entanglement, and thus the transition can be described by the topological changes of the network.

    • Andreas Neophytou
    • , Dwaipayan Chakrabarti
    •  & Francesco Sciortino

  • Article |

    Alkali metals at high pressures have a liquid–liquid transition that is difficult to study in detail. Numerical calculations now suggest that the higher-pressure state is an electride liquid, in which electrons behave like localized anions.

    • Hongxiang Zong
    • , Victor Naden Robinson
    •  & Graeme J. Ackland

  • Research Highlight |

    • Jan Philip Kraack

  • Measure for Measure |

    Jay Hendricks tells about ongoing work to change the realization and dissemination of the pascal, which will lead to the elimination of mercury-barometer pressure standards.

    • Jay Hendricks

  • Article |

    Resonant electron attachment and subsequent dissociation of diatomic molecules is shown to exhibit spatial asymmetry as a consequence of coherent excitation and subsequent interference between reaction pathways.

    • E. Krishnakumar
    • , Vaibhav S. Prabhudesai
    •  & Nigel J. Mason

  • News & Views |

    Cold collisions between hydrogen molecules and helium atoms reveal how the change from spherical to non-spherical symmetry creates a quantum scattering resonance.

    • Roland Wester

  • Article |

    Certain proteins are capable of self-replicating, including those associated with Alzheimer’s disease. Simulations now pinpoint the adsorption of monomeric proteins onto protein fibril surfaces as the mechanism responsible for self-replication.

    • Anđela Šarić
    • , Alexander K. Buell
    •  & Daan Frenkel

  • News & Views |

    Anharmonicity is a property of lattice vibrations governing how they interact and how well they conduct heat. Experiments on tin selenide, the most efficient thermoelectric material known, now provide a link between anharmonicity and electronic orbitals.

    • Joseph P. Heremans

  • Article |

    Heat transport is well described by the Green–Kubo formalism. Now, the formalism is combined with density-functional theory, enabling simulations of thermal conduction in systems that cannot be adequately modelled by classical interatomic potentials.

    • Aris Marcolongo
    • , Paolo Umari
    •  & Stefano Baroni

  • Article |

    Tin selenide is at present the best thermoelectric conversion material. Neutron scattering results and ab initio simulations show that the large phonon scattering is due to the development of a lattice instability driven by orbital interactions.

    • C. W. Li
    • , J. Hong
    •  & O. Delaire

  • News & Views |

    Subradiant states have remained elusive since their prediction sixty years ago, but they have now been uncovered in ultracold molecules, where they could prove useful for ultra-high precision spectroscopy.

    • Benjamin Pasquiou

  • Letter |

    An experimental study characterizes subradiance—inhibited emission due to destructive interference—in ultracold molecules close to the dissociation limit and shows that it could be used for precision molecular spectroscopy.

    • B. H. McGuyer
    • , M. McDonald
    •  & T. Zelevinsky

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