Physical chemistry articles within Nature Chemistry

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  • News & Views |

    Monitoring the dynamics of a single molecule is impeded by their motion in solution, and immobilizing them without changing their properties is problematic. By using a trapping method that counteracts a molecule's Brownian motion, the complex dynamics of a fluorescent protein, allophycocyanin, have been investigated.

    • Peter Dedecker
    •  & Johan Hofkens

  • Article |

    Stepwise deuteration of protonated methane CH5+ — a fluxional structure that undergoes ‘hydrogen scrambling’ — leads to dramatic changes in the infrared spectra of the isotopologues. The spectra can be assigned using ab initio quantum simulations that account for the non-classical occupation — by H and D atoms — of topologically different sites within the molecule.

    • Sergei D. Ivanov
    • , Oskar Asvany
    •  & Stephan Schlemmer

  • Research Highlights |

    Positive charges lower, and negative charges raise the freezing temperature of supercooled water on a pyroelectric surface, as well as affecting at which interface nucleation takes place.

    • Gavin Armstrong

  • Article |

    A methodology for describing local electronic transmission through bridging molecules between metallic electrodes is presented. Its application to simple alkane, phenyl and cross-conjugated systems highlights an unexpected number of cases whereby ‘through space’, rather than ‘through bond’ terms dominate and that interference effects coincide with the reversal of ring currents.

    • Gemma C. Solomon
    • , Carmen Herrmann
    •  & Mark A. Ratner

  • News & Views |

    Quantum tunnelling can at times be the cause of kinetic isotope effects, and in these cases conventional wisdom has been that molecules with isotopes of larger mass will react more slowly. New calculations, however, predict that sometimes the reverse should be true.

    • Barry K. Carpenter

  • News & Views |

    The use of conventional computers to calculate molecular properties is hindered by the exponential increase in computational cost on increasing the size of the molecules studied. Using quantum computers could be the solution and the initial steps are now being taken.

    • Kenneth R. Brown

  • Article |

    Chlorine-activation reactions on polar stratospheric cloud (PSC) particles are crucial to ozone depletion in the winter/spring polar stratosphere and their rates depend on the phase state of the PSC particle surface. Now experiments show that, on particle formation, a phase separation into pure ice with a residual solution coating takes place.

    • Anatoli Bogdan
    • , Mario J. Molina
    •  & Thomas Loerting

  • Article |

    A method for observing the photodynamics of single molecules, without having to immobilize them to a surface or confine them within vesicles, has been used to study the important photosynthetic antenna protein, allophycocyanin. Light-induced conformational changes and a complex relationship between fluorescence intensity and lifetime have been observed.

    • Randall H. Goldsmith
    •  & W. E. Moerner

  • Research Highlights |

    Details of how an ion's reactivity is affected by the size and shape of the water network surrounding it have been elucidated using infrared spectroscopy.

    • Gavin Armstrong

  • Article |

    A combined theoretical and experimental approach has been used to investigate the structure and bonding of an all-boron cluster (B19−). Calculations suggest that the minimum energy structure is a near-planar one — in which a pentagonal B6 unit is encircled by a larger B13 ring — possessing two concentric aromatic π systems.

    • Wei Huang
    • , Alina P. Sergeeva
    •  & Alexander I. Boldyrev

  • Research Highlights |

    An unusual pathway in the reaction of various transition metal atoms with methanol leads to the direct production of hydrogen.

    • Gavin Armstrong

  • Article |

    Precise calculations of molecular properties from first-principles set great problems for large systems because their conventional computational cost increases exponentially with size. Quantum computing offers an alternative, and here the H2 potential energy curve is calculated using the latest photonic quantum computer technology.

    • B. P. Lanyon
    • , J. D. Whitfield
    •  & A. G. White

  • Research Highlights |

    More predictable chemical patterns have been created by using nanoparticles instead of ions.

    • Neil Withers

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