Density functional theory articles within Nature Communications

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  • Article
    | Open Access

    Radialenes have distinct structural, electronic and chemical properties from other hydrocarbons, but their synthesis remains a challenge. Here, the authors report a copper catalyzed one-step synthetic protocol of [4]radialene via the cyclotetramerization of phenylacetylene molecules upon thermal activation.

    • Qing Li
    • , Jianzhi Gao
    •  & Minghu Pan

  • Article
    | Open Access

    Developing robust catalysts for alkyne semi-hydrogenation remains a challenge. Here, the authors introduce a scalable protocol to prepare crystal phase and orientation controlled Pd3S nanoparticles supported on carbon nitride, exhibiting unparalleled semi-hydrogenation performance due to a high density of active and selective ensembles.

    • Davide Albani
    • , Masoud Shahrokhi
    •  & Javier Pérez-Ramírez

  • Article
    | Open Access

    Heteroatom doping of buckybowls is a viable route to tune their intrinsic physico-chemical properties, but their synthesis remains challenging. Here, the authors report on a combined in-solution and on-surface synthetic strategy towards the fabrication of a buckybowl containing two fused nitrogen-doped pentagonal rings.

    • Shantanu Mishra
    • , Maciej Krzeszewski
    •  & Daniel T. Gryko

  • Article
    | Open Access

    Controlling complex photoresponsive systems while minimizing light input is highly challenging. Here, the authors report two photoswitchable molecular tweezers responding to the same light signals with opposite changes in their binding affinities towards a guest molecule allowing for its “light-economic” relocation.

    • Sandra Wiedbrauk
    • , Thomas Bartelmann
    •  & Henry Dube

  • Article
    | Open Access

    The catalytic activity of dioxygenase AsqJ is strictly relying on the methylation of quinolone substrates. Here, the authors apply molecular simulations, X-ray crystallography and in vitro biochemical studies to the engineering of dioxygenase AsqJ with improved catalytic activity for modified non-methylated surrogates.

    • Sophie L. Mader
    • , Alois Bräuer
    •  & Ville R. I. Kaila

  • Article
    | Open Access

    Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

    • Felix Brockherde
    • , Leslie Vogt
    •  & Klaus-Robert Müller

  • Article
    | Open Access

    Finding catalyst mechanisms remains a challenge due to the complexity of hydrocarbon chemistry. Here, the authors shows that scaling relations and machine-learning methods can focus full-accuracy methods on the small subset of rate-limiting reactions allowing larger reaction networks to be treated.

    • Zachary W. Ulissi
    • , Andrew J. Medford
    •  & Jens K. Nørskov

  • Article
    | Open Access

    The nitrate anion, NO3−, is typically thought of as an electron-donating molecular moiety. Here the authors reveal, however, that when the negative charge on NO3−is smeared out over a large enough area, a positive potential emerges on N that can act as a Lewis acid in the solid state.

    • Antonio Bauzá
    • , Antonio Frontera
    •  & Tiddo J. Mooibroek

  • Article
    | Open Access

    High-valent iron compounds do not form spontaneously under ambient conditions and those that are synthetically available are rarely stable. Here, the authors synthesize stable iron(IV) hexahydrazide clathrochelate complexes in aqueous media via a metal-templated reaction accompanied by aerobic oxidation.

    • Stefania Tomyn
    • , Sergii I. Shylin
    •  & Igor O. Fritsky

  • Article
    | Open Access

    Polymorph selection by synthesis conditions is common, important and mechanistically undercharacterized. Here authors show viaab initio calculations that surface energy effects on nucleation rate can explain how solution pH selects dominant forms of FeS2during hydrothermal synthesis.

    • Daniil A. Kitchaev
    •  & Gerbrand Ceder

  • Article
    | Open Access

    Density functional theory is widely used throughout the chemical sciences, but suffers from over-emphasis on charge delocalisation. Here, the authors experimentally probe the energies of two states of a diamine cation and show how a self-interaction correction allows for the accurate prediction of both states.

    • Xinxin Cheng
    • , Yao Zhang
    •  & Peter M. Weber

  • Article
    | Open Access

    Using a chiral catalyst to override the innate stereochemical outcome of a diastereoselective process is a challenging task. Here, the authors use theory and experiment to develop a cycloisomerization where the enantioselectivity is driven by the electronic nature of the ligand regardless of the reaction's inherent diastereoselectivity.

    • R. N. Straker
    • , Q. Peng
    •  & E. A. Anderson

  • Article
    | Open Access

    Investigations into non-precious metal catalysts for hydrogen evolution are ongoing. Here, the authors report a hierarchical, nanoporous copper-titanium electrocatalyst, and demonstrate that it catalyses hydrogen production at twice the over-all rate of commercial platinum-based catalysts.

    • Qi Lu
    • , Gregory S. Hutchings
    •  & Jingguang G. Chen

  • Article
    | Open Access

    Imperfections can greatly alter a material’s properties. Here, the authors investigate the influence of point defects on the electronic structure, charge-carrier mobility and optical absorption of molybdenum disulphide prepared by mechanical exfoliation, physical and chemical vapour deposition.

    • Jinhua Hong
    • , Zhixin Hu
    •  & Ze Zhang

  • Article |

    Understanding and controlling the electronic band gap of a material is vital for many electronic and optoelectronic applications. Towards this aim, this study shows how huge band gap variations can arise by manipulating the electrostatic interactions via cation ordering in correlated oxide materials.

    • Prasanna V. Balachandran
    •  & James M. Rondinelli

  • Article |

    The non-volatile modulation of charge carriers in graphene could be useful for future electronic devices. Here, the authors demonstrate that fields arising from ferroelectric polarization in periodically poled LiNbO3substrates can lead to a carrier modulation in adjacent graphene films.

    • Christoph Baeumer
    • , Diomedes Saldana-Greco
    •  & Lane W. Martin

  • Article |

    The plasma environment induces an ionization potential depression on its ions, yet a clear description of this effect remains elusive. Towards this aim, Vinko et al.offer a method to study the structure and position of the continuum of highly ionized dense plasmas that accurately reproduces recent experiments.

    • S. M. Vinko
    • , O. Ciricosta
    •  & J. S. Wark

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