Theoretical chemistry articles within Nature Communications

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  • Article
    | Open Access

    Increasing the resolution of fluorescence microscopy is a fundamental need for modern cell biology. Lanzanò et al.demonstrate that arbitrary spatial resolution is, in principle, possible by encoding the fluorophore's spatial distribution information in the temporal dynamics of the fluorophore's transition.

    • Luca Lanzanò
    • , Iván Coto Hernández
    •  & Giuseppe Vicidomini

  • 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

    The statistical nature of standard thermodynamics provides an incomplete picture for individual processes at the nanoscale, and new relations have been developed to extend it. Here, the authors show that by quantifying time-asymmetry it is also possible to characterize how quantum coherence is modified in such processes.

    • Matteo Lostaglio
    • , David Jennings
    •  & Terry Rudolph

  • Article |

    Self-assembling of complex molecular structures with a target topology is of importance to design and synthesize functional materials. Here, Polles et al. demonstrate the spontaneous formation of closed knotted structures from simple helical building blocks with sticky ends in simulations.

    • Guido Polles
    • , Davide Marenduzzo
    •  & Cristian Micheletti

  • Article |

    It is commonly believed that pressure-induced crystallization in Ce-Al amorphous alloy is caused by Ce 4f orbital delocalization. Here, Wu et al. propose an alternative mechanism, whereby the crystallization is driven by a steric effect of dominant packing of cerium atoms at high pressure.

    • Min Wu
    • , John S. Tse
    •  & J.Z. Jiang

  • Article |

    It is challenging to determine thermodynamic quantities for single molecules. Here, the authors access single-molecule thermodynamic information via a microscopic and computational study of a confined molecule, for which the resulting patterns represent a real-space equilibrium probability distribution.

    • Carlos-Andres Palma
    • , Jonas Björk
    •  & Johannes V. Barth

  • 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
    | Open Access

    Quantum computers promise to efficiently solve problems that would be practically impossible with a normal computer. Peruzzo et al. develop a variational computation approach that uses any available quantum resources and, with a photonic quantum processing unit, find the ground-state molecular energy of He–H+.

    • Alberto Peruzzo
    • , Jarrod McClean
    •  & Jeremy L. O’Brien

  • Article |

    Gold nanoparticles coated with amphiphilic ligands can spontaneously insert into lipid bilayers, reducing hydrophobic interactions. Here, the authors show the key step in this process is similar to vesicle fusion: lipid tails from the bilayer protrude into water before encountering the nanoparticle.

    • Reid C. Van Lehn
    • , Maria Ricci
    •  & Alfredo Alexander-Katz

  • Article |

    Photoexciting molecules provides insights into their different degrees of freedom if the ultrafast electron and nuclei motion can be properly analysed. To this end, McFarland et al.use X-ray pump-probe techniques to show that Auger spectra can unveil information on nuclear relaxation in molecules.

    • B. K. McFarland
    • , J. P. Farrell
    •  & M. Gühr

  • Article |

    The complication of water adsorption on surfaces goes well beyond a simple hexagonal bilayer model predicted by the ice rule. Chen et al.observe an extended cyclical pattern of water tetramers on an insulator surface, which is attributable to the formation of periodic Bjerrum defects at high density.

    • Ji Chen
    • , Jing Guo
    •  & En-Ge Wang

  • 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

  • Article |

    Nanopores of porous electrodes have key roles in enhancing supercapacitor performance, but little is known at the atomic level. Merlet et al. perform molecular dynamics simulations and report the effects of confinement of electrolyte ions inside the pores on charge storage efficiency.

    • C. Merlet
    • , C. Péan
    •  & M. Salanne

  • Article |

    The mechanical properties of brittle materials are largely determined by how cracks propagate through them. Contrary to expectations, Kermodeet al.show that a crack propagating below a critical speed through a silicon crystal can be scattered by a single isolated boron impurity.

    • J.R. Kermode
    • , L. Ben-Bashat
    •  & A. De Vita

  • Article |

    A physical description of supercritical fluids remains challenging because common approximations for solids and gases do not apply to liquids. Bolmatov et al. identify a liquid/gas dynamic crossover of specific heat above the critical point, and formulate a theory to shed light on its nature.

    • Dima Bolmatov
    • , V. V. Brazhkin
    •  & K. Trachenko

  • Article |

    Intercalation materials are of interest for batteries because of their capability of accommodating ions in their layered structures. Mashtalir et al. develop a new battery electrode material using two-dimensional intercalated carbides, which exhibit high lithium-ion conductivity and capacity.

    • Olha Mashtalir
    • , Michael Naguib
    •  & Yury Gogotsi

  • Article |

    The assembly of microscopic particles into macroscopic structures may allow the fabrication of complex materials, but general strategies to provide a wide variety of structures are lacking. Khalilet al. develop a colloidal assembly system, which can be tuned to provide over 20 different pre-programmed structures.

    • Karim S. Khalil
    • , Amanda Sagastegui
    •  & Benjamin B. Yellen

  • Article |

    The kinetics of chemical reactions occurring within confined volumes is relevant to a range of systems, including biological cells. This study examines the kinetics of reaction networks, and finds that below a critical volume there may be pairs of species whose relative concentrations invert.

    • Rajesh Ramaswamy
    • , Nélido González-Segredo
    •  & Ramon Grima

  • Article
    | Open Access

    Cell-penetrating peptides can deliver molecular cargoes into living cells, and cross biological membranes by transduction—a non-endocytic mechanism. Here, the transduction efficiency of cyclic arginine-rich peptides is shown to be higher than that of more flexible linear peptides.

    • Gisela Lättig-Tünnemann
    • , Manuel Prinz
    •  & M. Cristina Cardoso

  • Article |

    The detailed interactions of membrane proteins with their lipid environment are poorly understood. Sonntaget al. use low-resolution X-ray crystallographic data and molecular dynamics simulations to study the manner in which the sarcoendoplasmic reticulum Ca2+–ATPase adapts to different membrane environments.

    • Yonathan Sonntag
    • , Maria Musgaard
    •  & Lea Thøgersen

  • Article |

    Melting-related phenomena are of fundamental and applied interest, but the melting theory is poorly understood. Levitas and Samani develop an advanced phase-field theory of melting coupled to mechanics that resolves existing contradictions and reveals the features of melting phenomena.

    • Valery I Levitas
    •  & Kamran Samani

  • Article
    | Open Access

    Electron–hole exchange interaction is an intrinsic property of semiconductors, which affects their fine structure. Brovelliet al. demonstrate a nanoengineering-based approach that provides control over the exchange interaction energy at nearly constant emission energy, which cannot be carried out using core-only nanocrystals.

    • S. Brovelli
    • , R.D. Schaller
    •  & V.I. Klimov

  • Article |

    The formation of hydrophilic protein–protein interactions cannot be explained by charge–charge interactions. Here, molecular simulations reveal that water forms an adhesive hydrogen-bonded network between proteins, stabilizing intermediate states before the bound complex forms.

    • Mazen Ahmad
    • , Wei Gu
    •  & Volkhard Helms

  • Article |

    The unusual magnetic fields of Uranus and Neptune are important considerations when developing hydrodynamic models of the planetary interiors. In this study, molecular dynamics simulations are used to study how chemical processes could create the interior structures predicted from the planets' magnetic fields.

    • Ricky Chau
    • , Sebastien Hamel
    •  & William J. Nellis

  • Article |

    The interiors of outer solar planets are believed to contain water–methane mixtures that are subject to extreme pressures. Lee and Scandolo use molecular dynamics simulations to show that at high pressures there can be enhanced mixing and ionization, with consequences for the origin of the planetary magnetic field.

    • Mal-Soon Lee
    •  & Sandro Scandolo

  • Article |

    The spatial scale over which metal–insulator transitions happen is not known, despite the importance of this phenomenon in basic and applied research. The authors show that in chromium-doped V2O3, with decreasing temperature, microscopic metallic domains coexist with an insulating background.

    • S. Lupi
    • , L. Baldassarre
    •  & M. Marsi

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