Theoretical chemistry articles within Nature

Featured

  • Article |

    A computational model generates conformational ensembles of 28,058 intrinsically disordered proteins and regions (IDRs) in the human proteome and sheds light on the relationship between sequence, conformational properties and functions of IDRs.

    • Giulio Tesei
    • , Anna Ida Trolle
    •  & Kresten Lindorff-Larsen

  • Article |

    The initial steps of the ion solvation process are observed for the solvation of a single sodium ion in liquid helium, opening possibilities for benchmarking theoretical descriptions of ion solvation.

    • Simon H. Albrechtsen
    • , Constant A. Schouder
    •  & Henrik Stapelfeldt

  • Article |

    Heterogeneous geminal-atom catalysts, which pair single-atom sites in specific coordination and spatial proximity, offer a new avenue for the sustainable manufacture of fine chemicals.

    • Xiao Hai
    • , Yang Zheng
    •  & Jiong Lu

  • Article |

    An algorithm has been developed that can provably predict the lowest energy structure of crystalline materials using a combination of combinatorial optimization and integer programming.

    • Vladimir V. Gusev
    • , Duncan Adamson
    •  & Matthew J. Rosseinsky

  • Article
    | Open Access

    Measurements of  isomerization rates  of CO isotopologues on an NaCl surface show a nonmonotonic mass dependence that arises from  resonantly enhanced cross-barrier coupling, or ‘tunnelling gateways’, which  are intrinsic to condensed-phase tunnelling.

    • Arnab Choudhury
    • , Jessalyn A. DeVine
    •  & Alec M. Wodtke

  • Article
    | Open Access

    A hybrid quantum-classical algorithm for solving many-electron problems is developed, enabling the simulation, with the aid of 16 qubits on a quantum processor, of chemical systems with up to 120 orbitals.

    • William J. Huggins
    • , Bryan A. O’Gorman
    •  & Joonho Lee

  • Article |

    Common aromatic rings, such as anilines, arylboronic acids and aryl halides, can be opened up and converted to alkenyl nitriles through carbon–carbon bond cleavage using a copper catalyst.

    • Xu Qiu
    • , Yueqian Sang
    •  & Ning Jiao

  • Article |

    Machine learning models enable atomistic simulations of phase transitions in amorphous silicon, predict electronic fingerprints, and show that the pressure-induced crystallization occurs over three distinct stages.

    • Volker L. Deringer
    • , Noam Bernstein
    •  & Stephen R. Elliott

  • Article |

    A method for the site-selective C–H borylation of arenes and heteroarenes is described, in which BBr3 acts as both a reagent and a catalyst.

    • Jiahang Lv
    • , Xiangyang Chen
    •  & Zhuangzhi Shi

  • Letter |

    Structural and biophysical studies reveal that low-barrier hydrogen bonds enable long-range communication between the active sites of multimeric enzymes and synchronise catalysis.

    • Shaobo Dai
    • , Lisa-Marie Funk
    •  & Kai Tittmann

  • Letter |

    Ab initio calculations are used to determine the contribution of quantum fluctuations to the crystal structure of the high-pressure superconducting phase of H3S and D3S; the quantum nature of the proton is found to fundamentally change the superconducting phase diagram of H3S.

    • Ion Errea
    • , Matteo Calandra
    •  & Francesco Mauri

  • Letter |

    Some peptoids—synthetic structural relatives of polypeptides—can assemble into two-dimensional nanometre-scale sheets; simulations and experimental measurements show that these nanosheets contain a motif unique to peptoids, namely zigzag Σ-strands, which interlock and enable the nanosheets to extend in two dimensions only.

    • Ranjan V. Mannige
    • , Thomas K. Haxton
    •  & Stephen Whitelam

  • Letter |

    Scanning tunnelling microscopy reveals that molecules of ferrocenecarboxylic acid can self-assemble into quasicrystal monolayers containing highly unusual cyclic hydrogen-bonded pentamers; this molecular framework could form the basis of a large range of supramolecular assemblies.

    • Natalie A. Wasio
    • , Rebecca C. Quardokus
    •  & S. Alex Kandel

  • Article |

    Recent developments that reduce the computational cost and scaling of wavefunction-based quantum-chemical techniques open the way to the successful application of such techniques to a variety of real-world solids.

    • George H. Booth
    • , Andreas Grüneis
    •  & Ali Alavi

  • News & Views |

    The signature of the self-interactions that a colloid in solution undergoes has been observed. The observation has implications for single-particle studies of soft matter and biological systems. See Letter p.85

    • Ulrich F. Keyser

  • News & Views |

    A combination of vibrational spectroscopy and molecular calculations reveals that only the surface layer of water at the interface with air has a distinctly different structure from the bulk liquid. See Letter p.192

    • Pavel Jungwirth

  • Letter |

    The mechanism of action of general anaesthetics is poorly understood, although there is some evidence that their principal protein targets are pentameric ligand-gated ion channels (pLGICs). Here, the X-ray crystal structures of propofol and desflurane bound to a bacterial homologue of the pLGIC family are solved. The structures reveal a common binding site for these two anaesthetics in the upper part of the transmembrane domain of each protomer.

    • Hugues Nury
    • , Catherine Van Renterghem
    •  & Pierre-Jean Corringer

  • Letter |

    The X-ray crystal structure of the human β2 adrenergic receptor, a G-protein-coupled receptor (GPCR), covalently bound to a small-molecule agonist is solved. Comparison of this structure with structures of this GPCR in an inactive state and in an antibody-stabilized active state reveals how binding events at both the extracellular and intracellular surfaces stabilize the active conformation of the receptor. Molecular dynamics simulations suggest that the agonist-bound active state spontaneously relaxes to an inactive-like state in the absence of a G protein.

    • Daniel M. Rosenbaum
    • , Cheng Zhang
    •  & Brian K. Kobilka

  • Letter |

    The exciton state in semiconductors, where an electron and hole are paired, has been studied extensively, but the properties of exciton states involving three or more charged particles are largely unknown. These authors use a challenging spectroscopy technique to generate and characterize biexcitons, triexcitons and other, unbound, correlations in a gallium arsenide nanostructure. It was previously unknown whether triexcitons, which involve correlations between six particles, can exist at all.

    • Daniel B. Turner
    •  & Keith A. Nelson

  • Letter |

    Attosecond (10−18 s) laser pulses make it possible to peer into the inner workings of atoms and molecules on the electronic timescale — phenomena in solids have already been investigated in this way. Here, an attosecond pump–probe experiment is reported that investigates the ionization and dissociation of hydrogen molecules, illustrating that attosecond techniques can also help explore the prompt charge redistribution and charge localization that accompany photoexcitation processes in molecular systems.

    • G. Sansone
    • , F. Kelkensberg
    •  & M. J. J. Vrakking

  • Letter |

    Stop codons in messenger RNA define when a protein sequence has been completely synthesized; such codons bind release factors (RFs), which cause the newly made protein to be released. Structures of RFs alone and in combination with the ribosome have been reported, but the energetics of the reaction in the presence of codons had not been determined. Here, molecular dynamics simulations of 14 termination complexes are used to define how termination is achieved and how the RFs distinguish different sequences.

    • Johan Sund
    • , Martin Andér
    •  & Johan Åqvist

  • Article |

    A quantum spin liquid is a hypothetical system of spins (such as those carried by electrons), the orientations of which continue to fluctuate even at absolute zero. Theoretical and experimental evidence for the existence of such states at the microscopic level is elusive, but these authors have modelled correlated electrons arranged on a honeycomb lattice (such as in graphene), and identified the conditions under which a microscopic quantum spin liquid would be realized in two dimensions.

    • Z. Y. Meng
    • , T. C. Lang
    •  & A. Muramatsu

  • News & Views |

    Catastrophic breakage of brittle materials such as ceramics is usually triggered by the rapid spreading of cracks. Computer simulations have now cracked the three-dimensional details of this process.

    • Markus J. Buehler
    •  & Zhiping Xu

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