Chemistry articles within Nature Communications

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  • Article
    | Open Access

    Molten lithium cannot spread onto the lithiophobic substrate, hindering the production and application of lithium metal anodes. Here, the authors show a general chemical strategy to tune the wettability by forming new chemical bonds through the reactions with various organic coatings or elemental additives.

    • Shu-Hua Wang
    • , Junpei Yue
    •  & Yu-Guo Guo

  • Article
    | Open Access

    Here the authors show that illumination of a lithium manganese oxide cathode can induce efficient charge-separation and electron transfer processes, thus giving rise to a new type of fast lithium-ion battery charging.

    • Anna Lee
    • , Márton Vörös
    •  & Christopher S. Johnson

  • Article
    | Open Access

    Retrofitting is recognized as a powerful tool to control the structure and the corresponding functionality in MOFs. Here, the authors develop a low-cost computational framework to guide experimentalists for retrofitting experiments in MOFs and test it on the prototypical Cu3BTC2 MOF.

    • Christian Schneider
    • , David Bodesheim
    •  & Gregor Kieslich

  • Article
    | Open Access

    The structures and dynamics of large proteins can be studied with methyl-based NMR but peak assignment is still challenging. Here the authors present MethylFLYA that allows automated assignment of methyl groups and apply it to five proteins with molecular weights in the range from 28 to 358 kDa.

    • Iva Pritišanac
    • , Julia M. Würz
    •  & Peter Güntert

  • Article
    | Open Access

    The performance of electrocatalysts for the renewable production of hydrogen is currently limited due to the difficulty of materials design. We show that tailoring the electronic structure under applied reductive bias is key to optimal electrocatalytic performance of a 2D chalcogenide material.

    • Jessica C. McGlynn
    • , Torben Dankwort
    •  & Alexey Y. Ganin

  • Article
    | Open Access

    Fluoroalkylation of C-H bonds is a class of reaction highly sought after in medicinal chemistry. Here, the authors report a regioselective organophotoredox-catalyzed, trifluoromethylthiolation of benzylic C-H bonds for a wide variety of alkyl (hetero)arenes, and demonstrate its utility in continuous flow.

    • Wentao Xu
    • , Wenliang Wang
    •  & Chengjian Zhu

  • Article
    | Open Access

    The development of lightweight and safe hydrogen carrier materials is desirable for hydrogen energy storage and release. Here, authors prepare hydrogen boride nanosheets and observe hydrogen gas production induced by light irradiation.

    • Reiya Kawamura
    • , Nguyen Thanh Cuong
    •  & Masahiro Miyauchi

  • Article
    | Open Access

    Copper-oxygen species in organometallic complexes and enzymes are involved in many oxidation reactions. Here, the authors synthesize a macrocycle-protected mixed valence Cu(I/II) cluster with an unusually strong oxidation capacity and apply it to hydrogen atom transfer reactions with inert hydrocarbons.

    • Siqi Zhang
    •  & Liang Zhao

  • Article
    | Open Access

    While noble metal usage in catalysis is ubiquitous, the metals’ scarcity necessitates new materials designs for efficient utilization. Here, authors report a general strategy to prepare amorphous noble metal nanosheets and find the nanomaterials to act as efficient water-splitting electrocatalysts.

    • Geng Wu
    • , Xusheng Zheng
    •  & Yadong Li

  • Article
    | Open Access

    Nanoconfinement effects on changing molecular transport and reaction kinetics in heterogeneous catalysis have been widely recognized. Here, the authors design a core-shell nanocatalyst with aligned linear nanopores to uncover nanoconfinement effects on catalytic activity and adsorption strength by single molecule imaging.

    • Bin Dong
    • , Yuchen Pei
    •  & Ning Fang

  • Article
    | Open Access

    Peptide self-assembly into fibres is prevalent in nature in normal tissue and in degenerative diseases. Here, the authors report on the coupling of liquid cell TEM with MALDI-imaging mass spectrometry to study processes of peptide fibre formation, in solution, in real time with nanoscale resolution.

    • Mollie A. Touve
    • , Andrea S. Carlini
    •  & Nathan C. Gianneschi

  • Article
    | Open Access

    Metal-mediated base pairs expand the repertoire of nucleic acid structures and dynamics. Here, the authors prepared a metallo-DNA duplex including two C-Hg(II)-T base pairs separated by six normal Watson-Crick base pairs and investigated its solution structure and dynamics using NMR spectroscopy.

    • Olivia P. Schmidt
    • , Simon Jurt
    •  & Nathan W. Luedtke

  • Article
    | Open Access

    Nanoscale biological assemblies play crucial roles in all living systems and display a variety of chemical functionalities. Here the authors show that it is possible to replicate some of the biochemical functions in similarly-sized assemblies made from inorganic nanoparticles.

    • Si Li
    • , Juan Liu
    •  & Nicholas A. Kotov

  • Article
    | Open Access

    Currently there are no therapeutics for long lasting central nervous system injuries, that can address the complex injury cascade that develops over years. Here the authors report biomaterial scaffolds that release 17β-estradiol (E2) at nanomolar concentrations over the course of 1–10 years via slow hydrolysis in vitro.

    • Anthony R. D’Amato
    • , Devan L. Puhl
    •  & Edmund F. Palermo

  • Article
    | Open Access

    The cooperative motion of artificial molecular machines has led to materials that respond to light with changing shape but also with softening. Here the authors describe a phase-heterogeneous liquid crystal material in which the action of molecular switches leads to morphing and stiffening, by enhancement of interfacial tension.

    • Federico Lancia
    • , Alexander Ryabchun
    •  & Nathalie Katsonis

  • Article
    | Open Access

    The electro-oxidative synthesis of valued chemicals offers to enhance the overall efficiency and economic viability of renewable electrosynthesis systems. Here, the authors use dopant-tuned catalysts to promote the electrosynthesis of dimethyl carbonate from CO and methanol via oxidative carbonylation.

    • Tao-Tao Zhuang
    • , Dae-Hyun Nam
    •  & Edward H. Sargent

  • Article
    | Open Access

    Designing materials with large thermal expansion is highly desirable to fabricate microscale devices. The authors report unusually large anisotropic negative and positive thermal expansion in a simple crystalline material, through temperature-driven orientation of imidazole cations acting as molecular wheels.

    • Zi-Shuo Yao
    • , Hanxi Guan
    •  & Jun Tao

  • Article
    | Open Access

    Room temperature rechargeable sodium sulfur batteries are promising for next-generation energy storage systems, but their development is limited by polysulfide dissolution and slow kinetics. Here the authors report a cathode that serves as a multifunctional sulfur host and imparts enhanced performance.

    • Zichao Yan
    • , Jin Xiao
    •  & Shi-Xue Dou

  • Article
    | Open Access

    Dynamic hydrogels with controllable properties are of interest for a range of applications. Here, the authors report on a DNA hydrogel system which can be tailored to have reversible mechanical changes, reversible shape changes, is self-healing and can be used for controlled release applications.

    • Liang Yue
    • , Shan Wang
    •  & Itamar Willner

  • Article
    | Open Access

    The authors report the synthesis of an enantiomeric block co-beta-peptide that kills methicillin-resistant Staphylococcus aureus, including biofilm and persister bacterial cells, and disperses biofilms. The copolymer displays antibacterial activity in human ex vivo and mouse in vivo infection models without toxicity.

    • Kaixi Zhang
    • , Yu Du
    •  & Mary B. Chan-Park

  • Article
    | Open Access

    The properties of water under confinement are significantly altered with respect to the bulk phase. Here the authors use infrared spectroscopy and many-body molecular dynamics simulations to show the structure and dynamics of confined water as a function of relative humidity within a metal-organic framework.

    • Adam J. Rieth
    • , Kelly M. Hunter
    •  & Francesco Paesani

  • Article
    | Open Access

    Dynamic polymer materials with reversible covalent bonds can reorganize their macromolecular architectures, and thus produce a macroscopic response to the environment. Here, the authors show dynamic covalent polyureas formed by a polyaddition reaction between pyrazoles and diisocyanates at ambient temperature in the absence of a catalyst.

    • Wen-Xing Liu
    • , Zhusheng Yang
    •  & Jian Xu

  • Article
    | Open Access

    Indole oxidation represents a fundamental organic transformation delivering valuable nitrogen compounds. Here, the authors report a general halide catalysis protocol applied to three classes of oxidation reactions of indoles with oxone as a sustainable terminal oxidant.

    • Jun Xu
    • , Lixin Liang
    •  & Rongbiao Tong

  • Article
    | Open Access

    Sinapate esters are promising nature-inspired sunscreen and antioxidant agents but their photoisomerization may lead to ineffective or harmful species. Here the authors propose a symmetric ester with indistinguishable trans and cis isomers and prove its effectiveness by optical spectroscopies on a skin mimic.

    • Michael D. Horbury
    • , Emily L. Holt
    •  & Vasilios G. Stavros

  • Article
    | Open Access

    While main group elements possess four valence orbitals that are accessible for bonding, quadruple bonding to main group elements is very rarely observed. Here the authors report that boron is able to form four bonding interactions with iron in the BFe(CO)3- anion complex.

    • Chaoxian Chi
    • , Jia-Qi Wang
    •  & Jun Li

  • Article
    | Open Access

    Reversibility of peptide hydrogen bonded supramolecular assemblies makes them tunable but highly dynamic and prone to disassembly at the low concentration. Here the authors show a secondary hydrophobic interaction, near the peptide core that stabilises the peptide bonds, without losing the solubility of the systems in aqueous conditions.

    • Julia Y. Rho
    • , Henry Cox
    •  & Sébastien Perrier

  • Article
    | Open Access

    While aluminosilicate zeolites are of interest for many applications, the affect of water on zeolite stability in mild aqueous conditions has yet to be established. Here, using ab initio calculations and NMR spectroscopy, the authors show that covalent bonds in the zeolite chabazite are labile when in contact with neutral liquid water.

    • Christopher J. Heard
    • , Lukas Grajciar
    •  & Russell E. Morris

  • Article
    | Open Access

    Strong coupling of molecular vibrations to an optical cavity may catalyze thermally activated reactions, showcasing the potential of polariton chemistry. Here, the authors provide a theoretical framework explaining the chemical kinetics deriving from transit through polaritonic and dark states.

    • Jorge A. Campos-Gonzalez-Angulo
    • , Raphael F. Ribeiro
    •  & Joel Yuen-Zhou

  • Article
    | Open Access

    Assessing catalytic mechanisms using DFT calculations greatly aids catalyst design, but is impractical for large molecules. Here the authors develop a statistical learning-based thermochemical model for estimating adsorption of organics onto metals, retaining DFT accuracy while reducing the number of calculations by a factor of 20.

    • Rodrigo García-Muelas
    •  & Núria López

  • Article
    | Open Access

    The orientation of a molecule on a surface affects many processes, so the ability to control single-molecule rotation could be powerful. Here, the authors use the electric field from a scanning tunneling microscope tip to precisely induce unidirectional rotation of a polar molecule, allowing visualization of the molecule’s internal dipole moment.

    • Grant J. Simpson
    • , Víctor García-López
    •  & Leonhard Grill

  • Article
    | Open Access

    Practical calculations of molecular inelastic collisions are computationally very demanding. Here the authors use full-dimensional quantum scattering to calculate energy transfer probabilities in inelastic collision between hydrogen fluoride molecules successfully checked by available experimental vibrational quenching rate.Practical calculations of molecular inelastic collisions are computationally very demanding. Here the authors use full-dimensional quantum scattering to calculate energy transfer probabilities in inelastic collision between hydrogen fluoride molecules successfully checked by available experimental vibrational quenching rate.

    • Dongzheng Yang
    • , Jing Huang
    •  & Daiqian Xie

  • Article
    | Open Access

    Understanding vibrational energy transfer in macromolecules has been challenging to both theory and experiment. Here the authors use non-equilibrium molecular dynamics to reveal the relationship between heat transport in a model peptide, emergent nonlinearity, and the underlying free energy landscape.

    • Justin E. Elenewski
    • , Kirill A. Velizhanin
    •  & Michael Zwolak

  • Article
    | Open Access

    Although bistability is common in biology, it is very difficult to design de novo into synthetic systems. Here, the authors present an experimental and theoretical analysis of a chemical network that displays bistable behavior under certain far-from-equilibrium conditions, and map the parameter space in which bistability operates.

    • Indrajit Maity
    • , Nathaniel Wagner
    •  & Gonen Ashkenasy

  • Article
    | Open Access

    Designer Receptors Exclusively Activated by Designer Drugs (DREADDs) are a powerful tool for neuroscience, but the standard DREADD ligand, CNO, has significant drawbacks. Here the authors report two novel high-potency DREADD ligands and a novel DREADD radiotracer for imaging purposes.

    • Jordi Bonaventura
    • , Mark A. G. Eldridge
    •  & Michael Michaelides

  • Article
    | Open Access

    The mechanism of nonadiabatic electron transfer in molecular systems is an important research topic for understanding various chemical reactions. Thomas et al. quantify resonant charge transport through single-molecule junctions as a model system for examining quantum and Marcus theories.

    • James O. Thomas
    • , Bart Limburg
    •  & Jan A. Mol

  • Article
    | Open Access

    Confined fluids in porous media exhibit different behaviors in large and small pores, the crossover between the two regimes being not well understood. Here the authors show, by experiments and simulations, that capillarity is reminiscent even for very small pore diameters, providing a unified picture.

    • Irena Deroche
    • , T. Jean Daou
    •  & Benoit Coasne

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