Chemical physics articles within Nature Communications

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  • Article
    | Open Access

    Little is known about interactions between two antiaromatic molecules. Here, the authors synthesised a cyclophane, in which two antiaromatic porphyrin moieties adopt a stacked face-to-face geometry with a distance shorter than the sum of the van der Waals radii of the atoms involved.

    • Ryo Nozawa
    • , Jinseok Kim
    •  & Hiroshi Shinokubo

  • Article
    | Open Access

    Obtainment of hydrogen-rich metal hydrides that are high-temperature superconductors has been demonstrated under very high pressure, but is still largely unexplored. Here the authors synthesize CeH9, with a structure related to solid metallic hydrogen, at relatively low pressure and without need for heating.

    • Xin Li
    • , Xiaoli Huang
    •  & Tian Cui

  • Article
    | Open Access

    Molecular movies provide crucial information of fundamental processes like energy and charge transfer, bond breaking etc. Here the authors show the time evolution of the rotational wave packet called the molecular movie of OCS molecules by Coulomb explosion imaging.

    • Evangelos T. Karamatskos
    • , Sebastian Raabe
    •  & Jochen Küpper

  • Article
    | Open Access

    Identifying reaction pathways is a major challenge in chemistry, and proves particularly difficult for surface reactions. Here the authors show that imaging the molecular orbitals with photoemission tomography provides insight into the structure of surface intermediates allowing their identification.

    • Xiaosheng Yang
    • , Larissa Egger
    •  & F. Stefan Tautz

  • Article
    | Open Access

    The survival probability of a random walker is the probability that a particular target has not been reached by time t. Here the authors produce a formula for the prefactor involved in the expression of the survival probability which is shown to hold for both Markovian and non-Markovian processes.

    • N. Levernier
    • , M. Dolgushev
    •  & T. Guérin

  • Article
    | Open Access

    Polyethers are ubiquitous in our daily lives, and display counterintuitive solubilities in water. Here the authors show, by ultrafast spectroscopies and computations, that solubility does not depend on steric factors but on the interaction of water molecules with the polymer’s charge distribution

    • Bernd Ensing
    • , Ambuj Tiwari
    •  & Sander Woutersen

  • Article
    | Open Access

    Chemical dynamics in molecules involve particle migration and bond rearrangement. Here the authors show single and double hydrogen migration in ethanol cations and dications that are generated by using intense laser pulse interaction with a jet of ethanol molecules.

    • Nora G. Kling
    • , S. Díaz-Tendero
    •  & N. Berrah

  • Article
    | Open Access

    Interfacial water plays a crucial role in mediating hydrophobic interactions. Here, the authors directly image the interfacial water organization in graphene, few-layer MoS2 and WSe2 through 3D-AFM technique to unveil that the distance between adjacent layers is about 0.30 nm larger than theoretically predicted values.

    • Manuel R. Uhlig
    • , Daniel Martin-Jimenez
    •  & Ricardo Garcia

  • Article
    | Open Access

    Although hydrodesulfurization is a key process in the chemical industry, a deep understanding of the catalyst structure under real reaction conditions is lacking. Here, the authors combine theoretical calculations with high-pressure scanning tunneling microscopy to elucidate the MoS2 catalyst structure under reaction conditions.

    • Rik V. Mom
    • , Jaap N. Louwen
    •  & Irene M. N. Groot

  • Article
    | Open Access

    The amoebae Dictyostelium have previously been observed to migrate counter to the direction of a traveling chemical wave. Here the authors demonstrate that light-activated phototactic synthetic particles move counter to the pulse direction in a way which is reminiscent of the amoebae’s behavior.

    • Celia Lozano
    •  & Clemens Bechinger

  • Article
    | Open Access

    Radiosensitisers are believed to interfere with cancer cells by dissociating upon interaction with electrons. Here the authors observe instead that the dominant path for nitroimidazolic radiosensitisers involves formation of a non-dissociated radical anion, prerequisite for their accumulation in tumour cells.

    • Rebecca Meißner
    • , Jaroslav Kočišek
    •  & Stephan Denifl

  • Article
    | Open Access

    The design of photoswitches which operate in the visible light regime, show a large separation of absorption bands and are functional in various solvents is challenging. Here the authors report Iminothioindoxyls as visible-light operated photoswitches with a band separation of 100 nm.

    • Mark W. H. Hoorens
    • , Miroslav Medved’
    •  & Wiktor Szymanski

  • Article
    | Open Access

    Carbon dioxide can dissociate via different pathways depending on the amount of available energy. Here the authors investigate carbon dioxide collisions with metal substrates and observe a pathway producing molecular oxygen, which might explain the presence of oxygen in abiotic environments.

    • Yunxi Yao
    • , Philip Shushkov
    •  & Konstantinos P. Giapis

  • Article
    | Open Access

    Understanding strong X-ray induced phenomena is important for applications of X-ray free-electron laser imaging. Here, the authors show time-resolved measurements of X-ray free-electron laser induced electronic decay of CH2I2 molecule probed with NIR pulses and identify mechanisms behind different transient states lifetimes.

    • Hironobu Fukuzawa
    • , Tsukasa Takanashi
    •  & Kiyoshi Ueda

  • Article
    | Open Access

    While cuprous oxide is a promising solar-to-fuel conversion material, photoelectrochemical devices substantially underperform. Here, the authors use femtosecond time-resolved two-photon photoemission spectroscopy to correlate photoexcited electron energetics and dynamics with performance losses.

    • Mario Borgwardt
    • , Stefan T. Omelchenko
    •  & Dennis Friedrich

  • Article
    | Open Access

    Cation-proton antiporters mediate selective ion exchange across cellular membranes to control pH, salt concentration and cell volume. Here the authors present a transition-path sampling method that overcomes the timescale gap between simulations (µs) and transport processes (s), which allows them to resolve the Na+ and H+ transport cycle of the Na+/H+ antiporter NhaP from Pyrococcus abyssi.

    • Kei-ichi Okazaki
    • , David Wöhlert
    •  & Gerhard Hummer

  • Article
    | Open Access

    Understanding the dynamics of ring polymers is challenging are despite recent progress, understanding of the nonequilibrium behavior of ring polymers has not yet been achieved. Here, the authors directly observe the flow dynamics of DNA-based rings in semidilute linear polymer solutions using single molecule techniques.

    • Yuecheng Zhou
    • , Kai-Wen Hsiao
    •  & Charles M. Schroeder

  • Article
    | Open Access

    The mechanism of the non-radiative recombination in halide perovskite nanocrystals has not been fully understood. Here Gerhard et al. resolve the contributions of individual recombination centers by photoluminescence blinking measurements and identify ion migration as the underlying mechanism.

    • Marina Gerhard
    • , Boris Louis
    •  & Ivan G. Scheblykin

  • Article
    | Open Access

    Materials with in situ reversible wettability have attractive properties for switching applications, but are a challenge to use especially for the inverse process of liquid spreading. Here, the authors propose an electrochemical strategy enabling in situ reversible superwetting conversion between underwater superoleophilicity and superoleophobicity by constructing a binary textured surface.

    • Qianbin Wang
    • , Bojie Xu
    •  & Lei Jiang

  • Article
    | Open Access

    Understanding how nuclear motions affect vibrational motions in molecular liquids remains challenging in modern condensed matter physics. Here the authors study the vibrational quantum effects in liquid water and show the sensitivity on the coherent evolution of OH bonds in core-excited states.

    • Vinícius Vaz da Cruz
    • , Faris Gel’mukhanov
    •  & Michael Odelius

  • Article
    | Open Access

    Experimental structural insight into hydration shells around nanoparticles is challenging. Here the authors use X-ray scattering and pair distribution function analysis to reveal interatomic distances in the very first adsorbed water layer as well as extended restructured layers out to 15 Å, with a bulk-like signature.

    • Sabrina L. J. Thomä
    • , Sebastian W. Krauss
    •  & Mirijam Zobel

  • Article
    | Open Access

    Ferroelectric polymers are key building blocks for flexible electronic devices, but lack functionality and ability to tune their ferroelectric response. Here the authors show a method to introduce functionality in ferroelectric polymers while preserving ferroelectricity and tune the ferroelectric response by incorporating insulating polymer chains.

    • Ivan Terzic
    • , Niels L. Meereboer
    •  & Katja Loos

  • Article
    | Open Access

    Strong molecular alignment without a laser field present is important for fundamental experiments in molecular science, but so far this has not been obtained for complex molecules. Here the authors use a shaped laser pulse to demonstrate field-free alignment of complex molecules in helium droplets.

    • Adam S. Chatterley
    • , Constant Schouder
    •  & Henrik Stapelfeldt

  • Article
    | Open Access

    Polymer dynamics at entangled conditions has generally been simplified as motions governed by the two ends of each polymer chain. Abadi et al. characterize linear and cyclic dsDNA molecules with high resolution, revealing position-dependent chain motions which cannot be described by the reptation theory.

    • Maram Abadi
    • , Maged F. Serag
    •  & Satoshi Habuchi

  • Article
    | Open Access

    Coherent multidimensional spectroscopy has greatly advanced our understanding of molecular dynamics but was so far broadly limited to complex condensed phase probes. Bruder et al. extend the method to isolated nanosystems in the gas phase and study cold molecules in a superfluid helium environment.

    • Lukas Bruder
    • , Ulrich Bangert
    •  & Frank Stienkemeier

  • Article
    | Open Access

    Nitrogen has a complex phase diagram with rich polymorphism, which is challenging to characterize due to the extreme conditions and uncertain stability ranges needed to do so. Here the authors resolve one of the most elusive phases of this model system, reporting a crystalline structure with unusual complexity.

    • Robin Turnbull
    • , Michael Hanfland
    •  & Eugene Gregoryanz

  • Article
    | Open Access

    Fast oxide ion conductors are the key materials for some technological devices. Here the authors report the creation and stabilization of oxygen vacancies in BiVO4 Scheelite with isolated tetrahedral anion structures for improved ionic conducting performance and understanding of the conduction mechanism.

    • Xiaoyan Yang
    • , Alberto J. Fernández-Carrión
    •  & Xiaojun Kuang

  • Article
    | Open Access

    Simultaneous accurate and efficient prediction of molecular properties relies on combined quantum mechanics and machine learning approaches. Here the authors develop a flexible machine-learning force-field with high-level accuracy for molecular dynamics simulations.

    • Stefan Chmiela
    • , Huziel E. Sauceda
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    The ability to stabilise colloidal suspensions in solution against salt-induced aggregation is critical to many industrial applications, but it remains challenging at high salt concentration. To overcome this problem, Lan et al. introduce a raspberry-like colloidal particle with controllable morphology.

    • Yang Lan
    • , Alessio Caciagli
    •  & Erika Eiser

  • Article
    | Open Access

    Water uptake of natural polymers is accompanied by swelling and changes in the internal structure of the polymeric system but the exact mechanism of water-uptake and swelling remained unknown. Here the authors use atom-scale simulations to identify a molecular mechanism which is responsible for hysteresis in sorption-induced swelling in natural polymers.

    • Mingyang Chen
    • , Benoit Coasne
    •  & Jan Carmeliet

  • Article
    | Open Access

    Fischer–Tropsch synthesis (FTS) is theoretically limited by Anderson–Schulz–Flory (ASF) law. Here, the authors successfully tune the selectivity of products from diesel-range hydrocarbons to gasoline-range hydrocarbons in FTS by controlling the crystallite sizes of confined cobalt, and modify the ASF law.

    • Qingpeng Cheng
    • , Ye Tian
    •  & Xingang Li

  • Article
    | Open Access

    The description of van der Waals interactions should often account for coupling with pervasive electric fields, but this effect has been omitted in atomistic simulations. Here, the authors develop a model to study the effects of external charge on long-range van der Waals interactions.

    • Andrii Kleshchonok
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    Nitrogen is a model system still presenting unknown behaviors at the pressures and temperatures typical of deep planets’ interiors. Here the authors explore, by pulsed laser heating in a diamond anvil cell and optical measurements, the metallization and non-molecular states of nitrogen in a previously unexplored domain above 1 Mbar and at 2000-7000K.

    • Shuqing Jiang
    • , Nicholas Holtgrewe
    •  & Alexander F. Goncharov

  • Article
    | Open Access

    Solid-state electrolytes may improve the performance of batteries; however, many are unstable towards metallic lithium, and little is known about the chemical evolution of the interfaces that form during cycling. Here, the authors use an operando method to map the formation and evolution of a solid-electrolyte interphase during cycling.

    • Kevin N. Wood
    • , K. Xerxes Steirer
    •  & Glenn Teeter

  • Article
    | Open Access

    Deciphering absolute configuration of individual molecules directly by visual inspection remains a highly attractive goal. Here, the authors determine the absolute configuration and orientation of a single [123]tetramantane molecule adsorbed on Cu(111) using low temperature atomic force microscopy with a CO-functionalized tip.

    • Daniel Ebeling
    • , Marina Šekutor
    •  & Peter R. Schreiner

  • Article
    | Open Access

    Nanoscale water droplets can remain liquid far below the homogenous nucleation temperature, at which bulk cooled water inevitably crystallizes. Malek et al. show that water in nanodroplets as small as a few hundred molecules reproduce the thermodynamic anomalies of bulk water. 

    • Shahrazad M. A. Malek
    • , Peter H. Poole
    •  & Ivan Saika-Voivod

  • Article
    | Open Access

    Friction plays a key role in fault slip between tectonic plates. Here, the authors demonstrate through friction experiments on calcite in brines that pressure solution at high stresses and slow sliding velocities leads to a prominent decrease in friction and therefore is a weakening mechanism in fault strength.

    • Yijue Diao
    •  & Rosa M. Espinosa-Marzal

  • Article
    | Open Access

    Ice is one of the most well-studied condensed matter systems, yet new phases are still being discovered. Here the authors report a large-scale computational study of the configuration space of water ice, creating a navigable “sketch-map” including new predicted phases as well as relationships between different structures.

    • Edgar A. Engel
    • , Andrea Anelli
    •  & Richard J. Needs

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