Chemical physics articles within Nature Communications

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  • Article
    | Open Access

    The dynamics of liquid water is rich due to its complex, highly disordered hydrogen-bond network, which hasn’t been fully understood. Perakis et al. measure water dynamics at sub-100 fs and show that it cannot be described by simple thermal motion due to the build-up of tetrahedral structures upon supercooling.

    • Fivos Perakis
    • , Gaia Camisasca
    •  & Anders Nilsson

  • Article
    | Open Access

    Graphene with nanowindows can have 1000 times higher permeability and four times the selectivity for air separation than conventional membranes, Vallejos-Burgos et al. reveal by molecular simulation, due to flexibility at the nanoscale and thermal vibrations of the nanowindows' functional groups.

    • Fernando Vallejos-Burgos
    • , François-Xavier Coudert
    •  & Katsumi Kaneko

  • Article
    | Open Access

    Liquid water molecules are in constant vibrational motion, but probing how their local behaviour influences collective dynamics remains a challenge. Here, the authors present terahertz-infrared spectroscopy to elucidate coupling of the O-H stretch vibration to collective, delocalized intermolecular modes.

    • Maksim Grechko
    • , Taisuke Hasegawa
    •  & Mischa Bonn

  • Article
    | Open Access

    Hydrogenation is an effective way to tune the property of metal oxides. Here, the authors report a simple approach to hydrogenate VO2 in acid solution under ambient conditions by placing a small piece of low workfunction metal on VO2 surface.

    • Yuliang Chen
    • , Zhaowu Wang
    •  & Yi Luo

  • Article
    | Open Access

    In liquid–liquid systems, Marangoni effects induced by surface tension gradients may result in the formation of peculiar self-assembled patterns. Wodlei et al. utilize this effect to draw a ‘flower’ by letting an oil droplet evaporate on an aqueous substrate in the presence of a cationic surfactant.

    • F. Wodlei
    • , J. Sebilleau
    •  & V. Pimienta

  • Article
    | Open Access

    Glass formers show dynamics over a broad range of timescales, presenting a hurdle to understanding the glass transition. Here, the authors find that the dynamics of glass-forming liquids are governed by the same mechanisms over different timescales, effectively reducing the phase diagram from two to one dimension.

    • H. W. Hansen
    • , A. Sanz
    •  & K. Niss

  • Article
    | Open Access

    Lateral structuring of the chemical composition of nanowires can enhance their functionality for photoconductive devices. Here, the authors fabricate CdSe/Cu2Se nanowire heterojunctions with atomically sharp interfaces and epitaxial relationships by a masked cation exchange approach.

    • Sedat Dogan
    • , Stefan Kudera
    •  & Roman Krahne

  • Article
    | Open Access

    Nuclear magnetic resonance (NMR) spectroscopy is a powerful technique with an inherently low sensitivity. Here, the authors present a combination of microcoils with photo-chemically induced dynamic nuclear polarization to boost NMR sensitivity down to sub-picomole detection limits.

    • Miguel Mompeán
    • , Rosa M. Sánchez-Donoso
    •  & M. Victoria Gomez

  • Article
    | Open Access

    Heterogeneous nucleation is a process that mediates the birth of many crystalline materials, but is not fully understood. Here, the authors show that the study of precritical cluster fluctuations paves new ways for the identification of polymorphism, polymorphic control and theoretical modeling.

    • Martin Fitzner
    • , Gabriele C. Sosso
    •  & Angelos Michaelides

  • Article
    | Open Access

    Electron-electron correlation is a complex and interesting phenomenon that occurs in multi-electron systems. Here, the authors demonstrate the imaging of the correlated two-electron wave function in hydrogen molecule using the coincident detection of the electron and proton after the photoionization.

    • M. Waitz
    • , R. Y. Bello
    •  & R. Dörner

  • Article
    | Open Access

    A deeper understanding of the mechanics of molecular machines is limited by the fast motions which are in the nanosecond or picosecond timescale. Here the authors present a real-time observation of structural changes in a rotaxane-based molecular shuttle by transient two-dimensional infrared spectroscopy.

    • Matthijs R. Panman
    • , Chris N. van Dijk
    •  & Sander Woutersen

  • Article
    | Open Access

    Copper nanoparticles are susceptible to oxidation in air, which limits their applications. Here, the authors reveal correlations between the stability of a Cu nanoparticle and the structure of its passivating ligand, finding that short chain thiols are surprisingly more effective at retarding oxidation than longer chain ones.

    • G. Dinesha M.R. Dabera
    • , Marc Walker
    •  & Ross A. Hatton

  • Article
    | Open Access

    Vibrational excitations are a fingerprint of molecule–surface interactions, but knowing how they scale across materials is tricky. Here, the authors discover correlations between the vibrational frequencies of adsorbates on transition metals, developing a predictive theory to allow interpretation of complex experimental spectra.

    • Joshua L. Lansford
    • , Alexander V. Mironenko
    •  & Dionisios G. Vlachos

  • Article
    | Open Access

    Coherent coupling in soft matter, controlled by nanoscale morphology, plays an important role in charge generation and recombination in optoelectronics. Eder et al. show how to reversibly switch between H- and J-type coupling in conjugated polymer aggregates, leading to tunable photoluminescence.

    • Theresa Eder
    • , Thomas Stangl
    •  & Jan Vogelsang

  • Article
    | Open Access

    Space-charges in polycrystalline materials can drive segregation of dopants, however an in-depth understanding of this process is still missing. Here, the authors show that in polycrystalline perovskites the space-charge segregation and interfacial structure are nearly identical irrespective of the interface type.

    • Hye-In Yoon
    • , Dong-Kyu Lee
    •  & Sung-Yoon Chung

  • Article
    | Open Access

    Whilst polymer collapse in a single poor solvent is well understood, polymer swelling in mixtures of two repulsive solvents is surprising. Here, the authors unveil the microscopic origin of collapse-swelling-collapse behaviour, showing how it emerges at constant pressure when a balance of depletion interactions is achieved.

    • Debashish Mukherji
    • , Carlos M. Marques
    •  & Kurt Kremer

  • Article
    | Open Access

    Binding and unbinding kinetics are important determinants of protein-protein or small molecule protein functional interactions that can guide drug development. Here the authors exploit the multi-ensemble Markov model framework to develop a computational approach that allows the estimation of binding kinetics reaching into the seconds timescale.

    • Fabian Paul
    • , Christoph Wehmeyer
    •  & Frank Noé

  • Article
    | Open Access

    Methane dynamics at the interface of ice clathrate structures is expected to play a role in phenomena ranging from gas exchange to methane mobility in planetary cryospheres. Here, the authors observe extremely fast methane diffusion at the interface of the two most common clathrate hydrate structures.

    • Umbertoluca Ranieri
    • , Michael Marek Koza
    •  & Livia E. Bove

  • Article
    | Open Access

    Attosecond science is beginning to provide the tools to study the previously unattainable crucial first few femtoseconds of photochemical reactions. Here, the authors investigate extremely rapid population transfer via conical intersections in the excited benzene cation, both by experiment and computation.

    • M. C. E. Galbraith
    • , S. Scheit
    •  & J. Mikosch

  • Article
    | Open Access

    The cytoplasm’s crowdedness leads one to expect that cell water is different from bulk water. By measuring the rotational motion of water molecules in living cells, Tros et al. find that apart from a small fraction of water solvating biomolecules, cell water has the same dynamics as bulk water.

    • Martijn Tros
    • , Linli Zheng
    •  & Sander Woutersen

  • Article
    | Open Access

    Self-assembled systems are normally composed of incompressible building blocks, which constrain their space filling efficiency. Yu et al. show programmable, densely packed clusters using thermally expandable soft microparticles, whereby the self-assembling process is realized via a jamming transition.

    • Seunggun Yu
    • , Hyesung Cho
    •  & Chong Min Koo

  • Article
    | Open Access

    Heterogeneous oxidation of bromide in atmospheric aqueous environments has long been suspected to be accelerated at the interface between aqueous solution and air. Here, the authors provide spectroscopic, kinetic and theoretical evidence for a rate limiting, surface active ozonide formed at the interface.

    • Luca Artiglia
    • , Jacinta Edebeli
    •  & Markus Ammann

  • Article
    | Open Access

    The timescale of isomerization in molecules involving ultrafast migration of constituent atoms is difficult to measure. Here the authors report that sub-100 fs isomerization time on acetylene dication in lower electronic states is not possible and point to misinterpretation of recent experimental results.

    • Zheng Li
    • , Ludger Inhester
    •  & Todd J. Martinez

  • Article
    | Open Access

    Improving platinum as an oxidation catalyst requires understanding its structure under catalytic conditions. Here, the authors discover that catalytically important surface oxides form only when Pt is exposed to high pressure and temperature, highlighting the need to study catalysts in realistic environments.

    • Matthijs A. van Spronsen
    • , Joost W. M. Frenken
    •  & Irene M. N. Groot

  • Article
    | Open Access

    Charge transfer at molecule-metal interfaces affects the overall physical and magnetic properties of organic-based devices, and ultimately their performance. Here, the authors report evidence of a pronounced charge transfer involving nickel tetraphenyl porphyrin molecules adsorbed on copper.

    • Giovanni Zamborlini
    • , Daniel Lüftner
    •  & Claus Michael Schneider

  • Article
    | Open Access

    The force required to break a chemical bond is related both to the bond strength and the rate at which force is applied, however recent experiments on gold nanowires have challenged this view. Here, the authors perform breaking experiments on single gold-gold bonds and propose a solution to the apparent paradox.

    • Ilya V. Pobelov
    • , Kasper Primdal Lauritzen
    •  & Gemma C. Solomon

  • Article
    | Open Access

    While noble gases can be trapped in 3D porous structures, immobilizing them on 2D surfaces represents a formidable challenge. Here, the authors cage individual argon atoms in 2D model zeolite frameworks at room temperature, providing exciting opportunities for the fundamental study of isolated noble gas atoms using surface science methods.

    • Jian-Qiang Zhong
    • , Mengen Wang
    •  & J. Anibal Boscoboinik

  • Article
    | Open Access

    Many photo-induced processes such as photosynthesis occur in organic molecules, but their femtosecond excited-state dynamics are difficult to track. Here, the authors exploit the element and site selectivity of soft X-ray absorption to sensitively follow the ultrafast ππ*/nπ* electronic relaxation of hetero-organic molecules.

    • T. J. A. Wolf
    • , R. H. Myhre
    •  & M. Gühr

  • Article
    | Open Access

    The competition between chemical reactions critically affects our natural environment and the synthesis of new materials. Here, the authors present an approach to directly image distinct fingerprints of essential organic reactions and monitor their competition as a function of steric substitution.

    • Eduardo Carrascosa
    • , Jennifer Meyer
    •  & Roland Wester

  • Article
    | Open Access

    As ternary perovskite-type oxides are increasingly used in fuel cells and catalysis, greater understanding of their surface chemical properties is required. Here the authors report a pronounced ordering of hydroxyls on the cleaved (001) surface of Ca3Ru2O7 perovskite induced by O-octahedral rotation and tilt.

    • Daniel Halwidl
    • , Wernfried Mayr-Schmölzer
    •  & Ulrike Diebold

  • Article
    | Open Access

    The general consensus is that random walking, such as Brownian motion, follows a linear dependence of diffusion motions with time. Here, the authors show that random motion of macromolecules in an isotropic fluid could be governed by non-random dynamics that are only detectable in their relative motions.

    • Maged F. Serag
    •  & Satoshi Habuchi

  • Article
    | Open Access

    DNA-templated silver nanoclusters possess desirable optical properties, but their excited state dynamics remain poorly understood. Here the authors show that intracluster relaxations in such clusters are strongly coupled to a vibrational mode, resulting in ultrafast concerted transfer of population and coherence between excited states.

    • Erling Thyrhaug
    • , Sidsel Ammitzbøll Bogh
    •  & Donatas Zigmantas

  • Article
    | Open Access

    Identifying pathways and transition states is critical to understanding chemical and biological reactions. Here, the authors introduce a capable computational approach using conformational space annealing to find multiple reaction pathways via global optimization of the Onsager-Machlup action.

    • Juyong Lee
    • , In-Ho Lee
    •  & Bernard R. Brooks

  • Article
    | Open Access

    Ultrafast nonadiabatic chemical dynamics during molecular photo-transformations remain challenging to describe since electronic/nuclear configurations are coupled. Here the authors use time-resolved X-ray absorption spectroscopy to probe the light-induced spin-state trapping dynamics of [Fe(bpy)3]2+beyond the Born-Oppenheimer approximation.

    • Henrik T. Lemke
    • , Kasper S. Kjær
    •  & Marco Cammarata

  • Article
    | Open Access

    Understanding ice nucleation is important for the development of accurate cloud models. Here Biet al. show that sharp wedges can enhance ice nucleation both when the wedge geometry matches the ice lattice and when such matching is absent, in which case nucleation is promoted by topological defects.

    • Yuanfei Bi
    • , Boxiao Cao
    •  & Tianshu Li

  • Article
    | Open Access

    The link between hydrogen bonding and the optical properties of water has been debated for many years, but not fully understood. Here, the authors report vacuum ultraviolet absorption spectra for subcritical and supercritical water, providing insight into the electronic structure of water and its relation to hydrogen bonding.

    • Timothy W. Marin
    • , Ireneusz Janik
    •  & Daniel M. Chipman

  • Article
    | Open Access

    Organic semiconductors with long spin lifetime hold promise for future spintronics devices that can process and store information. Here, Schottet al. perform a systematic study of the strength of spin-orbit coupling and its effect on spin lifetime over 32 promising molecules with high charge mobility.

    • Sam Schott
    • , Erik R. McNellis
    •  & Henning Sirringhaus

  • Article
    | Open Access

    The ability to electrically control magnetism could enable a new generation of low-power electronic devices. Here the authors show that charging and discharging of supercapacitors are powerful tools to achieve reversible above-room-temperature magnetoelectric effects.

    • Alan Molinari
    • , Philipp M. Leufke
    •  & Horst Hahn

  • Article
    | Open Access

    The rotational orientation of a molecule plays a fundamental role in molecule-surface collisions, yet is difficult to study. Here, the authors present a general approach for controlling and resolving molecular rotational orientation and apply it to study H2scattering from flat and stepped copper surfaces.

    • Oded Godsi
    • , Gefen Corem
    •  & Gil Alexandrowicz

  • Article
    | Open Access

    Ice recrystallization is important for a range of research fields, both applied and fundamental, however the effect of ions on this process is not well known. Here the authors discover an ion-specific Hofmeister type effect on ice recrystallization, using this phenomenon to prepare porous materials with tuneable pore sizes.

    • Shuwang Wu
    • , Chongqin Zhu
    •  & Jianjun Wang

  • Article
    | Open Access

    The search for brighter emitting materials is essential to the development of OLED devices. Etheringtonet al. show how the presence of two regioisomers of a donor-acceptor-donor thermally-activated delayed fluorescence molecule affects the device efficiency, with one acting as a triplet quencher.

    • Marc K. Etherington
    • , Flavio Franchello
    •  & Andrew P. Monkman

  • Article
    | Open Access

    Photon upconversion methods demonstrated thus far involve challenging requirements. Here Weingartenet al. demonstrate a mechanism called cooperative energy pooling, in which multiple photoexcited sensitizers resonantly and simultaneously transfer their energies to a higher-energy state on a single acceptor.

    • Daniel H. Weingarten
    • , Michael D. LaCount
    •  & Sean E. Shaheen

  • Article
    | Open Access

    Electronic and vibrational correlations report on the dynamics and structure of molecular species, yet revealing these correlations experimentally is challenging. Here the authors develop a method called GAMERS that probes correlations between states within the vibrational and electronic manifold with quantum coherence selectivity.

    • Austin P. Spencer
    • , William O. Hutson
    •  & Elad Harel

  • Article
    | Open Access

    Single molecule magnets exhibit faster spin relaxation rates than expected from models based on tunnelling through the relaxation barrier. Here, the authors show, using first principles calculations, that anharmonic spin-phonon interactions may explain the under-barrier spin relaxation.

    • Alessandro Lunghi
    • , Federico Totti
    •  & Stefano Sanvito

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