Chemical physics articles within Nature Communications

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  • Article
    | Open Access

    Crystalline solids are commonly associated with their hard and faceted nature. Here, the authors report the transition from hard to soft and deformable, observed in the gradual dissolution of salt crystals that harbor water in their crystalline framework.

    • Rozeline Wijnhorst
    • , Menno Demmenie
    •  & Noushine Shahidzadeh

  • Article
    | Open Access

    DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in electronic structure information not only for pure water but also for molecules dissolved in it

    • Suhwan Song
    • , Stefan Vuckovic
    •  & Kieron Burke

  • Article
    | Open Access

    In situ studies of the spatio-temporal behavior of individual well-defined nanosized compartments are paramount in heterogeneous catalysis. Here, a transition from oscillating to chaotic behaviour was observed in catalytic hydrogen oxidation on a rhodium nanocrystal serving as a model of a single catalytic particle.

    • Maximilian Raab
    • , Johannes Zeininger
    •  & Günther Rupprechter

  • Article
    | Open Access

    In heterogeneous colloidal systems, composition, shape, structure and physical properties result from the trade-off between thermodynamic and kinetic effects during nucleation and growth. Here, the authors demonstrate that kinetic and thermodynamic effects can be disentangled by careful selection of a colloidal systems and controlling phase separation in microfluidic devices

    • Hamed Almohammadi
    • , Sandra Martinek
    •  & Raffaele Mezzenga

  • Article
    | Open Access

    Obtaining experimental evidence of a liquid-liquid phase transition in supercooled water is challenging due to the rapid crystallization. Here the authors drive low-density amorphous ice to the conditions of liquid-liquid coexistence using ultrafast laser heating and observe the liquid-liquid phase transition with femtosecond x-ray laser pulses.

    • Katrin Amann-Winkel
    • , Kyung Hwan Kim
    •  & Anders Nilsson

  • Article
    | Open Access

    The abundances of small Polycyclic Aromatic Hydrocarbons (PAHs) observed in interstellar clouds has surprised astronomers and confounded astrochemical models. Here, the authors show that fast radiative cooling by Recurrent Fluorescence efficiently stabilizes the small PAH cation 1-cyanonaphthalene.

    • Mark H. Stockett
    • , James N. Bull
    •  & Boxing Zhu

  • Article
    | Open Access

    Deep neural networks can learn and represent nearly exact electronic ground states. Here, the authors advance this approach to excited states, achieving high accuracy across a range of atoms and molecules, opening up the possibility to model many excited-state processes.

    • M. T. Entwistle
    • , Z. Schätzle
    •  & F. Noé

  • Article
    | Open Access

    3d transition metal nanoparticles are of interest in fields ranging from spintronics, catalysis, and biomedicine. This paper provides a detailed picture of the oxidation of cobalt nanoparticles and benchmarks the development of models for the metal oxidation and magnetic phenomena at the nanoscale.

    • Jaianth Vijayakumar
    • , Tatiana M. Savchenko
    •  & Armin Kleibert

  • Article
    | Open Access

    How electron energy damp to lattice vibrations (phonons) in MXenes has not yet been unraveled. Here, the authors demonstrate an energy damping channel in which the Ti3C2Tx plasmonic electron energy transfers to coherent phonons by nonthermal electron mediation after Landau damping, without involving electron-electron scattering.

    • Qi Zhang
    • , Jiebo Li
    •  & Xueming Yang

  • Article
    | Open Access

    Solving the many-body electronic structure of real solids is a grand challenge in condensed matter physics and materials science. Here authors present a machine learning ab initio architecture for real solids, which combines molecular neural network wavefunction ansatz and periodic features, providing accurate solutions for a range of solids.

    • Xiang Li
    • , Zhe Li
    •  & Ji Chen

  • Article
    | Open Access

    A unified picture of the electronic relaxation dynamics of ionized liquid water remains elusive despite decades of study. Here, the authors use few-cycle optical pump-probe spectroscopy and ab initio quantum dynamics to unambiguously identify a new transient intermediate in the relaxation pathway.

    • Pei Jiang Low
    • , Weibin Chu
    •  & Zhi-Heng Loh

  • Article
    | Open Access

    X-ray photoelectron spectroscopy probes the chemical environment in a molecule at a specific atomic site. Here the authors extend this concept with a site selective trigger to follow chemical bond changes as they occur on the femtosecond time scale.

    • Andre Al-Haddad
    • , Solène Oberli
    •  & Christoph Bostedt

  • Article
    | Open Access

    Density functional theory provides a formal map from the electron density to all observables of interest of a many-body system; however, maps for electronic excited states are unknown. Here, the authors demonstrate a data-driven machine learning approach for constructing multistate functionals.

    • Yuanming Bai
    • , Leslie Vogt-Maranto
    •  & William J. Glover

  • Article
    | Open Access

    The lanthanum-hydrogen system has attracted attention following the observation of superconductivity in LaH10 at near-ambient temperatures and high pressures. Here authors describe the high-pressure syntheses of seven La-H phases; they report crystal structures and remarkable regularities in rare-earth element hydrides.

    • Dominique Laniel
    • , Florian Trybel
    •  & Natalia Dubrovinskaia

  • Article
    | Open Access

    Light-matter interaction can induce changes to the properties of the system by creating hybrid collective states of light and molecular excitations, the so called polaritons. Here the authors use femtosecond pump-probe spectroscopy to explore exciton-polariton dynamics in a photosynthetic protein, light harvesting 2 complexes, and find evidence for rapid energy transfer to dark polariton states.

    • Fan Wu
    • , Daniel Finkelstein-Shapiro
    •  & Tönu Pullerits

  • Article
    | Open Access

    The Zundel [H(H2O)2]+ and Eigen [H(H2O)4]+ cations exhibit radicallly different infrared spectra and are the limiting dynamical structures involved in proton mobility in liquid water. Here, the authors find through quantum dynamics simulations that two polarized water molecules and a proton suffice to explain the key spectroscopic features connected to proton mobility for both species.

    • Markus Schröder
    • , Fabien Gatti
    •  & Oriol Vendrell

  • Article
    | Open Access

    Vibronic coupling in molecules plays an essential role in photophysics. Here, the authors observe optical fingerprints of the coupling between librational states and charged excited states in a single phthalocyanine molecule chirally absorbed on a surface.

    • Jiří Doležal
    • , Sofia Canola
    •  & Martin Švec

  • Article
    | Open Access

    Aqueous CO2 under nanoconfinement is of great importance to the carbon storage and transport in Earth. Here, the authors apply ab initio molecular dynamics simulations to study the effects of confinement and interfaces, and show that that CO(aq) reacts more in nanoconfinement than in bulk.

    • Nore Stolte
    • , Rui Hou
    •  & Ding Pan

  • Article
    | Open Access

    Rheology studies on vitrimers have mostly focused on their linear viscoelasticity under small deformations. Here, the authors develop a full rheological understanding of vitrimer response that spans between small deformation and large-deformation regime, and across 22 decades of effective frequency, providing clear and concise analytical expressions to assist the experimental data analysis and propose a method to deduce material parameters using Master Curves.

    • Fanlong Meng
    • , Mohand O. Saed
    •  & Eugene M. Terentjev

  • Article
    | Open Access

    Growth at liquid-liquid interfaces differ inherently from that on solids, making it attractive for nanomaterial formation. Here, the authors use X-ray scattering to derive a detailed microscopic picture of lead-halide growth on liquid mercury that reveals the key importance of anion adsorption.

    • Andrea Sartori
    • , Rajendra P. Giri
    •  & Olaf M. Magnussen

  • Article
    | Open Access

    The develop of organic functional materials requires the exploration of the pressure dependent emissive mechanisms of molecular structures, conformations and stacking modes. Here, Tong et al propose a strategy for monitoring the pressure-induced fluorescence under multiple excitation channels.

    • Shuang Tong
    • , Jianhong Dai
    •  & Xinggui Gu

  • Article
    | Open Access

    Electron transfer has been shown to contribute to contact electrification at liquid–solid interface. Here, authors investigate the magnetic field effect on the liquid–solid electron transfer and propose a spin conversion model for the liquid–solid contact electrification.

    • Shiquan Lin
    • , Laipan Zhu
    •  & Zhong Lin Wang

  • Article
    | Open Access

    When a molecule interacts chemically with a metal, its orbitals hybridise with metal states to form the new eigenstates of the coupled system. Here, the authors show that in addition to overlap in real space and energy, hybridizing states must fulfil a momentum-matching condition.

    • Xiaosheng Yang
    • , Matteo Jugovac
    •  & F. Stefan Tautz

  • Article
    | Open Access

    Guiding chemical reactions in a predictable and controllable manner is an ultimate goal of chemistry. Here, the authors show tuning of the single-molecule Mizoroki-Heck catalytic cycle through electrical gating and direct in-situ detection.

    • Lei Zhang
    • , Chen Yang
    •  & Xuefeng Guo

  • Article
    | Open Access

    In classical nucleation theory, structural order in the liquid phase is not considered. But simulations of supercooled liquids now show that crystal-like liquid preordering play an essential role in nucleation and growth processes - calling for extensions of the classical theory.

    • Yuan-Chao Hu
    •  & Hajime Tanaka

  • Article
    | Open Access

    Magnetic effects can emerge due to structural variations when the size of materials is reduced towards the nanoscale. Here, Chakrabarti et al demonstrates the opposite effect, showing that the interatomic distance in atomic wires changes by up to 20% depending on the orientation of an applied magnetic field.

    • Sudipto Chakrabarti
    • , Ayelet Vilan
    •  & Oren Tal

  • Article
    | Open Access

    Most machine-learning force fields dismiss long-range interactions. Here the authors demonstrate the BIGDML approach for building materials’ potential energy surfaces that enables a broad range of materials simulations within accuracies better than 1 meV/atom using just 10–200 structures for training.

    • Huziel E. Sauceda
    • , Luis E. Gálvez-González
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    Understanding the interaction of single chromophores with nanoparticles remains a challenging task in nanoscience. Here the authors provide insight into the interaction between isolated base-free phthalocyanine molecules and He and Ne nanoclusters in the gas phase using high-resolution two-dimensional spectroscopy.

    • Ulrich Bangert
    • , Frank Stienkemeier
    •  & Lukas Bruder

  • Article
    | Open Access

    Zinc metal is a promising anode material for aqueous secondary batteries. However, the unfavourable morphologies formed on the electrode surface during cycling limit its application. Here, the authors report the tailoring of the surface morphology using a lanthanum nitrate aqueous electrolyte additive.

    • Ruirui Zhao
    • , Haifeng Wang
    •  & Yunhui Huang

  • Article
    | Open Access

    Developing theoretical frameworks to predict new polymorphs is highly desirable. Here the authors present an ab initio based force-field approach for crystal structure prediction offering a dramatic computational speed-up over fully ab initio schemes.

    • Rahul Nikhar
    •  & Krzysztof Szalewicz

  • Article
    | Open Access

    The dynamic assembly and disassembly of atoms and molecules is challenging to characterize in real time, with atomic resolution and elemental identification. Here, the authors report direct observation of more than twenty homo and hetero-metallic compounds, including labile Ag-Cu dimers and Au-Ag-Cu trimers.

    • Minori Inazu
    • , Yuji Akada
    •  & Kimihisa Yamamoto

  • Article
    | Open Access

    Turing structures emerge in reaction-diffusion processes far from thermodynamic equilibrium involving chemicals with different diffusion coefficients in classic Turing systems. Here, authors show that a Turing structure with near zero strain semi-coherence interfaces can be constructed in homogeneous solutions.

    • Yuanming Zhang
    • , Ningsi Zhang
    •  & Zhigang Zou

  • Article
    | Open Access

    Manipulating the rotational motions of molecules may provide a tool for controlling chemical processes. Here the authors demonstrate that the rotation of a D2 molecule can be stopped, upon collision with a metal surface, by a magnetic field that affects the rotational levels to a much smaller extent than the energy difference upon de-excitation.

    • Helen Chadwick
    • , Mark F. Somers
    •  & Gil Alexandrowicz

  • Article
    | Open Access

    Understanding the structural origin of the anomalous properties of SiO2 liquid and glass at high pressures is fundamental in wide range of scientific fields. Here, the authors find experimental evidence of a bimodal behavior in the translational order of silicon’s second shell and breaking of local tetrahedral symmetry in SiO2 glass under pressure.

    • Yoshio Kono
    • , Koji Ohara
    •  & Makina Yabashi

  • Article
    | Open Access

    Semiconducting polymers with high-spin at their neutral ground state are rarely reported. Here the authors synthesize three semiconducting polymers with different spin ground states and high hole/electron mobility, by appropriate choice of the building blocks’ singlet-triplet energy gap, spin distributions and solid-state interchain interactions.

    • Xiao-Xiang Chen
    • , Jia-Tong Li
    •  & Ting Lei

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