Physical chemistry articles within Nature Communications

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  • Article
    | Open Access

    Intercalation of protons in 2D materials plays a major role for several applications in energy storage and conversion. Here, the authors show that protons intercalated in Ti3C2Tx MXene interlayer during electrochemical cycling have a different hydration structure than protons in bulk water.

    • Mailis Lounasvuori
    • , Yangyunli Sun
    •  & Tristan Petit

  • Article
    | Open Access

    The atomic pathway in the photoinduced ultrafast structural phase transition of VO2 has been a controversial problem for a long time. Here the authors, using MeV ultrafast electron diffraction, show that the melting of V-V dimers and the transformation of crystal symmetry are two processes with different timescales.

    • Chenhang Xu
    • , Cheng Jin
    •  & Dong Qian

  • Article
    | Open Access

    Singlet fission is recognized as an enabling process for next-generation solar cells. Here the authors design a molecular system where specific spin sub-levels can be initialized to produce a highly entangled state and demonstrate that the coherence between magnetic sub-levels of that state is preserved at higher temperatures than those encountered in conventional superconducting quantum hardware.

    • Ryan D. Dill
    • , Kori E. Smyser
    •  & Joel D. Eaves

  • Article
    | Open Access

    Singlet fission (SF) can create spin-polarized quintet states in organic systems, but this effect and its potential applications have not been sufficiently explored. Here, authors demonstrate that SF in supramolecular assemblies of pentacene chromophores improves the sensitivity of magnetic resonance of water molecules through dynamic nuclear polarization in a water-glycerol glass.

    • Yusuke Kawashima
    • , Tomoyuki Hamachi
    •  & Nobuhiro Yanai

  • Article
    | Open Access

    Here, the authors demonstrate that imprinting chirality onto top performing oxygen evolution reaction catalysts enhances their performance beyond that expected from thermodynamic considerations based on reaction intermediate adsorbate catalyst interaction energies.

    • Aravind Vadakkayil
    • , Caleb Clever
    •  & David H. Waldeck

  • Article
    | Open Access

    Coupling electromagnetic radiation with matter is promising to tailor optoelectronics properties of functional materials. Here, the authors demonstrate that internal fields induced by coherent lattice motions can be used to control transient excitonic optical response in halide perovskite crystals.

    • Xuan Trung Nguyen
    • , Katrin Winte
    •  & Antonietta De Sio

  • 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 this work, the authors investigate on how condensate droplets, arising from liquid-liquid phase separation, can be engulfed by nanovesicles via distinct pathways, leading to different vesicle-droplet morphologies. Two key parameters are the stress asymmetry of the vesicle membrane and the line tension of the contact line between vesicle and droplet.

    • Rikhia Ghosh
    • , Vahid Satarifard
    •  & Reinhard Lipowsky

  • 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

    Complex molecules show element- and enantio-specific properties and reactivity. Here the authors demonstrate identification of the element- and enantiomer-selective motion of Ibuprofen molecule using X-ray photons at the carbon K-edge.

    • R. Mincigrucci
    • , J. R. Rouxel
    •  & C. Masciovecchio

  • 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

    Designing scaled electronic devices for neuromorphic applications remains a challenge. Here, Zhang et al. develop an artificial molecular synapse based on self-assembled peptide molecule monolayer whose conductance can be dynamically modulated and used for waveform recognition.

    • Yuchun Zhang
    • , Lin Liu
    •  & Yong Yan

  • 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

    A central concept for characterising phase-separating systems is the phase diagram but generation of such diagrams for biomolecular systems is typically slow and low-throughput. Here the authors describe PhaseScan, a combinatorial droplet microfluidic platform for high-resolution acquisition of multidimensional biomolecular phase diagrams.

    • William E. Arter
    • , Runzhang Qi
    •  & Tuomas P. J. Knowles

  • Article
    | Open Access

    Physical or chemical reactions driven by light absorption are ruled by excited-state multidimensional energy surfaces displaced with respect to the ground state. Here the authors introduce a nonlinear Raman experiment to access an elusive aspect of the excited-state displacements: their sensed directions relative to the ground-state.

    • Giovanni Batignani
    • , Emanuele Mai
    •  & Tullio Scopigno

  • Article
    | Open Access

    Propylene and propylene oxide are formed over boron nitride or SiO2 in the gas phase without yielding large amounts of CO2. Conversion at non-specific interfaces can thus be a successful strategy for the synthesis of oxidation-sensitive products.

    • Pierre Kube
    • , Jinhu Dong
    •  & Annette Trunschke

  • Article
    | Open Access

    Experimentally following the ultrafast dynamics of microsolvated molecules is challenging due to the inherently produced soup mix of various gas-phase aggregates. Here, the authors exploit neutral-species selection to reveal intimate details of the UV-induced ultrafast dynamics in the prototypical indole-water system.

    • Jolijn Onvlee
    • , Sebastian Trippel
    •  & Jochen Küpper

  • Article
    | Open Access

    Exciton-polaritons are hybridized light-matter states that exhibit intriguing phenomena that are unobserved in purely excitonic states. Here, the authors elucidate the photophysical mechanism of polariton-assisted long-range energy transfer in carbon nanotubes using two-dimensional white-light spectroscopy and quantum calculations.

    • Minjung Son
    • , Zachary T. Armstrong
    •  & Martin T. Zanni

  • 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

    Hydrogen binding and furfural adsorption are critical steps in Pd-catalyzed furfural hydrogenation reactions in aqueous phases. Here, the authors explore how hydronium ion at different pH values modifies the rate constant for this reaction.

    • Iris K. M. Yu
    • , Fuli Deng
    •  & Johannes A. Lercher

  • Article
    | Open Access

    Electron transfer between mitochondrial cytochrome c and subunit of cytochrome bc1 can proceed at long distance. Here the authors investigate further the mechanism and show phosphorylation regulation of the interactions between the protein partners in the electron transport chain.

    • Alexandre M. J. Gomila
    • , Gonzalo Pérez-Mejías
    •  & Anna Lagunas

  • 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

    Fluorescent proteins that self-assemble and localize in the neuron membrane are vital in neurosciences, particularly in optogenetics applications. Here the authors present a quantum-mechanics/molecular mechanics model for the photoisomerization of the natural highly fluorescent Neorhodopsin, explaining the highly fluorescent quantum yield that could lead to effective visualization of neural signals.

    • Riccardo Palombo
    • , Leonardo Barneschi
    •  & Massimo Olivucci

  • Article
    | Open Access

    Improving the efficiency of light-driven molecular rotary motors is a challenging task. Here, the authors combine theoretical modeling, synthesis and spectroscopy to prepare a prototype molecular motor capable of avoiding inefficient thermally activated motion; thus offering prospects to implement a 2-stroke photon-only molecular motor.

    • Michael Filatov(Gulak)
    • , Marco Paolino
    •  & Massimo Olivucci

  • Article
    | Open Access

    The reaction speed of like-charged compounds in water is extremely slow due to Coulomb repulsions. Here, the authors boost kinetics up to 5 million times by screening these interactions and increasing the local concentration of reactants using positively charged micelles. They show the effect for two independent systems and present a theoretical explanation.

    • Adam Kowalski
    • , Krzysztof Bielec
    •  & Robert Holyst

  • Article
    | Open Access

    Arch-3 rhodopsin variants are common fluorescent reporters of neuronal activity. Here, the authors show with quantum chemical modelling that a set of these proteins reveals a direct proportionality between their observed fluorescence intensity and the stability of an exotic excited-state diradical intermediate.

    • Leonardo Barneschi
    • , Emanuele Marsili
    •  & Massimo Olivucci

  • 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

    With a combined experimental and computational study, Jin et al. demonstrate that hematite nanoparticles can efficiently degrade phthalates under ambient humidity conditions, with a rate strongly dependent on the exposed facet via bidentate coordination involving neighbor Fe atoms, suggesting their possible use for indoor air purification

    • Xin Jin
    • , Dingding Wu
    •  & Cheng Gu

  • Article
    | Open Access

    Atmosphere aerosol nucleation contributes to climate change, air pollution, and human health, however the mechanisms are complex and elusive. Here the authors propose a general workflow based on deep neural network-based force field, paving the way towards fully ab initio simulation of atmospheric aerosol nucleation.

    • Shuai Jiang
    • , Yi-Rong Liu
    •  & Wei Huang

  • Article
    | Open Access

    Here, the authors use quantitative ultrafast interferometric pump-probe microscopy to track photoexcitations with sub-10 nm spatial precision in three dimensions and 15 fs temporal resolution to study the spatiotemporal dynamics of singlet exciton fission in polycrystalline pentacene films.

    • Arjun Ashoka
    • , Nicolas Gauriot
    •  & Akshay Rao

  • Article
    | Open Access

    Zhong et al report sodium-promoted metallic Ru nanoparticles for the direct production of olefins from syngas with ultrahigh carbon efficiency where the total selectivity of undesired CH4 and CO2 is suppressed to only 5% for over 500 hours on stream.

    • Hailing Yu
    • , Caiqi Wang
    •  & Liangshu Zhong

  • Comment
    | Open Access

    While passive solar-driven evaporative systems promise higher economic and environmental sustainability in water treatment, many challenges remain for their effective adoption. Here, the author identifies three main pillars and corresponding issues which future research should focus on to bring these technologies to the next maturity level.

    • Eliodoro Chiavazzo

  • Article
    | Open Access

    A molecular-level understanding of the Au-catalyzed CO oxidation on a fast time-resolved scale is still lacking. Here the authors monitor the rapid dynamic changes during CO oxidation over Au/TiO2 using in situ DRIFTS and UV-Vis spectroscopy, and reveal that the catalyst undergoes a surprising structural change at the beginning of the reaction.

    • Xianwei Wang
    • , Arnulf Rosspeintner
    •  & Thomas Bürgi

  • Article
    | Open Access

    Water is an essential part of any biological system, yet many aspects of its role remain elusive. Here the authors show, in a paradigmatic ligand-protein system, that water modulates the ligand residence time in a complex and non-local way, with possible implications in drug design.

    • Narjes Ansari
    • , Valerio Rizzi
    •  & Michele Parrinello

  • 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

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