Chemical physics articles within Nature Communications

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  • Article
    | Open Access

    Light stimuli are widely used to control material properties, yet it remains challenging to reversibly photocontrol the dielectric permittivity. Nishikawa et al. achieve this goal in an anisotropic fluid via its liquid crystal phase transition induced by isomerization of an azobenzene-tethered phototrigger.

    • Hiroya Nishikawa
    • , Koki Sano
    •  & Fumito Araoka

  • Article
    | Open Access

    The targeted discovery of molecules with specific structural and chemical properties is an open challenge in computational chemistry. Here, the authors propose a conditional generative neural network for the inverse design of 3d molecular structures.

    • Niklas W. A. Gebauer
    • , Michael Gastegger
    •  & Kristof T. Schütt

  • Article
    | Open Access

    For molecular magnets and qubits, coupling between vibrations and electronic spins has a strong influence on spin state lifetime. Here, Kragskow et al present direct measurements of the vibronic transitions in a molecular magnet, showing the critical role of an “envelope effect” in the spectra.

    • Jon G. C. Kragskow
    • , Jonathan Marbey
    •  & Nicholas F. Chilton

  • Article
    | Open Access

    By advanced machine learning techniques, first-principles simulations find that dissolving salt in water does not change water structure drastically. It is contrary to the notion of “pressure effect” which has been widely applied over past 25 years.

    • Chunyi Zhang
    • , Shuwen Yue
    •  & Xifan Wu

  • Article
    | Open Access

    All-organic perovskites exhibit structural tunability and solution-processability, but are disadvantaged by a lower coercive field compared to inorganic ones. Here, the authors demonstrate that modulating hydrogen bond strength in such perovskites can generate a large coercive field.

    • Hwa Seob Choi
    • , Shunning Li
    •  & Kian Ping Loh

  • Article
    | Open Access

    Surface states, and the combination of suitable materials, induce spatial gradients in the carrier density of doped metal oxide nanocrystals, affecting their electronic structure and plasmonic behavior. Here the authors demonstrate depletion layer engineering and control in ITO/In2O3 core–shell nanocrystals by tuning the shell thickness or by photodoping.

    • Michele Ghini
    • , Nicola Curreli
    •  & Ilka Kriegel

  • Article
    | Open Access

    Tracking the flow of charge in reacting molecules may provide key insight into reaction mechanisms, but is particularly challenging in liquid solutions. Here the authors, by analyzing the isotropic and anisotropic scattering signal in femtosecond time resolved X-ray liquidography, determine the charge localization and structural changes during photodissociation of the triiodide anion I3-

    • Jun Heo
    • , Jong Goo Kim
    •  & Hyotcherl Ihee

  • Article
    | Open Access

    The Strecker synthesis is considered a viable route to amino acids formation on the primordial Earth. Here the authors succeed in observing its elusive intermediate aminomethanol, formed by insertion of an electronically excited oxygen atom in methylamine and stabilized by an icy matrix, using isomer-selective photoionization time-of-flight mass spectrometry during thermal desorption of the ice mixture.

    • Santosh K. Singh
    • , Cheng Zhu
    •  & Ralf I. Kaiser

  • Article
    | Open Access

    Imaging the charge flow in photoexcited molecules would provide key information on photophysical and photochemical processes. Here the authors demonstrate tracking in real time after photoexcitation the change in charge density at a specific site of 2-thiouracil using time-resolved X-ray photoelectron spectroscopy.

    • D. Mayer
    • , F. Lever
    •  & M. Gühr

  • Article
    | Open Access

    Tailoring the macroscopic properties of deep eutectic solvents requires knowing how these depend on the local structure and microscopic dynamics. The authors, with computational and experimental tools spanning a wide range of space- and timescales, shed light into the relationship between micro and macroscopic properties in glyceline and ethaline.

    • Stephanie Spittle
    • , Derrick Poe
    •  & Joshua Sangoro

  • Article
    | Open Access

    Probing resonance features in a scattering process is of fundamental interest. Here the authors discuss the Fano interference due to different angular momentum components in the angle resolved scattering cross section of He*-D2 elastic collisions.

    • Prerna Paliwal
    • , Alexander Blech
    •  & Edvardas Narevicius

  • Article
    | Open Access

    The ponderomotive effect experienced by electrons in a molecule under a transient electric field impacts the reactivity, but has been difficult to detect. The authors observe a ponderomotive force on the excess quasi-free electron in the non-valence bound state of three molecular anions, by measuring the photodetachment spectrum under irradiation with a non-resonant wavelength.

    • Do Hyung Kang
    • , Jinwoo Kim
    •  & Sang Kyu Kim

  • Article
    | Open Access

    Ice nucleation in confined geometries is a ubiquitous phenomenon, but difficult to characterize. Here the authors investigate experimentally the freezing of water nanodroplets surrounded by octane in nanopores down to 2 nm, and demonstrate that the soft curved oil-water interface suppresses heterogeneous ice nucleation, which occurs at a lower temperature than homogenous bulk nucleation.

    • Alireza Hakimian
    • , Mohammadjavad Mohebinia
    •  & Hadi Ghasemi

  • Article
    | Open Access

    Ion storage rings allow reactions to be studied over orders of magnitude in time, bridging the gap between typical experimental and astronomical timescales. Here the authors observe that polycyclic aromatic hydrocarbon fragments produced upon collision with He atoms at velocities typical of stellar winds and supernova shockwaves remain intact up to second timescales, thus may play an important role in interstellar chemistry.

    • Michael Gatchell
    • , João Ameixa
    •  & Henning Zettergren

  • Article
    | Open Access

    Compounds featuring long-lived luminescence have potential applications in a variety of fields, including anti-counterfeiting and switches. Here the authors report a lanthanide-based compound that exhibits phosphorescence observable by the naked eye for up to 30 s at 77 K; On-off continuous irradiation cycles reveal a charging behaviour associated with triplet-triplet absorption, showing a shorter rise lifetime than the decay lifetime.

    • Waygen Thor
    • , Yue Wu
    •  & Ka-Leung Wong

  • Article
    | Open Access

    Catalytic reactions may exhibit oscillations in the reaction rate even at constant external parameters. Here, the authors observe and explain the coexistence of such oscillations and the steady states of catalytic activity in H2 oxidation on differently structured grains of a polycrystalline Rh foil.

    • P. Winkler
    • , J. Zeininger
    •  & G. Rupprechter

  • Article
    | Open Access

    The most common oxidation state for lanthanides is +3. Here the authors use photoelectron spectroscopy and theoretical calculations to study half-sandwich complexes where a lanthanide center in the oxidation state +1 is bound to an aromatic wheel-like B82- ligand.

    • Wan-Lu Li
    • , Teng-Teng Chen
    •  & Lai-Sheng Wang

  • Article
    | Open Access

    Understanding the source of vibrationally excited molecular hydrogen is an essential prerequisite for understanding the chemical evolution in the universe. Here the authors report a photodissociation pathway to produce vibrationally excited H2 via the water photochemistry.

    • Yao Chang
    • , Feng An
    •  & Xueming Yang

  • Article
    | Open Access

    In this manuscript, Negri, Zheng, Casado et al develop a stable and flexible diradical. Using a combination of experimental and theoretical techniques, they show how heating leads to change in the electronic and spin delocalizations ocurring between quinoidal and aromatic forms, and elucidate a unique spin-vibrational coupling.

    • Yi Shen
    • , Guodong Xue
    •  & Juan Casado

  • Article
    | Open Access

    Polycyclic aromatic hydrocarbons play an important role in interstellar chemistry, where interaction with high energy photons can induce ionization and fragmentation reactions. Here the authors, with XUV-IR pump-probe experiments, investigate the ultrafast photoinduced dynamics of fluorene, phenanthrene and pyrene, providing insight into their preferred reaction channels.

    • J. W. L. Lee
    • , D. S. Tikhonov
    •  & M. Schnell

  • Article
    | Open Access

    Identifying a concerted or stepwise mechanism in Diels–Alder reactions is experimentally challenging. Here the authors demonstrate the coexistence of both mechanisms in the reaction of 2,3-dibromobuta-1,3-diene with propene ions, using a conformationally controlled molecular beam reacting with trapped ions and ab initio computations

    • Ardita Kilaj
    • , Jia Wang
    •  & Stefan Willitsch

  • Article
    | Open Access

    Creating atomically-precise quantum architectures with high digital fidelity and desired quantum states is an important goal for quantum technology applications. Here the authors devise an on-surface synthetic protocol to construct atomically-precise covalently linked organic quantum corrals with the formation of a series of new quantum resonance states.

    • Xinnan Peng
    • , Harshitra Mahalingam
    •  & Jiong Lu

  • Article
    | Open Access

    Aqueous solutions under nanoscale confinement exhibit interesting physicochemical properties. This work reports evidence on the spontaneous formation of two-dimensional alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement by computer simulations.

    • Wenhui Zhao
    • , Yunxiang Sun
    •  & Xiao Cheng Zeng

  • Article
    | Open Access

    High-nitrogen content polyhedral molecules are of fundamental interest for theory and for synthesis applications. The authors, using isomer selective, tunable soft photoionization reflectron time-of-flight mass spectrometry, identify the formation of a hitherto elusive prismatic P3N3 molecule during sublimation of PH3 and N2 ice mixtures exposed to energetic electrons.

    • Cheng Zhu
    • , André K. Eckhardt
    •  & Ralf I. Kaiser

  • Article
    | Open Access

    Ultrafast diffraction is fundamental in capturing the structural dynamics of molecules. Here, the authors establish a variant of quantum state tomography for arbitrary degrees of freedom to characterize the molecular quantum states, which will enable the reconstruction of a quantum molecular movie from diffraction data.

    • Ming Zhang
    • , Shuqiao Zhang
    •  & Zheng Li

  • Article
    | Open Access

    Multistep nucleation phenomena are of considerable fundamental interest. Here the authors combine molecular dynamics, machine learning and molecular cluster analysis to investigate the multistep nucleation of smectic clusters from a nematic fluid that cannot be accounted for by the classical nucleation theory.

    • Kazuaki Z. Takahashi
    • , Takeshi Aoyagi
    •  & Jun-ichi Fukuda

  • Article
    | Open Access

    Shock-wave driven reactions of organic molecules may have played a key role in prebiotic chemistry, but their mechanisms are difficult to investigate. The authors, using time-resolved x-ray diffraction and small-angle x-ray scattering experiments, observe the transformation of liquid benzene during a shock, identifying carbon and hydrocarbon solid products.

    • D. M. Dattelbaum
    • , E. B. Watkins
    •  & R. L. Sandberg

  • Article
    | Open Access

    Radiationless relaxation is ubiquitous in natural processes and often involves excited states that are difficult to observe. Here the authors, combining X-ray transient absorption spectroscopy and computations, provide insight into the photoinduced dynamics in pyrazine and the involvement of an optically dark 1Au(nπ*) state.

    • Valeriu Scutelnic
    • , Shota Tsuru
    •  & Stephen R. Leone

  • Article
    | Open Access

    The roaming reaction is a common process in the gas phase and in solution, but observation of the involved atomic movements has been challenging. The authors, using femtosecond time-resolved X-ray liquidography, resolve the detailed structural dynamics at the onset of a roaming reaction in the photoinduced isomerization of BiI3 in solution.

    • Eun Hyuk Choi
    • , Jong Goo Kim
    •  & Hyotcherl Ihee

  • Article
    | Open Access

    Wear reduction in diamond-like carbon interacting with ZDDP-additivated oils is essential for current automotive applications. Here, the authors present an atomic-scale study revealing that this can be achieved by tailoring diamond-like carbon’s stiffness, surface nano-topography, and hydrogen content.

    • Valentin R. Salinas Ruiz
    • , Takuya Kuwahara
    •  & Maria-Isabel de Barros Bouchet

  • Article
    | Open Access

    The photodissociation dynamics of small molecules in the vacuum ultraviolet range can have key implications for astrochemical modelling, but revealing such dynamical details is a challenging task. Here the authors, combining high resolution experimental techniques, provide a detailed description of the fragmentation dynamics of selected rotational levels of a predissociated Rydberg state of H2S.

    • Yarui Zhao
    • , Zijie Luo
    •  & Xueming Yang

  • Article
    | Open Access

    The Jahn-Teller effect is the spontaneous symmetry breaking of the molecular structure caused by the coupling of electrons and nuclei. Here the authors use ultrafast Coulomb explosion imaging to map the evolution of the fundamental symmetry lowering process in photoionized methane within around 20fs.

    • Min Li
    • , Ming Zhang
    •  & Peixiang Lu

  • Article
    | Open Access

    Interatomic Coulombic decay, ICD, is commonly observed in systems weakly bound to different environments. Here the authors discuss the ICD in an electromagnetic cavity and show that the entanglement of atoms can change ICD rates substantially and be used to control the ICD process.

    • Lorenz S. Cederbaum
    •  & Alexander I. Kuleff

  • Article
    | Open Access

    Nuclear spin polarization and relaxation can be studied using nuclear magnetic resonance (NMR). Here the authors demonstrate a combination of fast-field cycling and optical magnetometry techniques, to realize a NMR sensor that operates in the region of very low frequency and high relaxation rate.

    • Sven Bodenstedt
    • , Morgan W. Mitchell
    •  & Michael C. D. Tayler

  • Article
    | Open Access

    Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.

    • Yasmine S. Al-Hamdani
    • , Péter R. Nagy
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    The H3+ ion plays a key role in interstellar chemistry and can be formed from organic compounds upon interaction with charged particles or radiation. Here the authors demonstrate that H3+ can also be formed from water adsorbed on silica nanoparticles exposed to intense laser pulses, conditions that mimic the impact of charged particles on dust in astrophysical settings.

    • M. Said Alghabra
    • , Rami Ali
    •  & Ali S. Alnaser

  • Article
    | Open Access

    Water’s phase diagram exhibits several hydrogen-disordered phases which become ordered upon cooling, but the behavior of ice VI is still debated. The authors, using high-pressure neutron diffraction, identify structural distortions that transform ice VI into ice XIX, here identified as a hydrogen disordered phase.

    • Christoph G. Salzmann
    • , John S. Loveday
    •  & Craig L. Bull

  • Article
    | Open Access

    Anisotropically functionalized colloids can serve as meso-atoms for self-assembly of new materials. Swinkels et al. extend the analogy with atomic scale counterparts and show how familiar ring opening and puckering emerges in alkane-like assemblies of tetraedric patchy particles.

    • P. J. M. Swinkels
    • , S. G. Stuij
    •  & P. Schall

  • Article
    | Open Access

    Methane is abundant in the Universe, is an important energy carrier and a model system for fundamental studies. Here, the authors measure the self-diffusion coefficient of supercritical methane at ambient temperature up to the freezing pressure, and find a different behavior than expected based on previous models.

    • Umbertoluca Ranieri
    • , Stefan Klotz
    •  & Livia E. Bove

  • Article
    | Open Access

    Sunlight can change the composition of atmospheric aerosol particles, but the mechanisms through which this happens are not well known. Here, the authors show that fast radical reaction and slow diffusion near viscous organic particle surfaces can cause oxygen depletion, radical trapping and humidity dependent oxidation.

    • Peter A. Alpert
    • , Jing Dou
    •  & Markus Ammann

  • Article
    | Open Access

    Understanding ice re-crystallization is key to improve the current cryopreservation technologies. Here, the authors bring together experiments and simulations to unravel the atomistic details of the ice re-crystallization inhibition (IRI) activity of poly(vinyl)alcohol—the most potent biomimetic IRI agent.

    • Fabienne Bachtiger
    • , Thomas R. Congdon
    •  & Gabriele C. Sosso

  • Article
    | Open Access

    Strong coupling of quantum emitters to plasmonic cavities allows exploring rich phenomenologies of light-matter interaction. Here, the authors report experiments on single colloidal quantum dots coupled to plasmonic metal nanostructures, revealing complex interactions between bright and dark states.

    • Satyendra Nath Gupta
    • , Ora Bitton
    •  & Gilad Haran

  • Article
    | Open Access

    Water ice exhibits several hydrogen-ordered and disordered phases and it’s unclear if a disordered phase can transform into only one ordered phase. Here, the authors identify a partially hydrogen-ordered phase at high pressure, ice XIX, as the second hydrogen-ordered phase of ice VI beside ice XV.

    • Ryo Yamane
    • , Kazuki Komatsu
    •  & Hiroyuki Kagi

  • Article
    | Open Access

    Water ice exhibits several hydrogen-disordered phases that become ordered upon lowering the temperature, but ordering of ice VI, one of the main ice phases, is not well understood. Here the authors identify and structurally refine a partially hydrogen-ordered phase, ice XIX, obtained from ice VI, and observe its transition to its partially hydrogen-ordered sibling ice XV.

    • Tobias M. Gasser
    • , Alexander V. Thoeny
    •  & Thomas Loerting

  • Article
    | Open Access

    The dissociation mechanism of the heme axial ligand in heme proteins is not yet fully understood. The authors investigate the photodissociation dynamics of the bond between heme Fe and methionine S in ferrous cytochrome c using femtosecond time-resolved X-ray solution scattering and X-ray emission spectroscopy, simultaneously tracking electronic and nuclear structure changes.

    • Marco E. Reinhard
    • , Michael W. Mara
    •  & Kelly J. Gaffney

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