Physical chemistry articles within Nature Communications

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  • Article
    | Open Access

    Ice-nucleating proteins promote ice formation at high sub-zero temperatures, but the mechanism is still unclear. The authors investigate a model ice-nucleating protein at the air-water interface using vibrational sum frequency generation spectroscopy and simulations, revealing its reorientation at low temperatures, which increases contact with water molecules and promotes their ordering.

    • Steven J. Roeters
    • , Thaddeus W. Golbek
    •  & Tobias Weidner

  • 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

    Structure-forming systems, such as chemical reaction networks, are usually described with the grand-canonical ensemble, but this may be inaccurate for small-sized systems. Here, the authors propose a canonical ensemble approach for closed structure-forming systems, showing its application to physical problems including the self-assembly of soft matter.

    • Jan Korbel
    • , Simon David Lindner
    •  & Stefan Thurner

  • 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

  • Article
    | Open Access

    Elucidating the molecular driving forces underlying liquid–liquid phase separation is a key objective for understanding biological function and malfunction. Here the authors show that a wide range of cellular proteins, including FUS, TDP-43, Brd4, Sox2, and Annexin A11, which form condensates at low salt concentrations, can reenter a phase-separated regime at high salt concentrations.

    • Georg Krainer
    • , Timothy J. Welsh
    •  & Tuomas P. J. Knowles

  • Article
    | Open Access

    The diffusion of fluids in complex nanoporous geometries represents a challenge for modelling approaches. Here, the authors describe the macroscopic diffusivity of a simple fluid in disordered nanoporous materials by bridging microscopic and mesoscopic dynamics with parameters obtained from simple physical laws.

    • Colin Bousige
    • , Pierre Levitz
    •  & Benoit Coasne

  • Article
    | Open Access

    Activation of narrow-bandgap photocatalysts holds key to applicable solar-to-hydrogen energy conversion. Here, the authors demonstrate effective sequential cocatalyst decoration for such narrow-bandgap photocatalysts to realise highly-efficient hydrogen evolution and Z-scheme water splitting.

    • Zheng Wang
    • , Ying Luo
    •  & Kazunari Domen

  • Article
    | Open Access

    Oxidation of volatile organic compounds leads to aerosol formation in the atmosphere, but the mechanism of some fast reactions is still unclear. The authors, using quantum chemical modelling and experiments, reveal that in key monoterpenes the cyclobutyl ring that would hinder the reactivity is broken in the early exothermic steps of the reaction.

    • Siddharth Iyer
    • , Matti P. Rissanen
    •  & Theo Kurtén

  • Article
    | Open Access

    Colloidal CdSe nanocrystals hold great promise in applications due to their tunable optical spectrum. Using hybrid time-dependent density functional theory, the authors show that colloidal CdSe nanocrystals are inherently defective with a low energy spectrum dominated by dark, surface-associated excitations.

    • Tamar Goldzak
    • , Alexandra R. McIsaac
    •  & Troy Van Voorhis

  • Article
    | Open Access

    The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.

    • Jinggang Lan
    • , Venkat Kapil
    •  & Vladimir V. Rybkin

  • Article
    | Open Access

    Spin polarization is at the basis of quantum information and underlies some natural processes, but many aspects still need to be explored. Here, the authors, by quantum mechanical computations, show that even a weak spin-orbit coupling near a conical intersection can induce large spin selection, with consequences for spin manipulation in photochemical or electrochemical reactions.

    • Yanze Wu
    •  & Joseph E. Subotnik

  • Article
    | Open Access

    Crystal defects critically influence surface chemical reactions in nanomaterials, yet the basic mechanisms at play are still elusive. Here, the authors show the atomic-scale dynamics of surface oxidation at coherent planar defects in Ag and Pd, revealing how twins and stacking-faults selectively oxidize metallic nanocrystals.

    • Qi Zhu
    • , Zhiliang Pan
    •  & Jiangwei Wang

  • Article
    | Open Access

    The inclusion of nuclear quantum effects (NQE) in atomistic simulations of chemical systems is of key importance. Here the authors use machine learned force fields trained on coupled cluster reference data to show the dynamical strengthening of covalent and non-covalent molecular interactions induced by NQE.

    • Huziel E. Sauceda
    • , Valentin Vassilev-Galindo
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    Inorganic lead halide perovskites are structurally unstable, which prevents their application in solar cells. Here the authors synthesize, using high pressure and temperature, a perovskite CsPbI3 phase that is metastably preserved to ambient conditions through a structural deformation induced at high pressure.

    • Feng Ke
    • , Chenxu Wang
    •  & Yu Lin

  • Article
    | Open Access

    The Landau-Zener formula is a semiclassical model describing nonadiabatic transitions, but its range of validity in approaching the adiabatic regime had not been verified. The authors investigate electron transfer reactions in a series of mixed-valence complexes spanning the nonadiabatic throughout the adiabatic limit, and show that the model is valid in a broader range of conditions than previously expected.

    • Guang Yuan Zhu
    • , Yi Qin
    •  & Chun Y. Liu

  • Article
    | Open Access

    Molecular sieving typically occurs when molecules with smaller kinetic diameter than a nanopore selectively enter the pore. Here the authors show, using photoluminescence imaging and ab initio molecular dynamics simulations, that single-walled carbon nanotubes can separate n-hexane from cyclohexane, despite both having larger kinetic diameter than the nanopore.

    • Haoran Qu
    • , Archith Rayabharam
    •  & YuHuang Wang

  • Article
    | Open Access

    Here the authors report spectroscopy and dynamics of cavity coupled NO band of sodium nitroprusside using 2D infrared and transient spectroscopy employing pump-probe technique. They find signatures of third-order nonlinearity, incoherent and strong coupling effects of vibrational polaritons.

    • Andrea B. Grafton
    • , Adam D. Dunkelberger
    •  & Jeffrey C. Owrutsky

  • Article
    | Open Access

    The small proton-coupled transporter EmrE confers multidrug resistance in bacteria. The structure of drug-bound EmrE in phospholipid bilayers is now determined using solid-state NMR. The structure provides detailed insights into the molecular mechanism of substrate recognition by this transporter.

    • Alexander A. Shcherbakov
    • , Grant Hisao
    •  & Mei Hong

  • Article
    | Open Access

    Chemical interaction between metal and oxide supports is an important molecular-level factor that influences the catalytic selectivity of a desirable reaction. Here, using Pt nanowires/TiO2 catalytic nanodiodes, the authors investigate an enhancement of both selectivity and hot electron generation on metal-oxide interfacial sites.

    • Si Woo Lee
    • , Jong Min Kim
    •  & Jeong Young Park

  • Article
    | Open Access

    Gas bubbles forming on the surface of an electrode, a phenomenon common to several industrial electrolytic processes, are usually perceived as inert, passivating entities. Here, the authors show that that this general assumption does not hold for gas bubbles masking anodes operating in water.

    • Yan B. Vogel
    • , Cameron W. Evans
    •  & Simone Ciampi

  • Article
    | Open Access

    Controlling and modulating charge transfer dynamics in composite nanostructures, though promising for optoelectronic applications, remains a challenge. Here, the authors report optical control of charge separation and recombination processes in organic semiconductor-based composite nanostructures.

    • Kwang Jin Lee
    • , Elke Beyreuther
    •  & Pascal André

  • Article
    | Open Access

    Porous materials acting as molecular sieves for propylene/propane separation are important for the petrochemical industry. Here the authors show an example of how specific guest-host interactions can result in structural changes in the porous host and shut down diffusion of one of the two similar guest molecules.

    • Dmytro Antypov
    • , Aleksander Shkurenko
    •  & Matthew S. Dyer

  • Article
    | Open Access

    Chemical elements at high pressure may behave more consistently with their periodic properties than they do at ambient conditions. The authors report the synthesis of PH3 from black phosphorous and hydrogen, and the crystallization of the van der Waals compound (PH3)2H2 which fills a gap in the chemistry of adjacent elements in the periodic table.

    • Matteo Ceppatelli
    • , Demetrio Scelta
    •  & Maurizio Peruzzini

  • Article
    | Open Access

    The green component of the solar spectrum can efficiently drive natural photosynthesis, but the process has been little investigated due to the complexity of the excited states involved. Here the authors utilize polarization-dependent two-dimensional electronic-vibrational spectroscopy to define the origin and dynamics of these states in light-harvesting complex II.

    • Eric A. Arsenault
    • , Yusuke Yoneda
    •  & Graham R. Fleming

  • Article
    | Open Access

    Vibrational energy transfer in water involves intermolecular coupling of O-H stretching modes, but much less is known about the role of the bending modes. Here the authors, combining static and femtosecond infrared, Raman, and hyper-Raman spectroscopy and ab initio molecular dynamics simulations, provide insight into the energy dynamics of the bend vibrations.

    • Chun-Chieh Yu
    • , Kuo-Yang Chiang
    •  & Yuki Nagata

  • Article
    | Open Access

    Almost all allosteric systems are large multi-domain proteins which complicates the investigation of the mechanism in atomistic detail. Here authors designed a small allosteric protein system using the photocontrollable PDZ3 domain, that allows controlling allostery between the binding and allosteric site in both directions.

    • Olga Bozovic
    • , Brankica Jankovic
    •  & Peter Hamm

  • Article
    | Open Access

    Molecular understanding of water is challenging due to the structural complexity of liquid water and the large number of ice phases. Here the authors use a machine-learning potential trained on liquid water to demonstrate the structural similarity of liquid water and that of 54 real and hypothetical ice phases.

    • Bartomeu Monserrat
    • , Jan Gerit Brandenburg
    •  & Bingqing Cheng

  • Article
    | Open Access

    Direct observation of carbon dioxide dissociation provides an origin of catalytic conversion for industrial chemical reactions. Here, the authors reveal their molecular interactions on the rhodium catalyst at near-ambient pressure by interface science techniques and computational calculations.

    • Jeongjin Kim
    • , Hyunwoo Ha
    •  & Jeong Young Park

  • Article
    | Open Access

    Understanding the correlation between molecular structure and properties of 2D hybrid perovskites is crucial for material design and device performance. Here, the authors reveal that conformation of organic cations in the inorganic cages has strong effects on charge mobility and broadband emission behaviour.

    • Chuanzhao Li
    • , Jin Yang
    •  & Shuji Ye

  • Article
    | Open Access

    Application of machine-learning approaches to exploring chemical reaction networks is challenging due to need of including open-shell reaction intermediates. Here the authors introduce a density functional theory database of closed and open-shell molecules for machine-learning predictions of reaction energies.

    • Sina Stocker
    • , Gábor Csányi
    •  & Johannes T. Margraf

  • Article
    | Open Access

    Spectroscopic studies of water clusters provide insight into the hydrogen bond structure of water and ice. The authors measure infrared spectra of neutral water octamers using a threshold photoionization technique based on a tunable vacuum-UV free electron laser, identifying two cubic isomers in addition to those previously observed.

    • Gang Li
    • , Yang-Yang Zhang
    •  & Ling Jiang

  • Article
    | Open Access

    Wet-dry cycling is thought to have enabled the production of molecular building blocks of life. Here, the authors investigate the impact of dehydration/rehydration on RNA-containing complex coacervates, which are membraneless compartments formed by phase separation of polyelectrolyte solutions.

    • Hadi M. Fares
    • , Alexander E. Marras
    •  & Christine D. Keating

  • Article
    | Open Access

    Water’s hydrogen-bond network is truncated at hydrophobic interfaces and the dynamics of the resulting free OH groups is not well understood. The authors experimentally show that the main vibrational relaxation mechanism for free OH at the air-water interface is a diffusive molecular reorientation, rather than intramolecular energy transfer.

    • Ken-ichi Inoue
    • , Mohammed Ahmed
    •  & Tahei Tahara

  • Article
    | Open Access

    Here, the authors present an approach that enhances the sensitivity of basic 2D biomolecular NMR experiments like NOESY and TOCSY, when carried out in polysaccharides, proteins and nucleic acids. This method combines principles associated to quantum Anti-Zeno Effects and advanced data acquisition methods based on Hadamard multiplexing.

    • Mihajlo Novakovic
    • , Ēriks Kupče
    •  & Lucio Frydman

  • Article
    | Open Access

    Electrification of water upon contact with hydrophobic surfaces is a ubiquitous but poorly understood phenomenon. Here, the authors pinpoint the factors responsible for the excess positive charge carried by water droplets dispensed from hydrophobic capillaries, thereby answering some outstanding questions and raising new ones.

    • Jamilya Nauruzbayeva
    • , Zhonghao Sun
    •  & Himanshu Mishra

  • Article
    | Open Access

    The symmetry of metal ions in inorganic nanofilms can be manipulated by the transfer of optical spin from a chiral light beam. Here the authors present a route to functional manipulation that does not require the application of extreme conditions.

    • Christopher Kelly
    • , Donald A. MacLaren
    •  & Malcolm Kadodwala

  • Article
    | Open Access

    Multivalent ligand-receptor interactions enhance binding selectivity in biological systems, and may be exploited to design synthetic systems. Here the authors demonstrate a multivalent behavior where the ability to bind the target occurs when the receptor density is within a specific range.

    • Meng Liu
    • , Azzurra Apriceno
    •  & Stefano Angioletti-Uberti

  • Article
    | Open Access

    Carbyne, a linear sp-hybridized carbon allotrope, is synthetically inaccessible and its properties are extrapolated from those of defined oligomers. Here the authors analyze weak optical bands in two series of oligoynes and reassess the optical and fundamental gap of carbyne to lower values than previously suggested.

    • Johannes Zirzlmeier
    • , Stephen Schrettl
    •  & Holger Frauenrath

  • Article
    | Open Access

    Heterogenous ice nucleation is a ubiquitous phenomenon, but predicting the ice nucleation ability of a substrate is challenging. Here the authors develop a machine-learning data-driven approach to predict the ice nucleation ability of substrates, which is based on four descriptors related to physical properties of the interface.

    • Martin Fitzner
    • , Philipp Pedevilla
    •  & Angelos Michaelides

  • Perspective
    | Open Access

    Photon-induced charge separation phenomena are at the heart of light-harvesting applications but challenging to be described by quantum mechanical models. Here the authors illustrate the potential of machine-learning approaches towards understanding the fundamental processes governing electronic excitations.

    • Florian Häse
    • , Loïc M. Roch
    •  & Alán Aspuru-Guzik

  • Article
    | Open Access

    Eumelanin protects cells from sun damage and is promising for energy conversion applications, but its structure and excited state dynamics are elusive. Here the authors shed light on both aspects combining selective excitation of UV- and visible-absorbing chromophores with time-resolved infrared spectroscopy.

    • Christopher Grieco
    • , Forrest R. Kohl
    •  & Bern Kohler

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