Physical chemistry articles within Nature Communications

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  • 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

    Active coacervate droplets are droplets coupled to a chemical reaction that maintains them out of equilibrium, which can be used to drive active processes, but coacervates are still subject to passive processes that compete with or mask growth. Here, the authors present a nucleotide-based model for active coacervate droplets that form and grow by fuel-driven synthesis of ATP, and, importantly, do not undergo Ostwald ripening.

    • Karina K. Nakashima
    • , Merlijn H. I. van Haren
    •  & Evan Spruijt

  • Article
    | Open Access

    Oxidative allylic C–H functionalizations minimise the need for functional group activation and generate alkenyl-substituted products amenable to further chemical modifications. Here the authors report an oxidant-free, electrocatalytic approach to achieve intramolecular oxidative allylic C–H amination and alkylation by employing tailored cobalt-salen complexes as catalysts.

    • Chen-Yan Cai
    • , Zheng-Jian Wu
    •  & Hai-Chao Xu

  • Article
    | Open Access

    Photon upconversion in lanthanide-doped nanoparticles enables important technological developments. Here the authors demonstrate a mechanism leading to enhanced upconversion emission in core-shell nanoparticles, and long-distance energy transfer between nanoparticles, through triplet state population of an organic surface ligand.

    • Sanyang Han
    • , Zhigao Yi
    •  & Xiaogang Liu

  • Article
    | Open Access

    Femtosecond time-resolved X-ray solution scattering (fs-TRXSS) measurements provide information on the structural dynamics of proteins in solution. Here, the authors present a structure refinement method for the analysis of fs-TRXSS data and use it to characterise the ultrafast structural changes of homodimeric haemoglobin.

    • Yunbeom Lee
    • , Jong Goo Kim
    •  & Hyotcherl Ihee

  • Article
    | Open Access

    Fluorogenic RNA aptamers such as Chili display strong fluorescence enhancement upon aptamer–ligand complex formation. Here, the authors provide insights into the mechanism of fluorescence activation of Chili by solving the crystal structures of Chili with its bound positively charged ligands DMHBO+ and DMHBI+, and they reveal that Chili uses an excited state proton transfer mechanism based on time-resolved optical spectroscopy measurements.

    • Mateusz Mieczkowski
    • , Christian Steinmetzger
    •  & Claudia Höbartner

  • Article
    | Open Access

    The subtle connections between water’s supercooled liquid and glassy states are difficult to characterize. Gartner et al. suggest with MD simulations that the long-range structure of glassy water may reflect signatures of water’s debated second critical point in the supercooled liquid.

    • Thomas E. Gartner III
    • , Salvatore Torquato
    •  & Pablo G. Debenedetti

  • Article
    | Open Access

    Realizing ultra-high work functions (UHWFs) in hole-doped polymer semiconductors remains a challenge due to water-oxidation reactions. Here, the authors determine the role of water-anion complexes in limiting the work function and develop a design strategy for realizing UHWF polymers.

    • Qi-Mian Koh
    • , Cindy Guanyu Tang
    •  & Peter K. H. Ho

  • Article
    | Open Access

    Vibrational energy transfer (VET) is essential for protein function as it is responsible for efficient energy dissipation in reaction sites and is linked to pathways of allosteric communication. Here authors equipped a tryptophan zipper with a VET injector and a VET sensor for femtosecond pump probe experiments to map the VET.

    • Erhan Deniz
    • , Luis Valiño-Borau
    •  & Jens Bredenbeck

  • Article
    | Open Access

    The use of room temperature exciton–polariton Bose–Einstein condensation is limited by the need for external high-finesse microcavities. The authors generate room temperature EPs with single-crystal microribbons as waveguide Fabry–Pérot microcavities, and demonstrate controllable output of coherent light.

    • Ji Tang
    • , Jian Zhang
    •  & Yong Sheng Zhao

  • 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

    The dynamics of water molecules at interfaces controls natural and artificial processes, but experimental investigations have been challenging. Here the authors investigate water molecules on a graphene surface using helium spin-echo spectroscopy, and reveal a regime where freely mobile molecules undergo strong repulsive mutual interactions which inhibit ice nucleation.

    • Anton Tamtögl
    • , Emanuel Bahn
    •  & William Allison

  • Article
    | Open Access

    Predictive computational approaches are fundamental to accelerating solid-state inorganic synthesis. This work demonstrates a computational tractable approach constructed from available thermochemistry data and based on a graph-based network model for predicting solid-state inorganic reaction pathways.

    • Matthew J. McDermott
    • , Shyam S. Dwaraknath
    •  & Kristin A. Persson

  • Article
    | Open Access

    Raman optical activity (ROA) is useful for studying conformational structure and behavior of chiral molecules, but is limited by the weak signals. Here, the authors demonstrate 100x signal enhancement via an all-dielectric approach, using a silicon nanodisk array and exploiting its dark mode.

    • Ting-Hui Xiao
    • , Zhenzhou Cheng
    •  & Keisuke Goda

  • Article
    | Open Access

    UV-induced photodamage that likely occurred during the prebiotic synthesis of DNA and RNA is still an untackled issue for their origin on early Earth. Here, the authors show that substitution of 2,6-diaminopurine for adenine enables repair of cyclobutane pyrimidine dimers with high yields, and demonstrate that both 2,6-diaminopurine and adenine nucleosides can be formed under the same prebiotic conditions.

    • Rafał Szabla
    • , Magdalena Zdrowowicz
    •  & Janusz Rak

  • Article
    | Open Access

    So far, only a few chemical oscillators based on organic reactions have been developed. Here, the authors report both autocatalytic and oscillatory reaction networks that form substituted guanidines from thiouronium salts; when coupled to cascade cyclization, this reaction network produces oscillations in the production of pyrimidine-based heterocycles.

    • Alexander I. Novichkov
    • , Anton I. Hanopolskyi
    •  & Sergey N. Semenov

  • Article
    | Open Access

    The primary energy conversion step in photosynthesis, charge separation, takes place in the reaction center. Here the authors investigate the heliobacterial reaction center using multispectral two-dimensional electronic spectroscopy, identifying the primary electron acceptor and revealing the charge separation mechanism.

    • Yin Song
    • , Riley Sechrist
    •  & Jennifer P. Ogilvie

  • 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

    Furanose species have a key role in the chemistry of life despite their instability over pyranose ones. The authors, through NMR characterization of the anomeric ratios at equilibrium and a non-equilibrium theoretical treatment, show that a steady temperature gradient, at temperatures relevant to the early Earth, favors furanose over pyranose isomers.

    • Avinash Vicholous Dass
    • , Thomas Georgelin
    •  & Francesco Piazza

  • Article
    | Open Access

    The authors here propose a chemical reaction that forms ammoniated phyllosilicates on Ceres. This process could trigger at a very low temperature, suggesting Ceres evolution in a region different from its current location.

    • Santosh K. Singh
    • , Alexandre Bergantini
    •  & Ralf I. Kaiser

  • Article
    | Open Access

    The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics techniques.

    • Emanuele Grifoni
    • , GiovanniMaria Piccini
    •  & Michele Parrinello

  • Article
    | Open Access

    In situ vibrational spectroscopy affords a powerful tool for probing elementary chemical processes on catalytic surfaces. Using surface enhanced Raman scattering, authors identify an array of multicarbon species formed on a Ag nanoparticle catalyst in plasmon-driven reduction of CO2 in water.

    • Dinumol Devasia
    • , Andrew J. Wilson
    •  & Prashant K. Jain

  • Article
    | Open Access

    Three-body dissociation of water, producing one oxygen and two hydrogen atoms, has been difficult to investigate due to the lack of intense vacuum ultraviolet sources. Here, using a tunable free-electron laser, the authors obtain quantum yields for this channel showing that it is a possible route to prebiotic oxygen formation in interstellar environments.

    • Yao Chang
    • , Yong Yu
    •  & Xueming Yang

  • Article
    | Open Access

    Optical pulses can be useful to create and control molecules in higher quantum states. Here the authors use optical pumping to create rotationally excited states of SiO+ molecular ion into super rotor ensemble.

    • Ivan O. Antonov
    • , Patrick R. Stollenwerk
    •  & Brian C. Odom

  • Article
    | Open Access

    Here, the authors experimentally demonstrate chiral transfer over large distances up to 100 nm. They realise the coupling with an achiral nanosphere situated between a pair of distant gold nanorods arranged in a chiral fashion using DNA origami, and observe enhanced circular dichroism signals.

    • Kevin Martens
    • , Felix Binkowski
    •  & Tim Liedl

  • 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

    Exploiting delocalized organic polaritons for enhanced exciton harvesting has been advantageous for organic optoelectronic with planar heterojunctions. Here, the authors report polariton-assisted excitation energy channeling in organic heterojunctions coupled to the same cavity mode.

    • Mao Wang
    • , Manuel Hertzog
    •  & Karl Börjesson

  • Article
    | Open Access

    Predicting the conversion and selectivity of a photochemical reactions is challenging. Here, the authors introduce a framework for the quantitative prediction of the time-dependent progress of a photoligation reaction and predict LED-light induced conversion through a wavelength-resolved numerical simulation.

    • Jan P. Menzel
    • , Benjamin B. Noble
    •  & Christopher Barner-Kowollik

  • Article
    | Open Access

    The Kondo effect can serve as a powerful paradigm to understand strongly correlated many-body processes in physics. Here, Guo et al. utilize single molecule transistor devices as a testbed to study multi-level Kondo correlation and show electrical gate evolution and the universality of the two-stage Kondo effect.

    • Xiao Guo
    • , Qiuhao Zhu
    •  & Wenjie Liang

  • Article
    | Open Access

    Spin-triplet energy transfer in molecular systems underlies important applications for chemistry and devices. Here, the authors investigate the triplet energy transfer in CdSe quantum dots with varying ZnS shell thicknesses to surface-anchored anthracene molecules and identify a stepwise mechanism mediated by endothermic charge-transfer states.

    • Runchen Lai
    • , Yangyi Liu
    •  & Kaifeng Wu

  • Article
    | Open Access

    Two-dimensional perovskite shows potential for optoelectronic applications due to its large exciton binding energy, yet the exciton-phonon interaction with the polar soft lattice is not well-understood. Here, the authors reveal the intermediate coupling regime where exciton polarons are momentarily trapped by lattice vibrations.

    • Weijian Tao
    • , Chi Zhang
    •  & Haiming Zhu

  • Article
    | Open Access

    Aggregation-induced emission (AIE) has proven to be a viable strategy to achieve highly efficient room temperature phosphorescence (RTP) in bulk by restricting molecular motions. Here, the authors present an RTP design strategy by combining the concept of AIE and donor-acceptor motif and demonstrate unusual thermochromic dual phosphorescence.

    • Tao Wang
    • , Zhubin Hu
    •  & Guoqing Zhang

  • 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

    Vibronic coupling is a key feature of molecular electronic transitions, but its visualization in real space is an experimental challenge. Here the authors, using scanning tunneling microscopy induced luminescence, resolve the effect of vibronic coupling with different modes on the electron distributions in real space in a single pentacene molecule.

    • Fan-Fang Kong
    • , Xiao-Jun Tian
    •  & J. G. Hou

  • 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

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