Physical chemistry articles within Nature Communications

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  • Article
    | Open Access

    The photosystem II reaction center (PSII-RC) is a model system to understand the initial steps of photosynthesis, but its excited state dynamics is difficult to disentangle with most spectroscopic methods. Here the authors perform a two-dimensional electronic-vibrational spectroscopic study of PSII-RC, providing detailed insight into such dynamics and into the mechanism of charge separation.

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

  • 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

  • Article
    | Open Access

    Gaining insight on the structural transformations from atomic clusters to bulk materials is challenging. Here the authors synthesize a continuous cluster of germanium Ge244−, which can be viewed as two terminal Ge9 units bridged via a Ge6 central fragment, and characterize it by several techniques including X-ray diffraction; theoretical analysis indicates the presence of three aligned independent aromatic fragments.

    • Hong-Lei Xu
    • , Nikolay V. Tkachenko
    •  & Zhong-Ming Sun

  • Article
    | Open Access

    The authors report non-adiabatic first principles molecular dynamics to show how an achiral molecule can be converted to a chiral one upon photoexcitation. These results demonstrate the possibility of asymmetric photochemistry starting from achiral reactants.

    • Umberto Raucci
    • , Hayley Weir
    •  & Todd J. Martínez

  • Article
    | Open Access

    It is of high importance to understand the origin of single-atom Fe-N4 activity in oxygen reduction reaction. Here, the authors provide a model to understand the catalytic activity of Fe-N4 site from the spatial structure and energy level of the frontier orbitals by density functional theory calculations.

    • Kang Liu
    • , Junwei Fu
    •  & Min Liu

  • Article
    | Open Access

    Development of organic electronic materials relies on understanding structure-function relationships in conjugated polymers but the synthetic workload to make large numbers of new compounds presents a practical barrier to properly survey conjugated organic derivatives. Here, the authors use automated synthesis to prepare a library of conjugated oligomers with systematically varied side chain composition followed by single-molecule characterization of charge transport.

    • Songsong Li
    • , Edward R. Jira
    •  & Charles M. Schroeder

  • Article
    | Open Access

    Here, the authors report the use of ultrahigh vacuum tip-enhanced Raman spectroscopy to characterize the oxidation processes of monolayer borophene with atomic-scale resolution and single-bond sensitivity, demonstrating the potential of the technique for probing the local chemistry of surface adsorbates on low-dimensional materials.

    • Linfei Li
    • , Jeremy F. Schultz
    •  & Nan Jiang

  • Article
    | Open Access

    Helically twisted conductive nanocarbon materials are applicable to optoelectronic and electromagnetic molecular devices but the design of nanocarbons with an absorption edge in the low energy region is challenging. Here, the authors report the synthesis of a helically fused oligophenanthrenes and demonstrate an increased effective conjugation length leading to an absorption edge in the NIR region.

    • Yusuke Nakakuki
    • , Takashi Hirose
    •  & Kenji Matsuda

  • Article
    | Open Access

    Molecules that collectively exhibit laser-like phenomena at room temperature offer exciting prospects for the future of chemical synthesis. Here, the authors study hybrid light-molecule systems that show such a laser-like state known as a vibrational polariton condensate, and theoretically observe a large effect of this state on chemical reactivity at room temperature.

    • Sindhana Pannir-Sivajothi
    • , Jorge A. Campos-Gonzalez-Angulo
    •  & Joel Yuen-Zhou

  • Article
    | Open Access

    The reorientational dynamics of A-site cations in two-dimensional organic-inorganic hybrid perovskites play an important role in determining their physical properties. Here the authors use solid state NMR and isotope labelling to reveal multiple modes of reorientational motions of methylammonium cations and the role of structural rigidity of the organic spacers on their dynamics.

    • Cheng-Chieh Lin
    • , Shing-Jong Huang
    •  & Tsyr-Yan Yu

  • Article
    | Open Access

    Knowing the age of malaria-transmitting mosquitoes is important to understand transmission risk as only old mosquitoes can transmit the disease. Here, the authors develop a method based on mid-infrared spectra of mosquito cuticle that can rapidly identify the species and age class of main malaria vectors.

    • Doreen J. Siria
    • , Roger Sanou
    •  & Francesco Baldini

  • Article
    | Open Access

    The long-standing question whether ammonia dimer is hydrogen bonded is solved by first-principles quantum mechanical calculations. The authors show that the dimer is extremely fluxional, but the probability of hydrogen-bonded configurations prevails.

    • Jing Aling
    • , Krzysztof Szalewicz
    •  & Ad van der Avoird

  • Article
    | Open Access

    Conventional silicon-based transistors, which sit at the heart of every computer, are fast approaching the limit of miniaturisation. Here, Meng et al demonstrate a field-effect transistor composed of a single rutheniumdiarylethene molecule with large on/off ratio.

    • Linan Meng
    • , Na Xin
    •  & Xuefeng Guo

  • Article
    | Open Access

    There are few well-balanced heat storage materials up to date. Here, the authors report that δ-type K0.33MnO2 ∙ nH2O can be an excellently balanced heat storage material exhibiting a “water-intercalation mechanism”.

    • Takuya Hatakeyama
    • , Norihiko L. Okamoto
    •  & Tetsu Ichitsubo

  • Article
    | Open Access

    Liquid−liquid transitions (LLTs) have been reported for some molecular systems but are difficult to observe under high pressure conditions. Here the authors report and characterize a first-order LLT in a series of ionic liquids containing the trihexyl(tetradecyl)phosphonium cation and anions of different sizes and shapes, using calorimetric and dielectric measurements.

    • Zaneta Wojnarowska
    • , Shinian Cheng
    •  & Marian Paluch

  • Article
    | Open Access

    Anionic aluminium clusters are promising candidates for the fabrication of superatom-assembled nanomaterials. Here, the authors report enhanced stability for Al13− and boron-doped B@Al12− on a molecularly decorated p-type organic substrate.

    • Masahiro Shibuta
    • , Tomoya Inoue
    •  & Atsushi Nakajima

  • Article
    | Open Access

    The photodissociation of transition metal carbonyls is involved in catalysis and synthetic processes. Here the authors, using semi-classical excited state molecular dynamics, observe details of the early stage dynamics in the photodissociation of Fe(CO)5, including synchronous bursts of CO at periodic intervals of 90 femtoseconds.

    • Ambar Banerjee
    • , Michael R. Coates
    •  & Michael Odelius

  • Article
    | Open Access

    The reactive uptake of N2O5 to aqueous aerosol is a major loss channel for nitrogen oxides in the troposphere. Here authors report a theoretical investigation on the N2O5 uptake into aqueous aerosol and determine the hydrolysis rates by numerically solving a molecularly detailed reaction–diffusion equation.

    • Vinícius Wilian D. Cruzeiro
    • , Mirza Galib
    •  & Andreas W. Götz

  • 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

    Pyruvic acid and its conjugate base, the pyruvate anion, are largely present in the atmosphere. Here the authors, using photoelectron imaging and quantum chemistry calculations, investigate the photochemistry of isolated pyruvate anions initiated by UVA radiation and report the formation of CO2, CO, and CH3− further decomposing into CH3 and a free electron.

    • Connor J. Clarke
    • , Jemma A. Gibbard
    •  & Basile F. E. Curchod

  • 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

    Time-resolved NMR spectra provide unique structural and dynamical information, but their measurement in systems undergoing chemical reactions is challenging. Here the authors, combining single-scan spectroscopic imaging, rapid mixing and continuous flow techniques, obtain chemically resolved snapshots of a reacting system throughout the reaction coordinate.

    • Michael J. Jaroszewicz
    • , Mengxiao Liu
    •  & Lucio Frydman

  • Article
    | Open Access

    Associative electronic detachment (AED) reactions of anions play a key role in many natural processes. Here, Hassan and colleagues investigate AED reactions between hydroxyl anions and ultracold rubidium atoms in a hybrid atom-ion trap, revealing different dynamics for collisions with ground and electronically excited state rubidium.

    • Saba Zia Hassan
    • , Jonas Tauch
    •  & Matthias Weidemüller

  • 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

    Oxygen production using electrolysis will be critical for life support and refueling on the Moon and Mars. Herein, electrolysis under lunar and Martian gravity was found to be less efficient than electrolysis under Earth’s gravity, and predictable from data obtained using ground-based systems.

    • Bethany A. Lomax
    • , Gunter H. Just
    •  & Mark D. Symes

  • Article
    | Open Access

    The internal Stark effect, a shift of the spectral lines of a chromophore induced by electrostatic fields in its close environment, plays an important role in nature. Here the authors observe a Stark shift in the fluorescence spectrum of a phthalocyanine molecule upon charge modifications within the molecule itself, achieved by sequential removal of the central protons with a STM tip.

    • Kirill Vasilev
    • , Benjamin Doppagne
    •  & Guillaume Schull

  • 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 electronic structures of photoactive proteins underlie many natural photoinduced processes. The authors, using UV liquid-microjet photoelectron spectroscopy and quantum chemistry calculations, determine electron detachment energies of the green fluorescent protein chromophore in aqueous solution, approaching conditions of the protein environment.

    • Omri Tau
    • , Alice Henley
    •  & Helen H. Fielding

  • Article
    | Open Access

    Chiroptical properties of amino acids are challenging to investigate in the gas phase due to the low vapor pressure of these molecules. Here the authors succeed in measuring circular dichroism active transitions and anisotropies in the ultraviolet range for several gas-phase amino acids, shedding light on the interactions between molecules and circularly polarized light that lead to chiral symmetry breaking.

    • Cornelia Meinert
    • , Adrien D. Garcia
    •  & Uwe J. Meierhenrich

  • Article
    | Open Access

    One approach to altering the properties of π-conjugated oligomers is conformational engineering, in which the degree of rotation around the bonds linking monomers is restricted. Here the authors apply the conformational engineering approach on individual monomers using tethers of varying lengths to twist the aromatic units, and study the effects of varying the angles.

    • Anjan Bedi
    • , Amit Manor Armon
    •  & Ori Gidron

  • 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

    Time-resolved circular dichroism spectra can reveal changes in chirality on ultrashort time scales, but achieving sub-picosecond time resolution is still a challenge. Here the authors demonstrate 100-femtosecond time-resolved CD mapping of polyfluorene copolymer thin films, revealing a supramolecular origin of their chiroptical response.

    • Marius Morgenroth
    • , Mirko Scholz
    •  & Thomas Lenzer

  • 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

    The photophysical mechanism by which nucleosides dissipate energy after UV light irradiation is still under debate. Here the authors, using ultrafast time resolved optical spectroscopies and quantum chemical computations, resolve the early steps of such mechanism in uridine and 5-methyluridine in aqueous solution.

    • Rocío Borrego-Varillas
    • , Artur Nenov
    •  & Giulio Cerullo

  • Article
    | Open Access

    Nonphotochemical quenching (NPQ) protects photosynthetic complexes from damage due to excess light. Here the authors explore different conformations of the plant CP29 light harvesting complex, showing how protein tuning of carotenoid excitation energies and carotenoid-chlorophyll interactions account for NPQ.

    • Edoardo Cignoni
    • , Margherita Lapillo
    •  & Benedetta Mennucci

  • 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

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