Physical chemistry articles within Nature Communications

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  • Article
    | Open Access

    Experiments with high-molecular-weight polystyrene provide insights into the mechanisms behind rotational-translational decoupling in glassy systems. Specifically, particularly mobile molecules exhibiting anisotropic trajectories are found to play a key role in Debye-Stokes-Einstein breakdown.

    • Nicole L. Mandel
    • , Soohyun Lee
    •  & Laura J. Kaufman

  • Article
    | Open Access

    Sequential energy transfer is ubiquitous in natural light harvesting systems, but most artificial mimics have unsatisfactory energy transfer efficiency. Here, authors synthesize a sequential energy transfer system with overall efficiency of 87.4% via supramolecular copolymerization mimicking the aggregation mode of bacteriochlorophyll pigments in green photosynthetic bacteria.

    • Yifei Han
    • , Xiaolong Zhang
    •  & Feng Wang

  • Article
    | Open Access

    Although mature and systematic theories of molecular photophysics have been developed, it is still challenging to endow clusteroluminogens (CLgens) with designed photophysical properties by manipulating through-space interactions. Here, the authors design three CLgens that show multiple emissions and white-light emission in the crystalline state, and emphasize the important role of secondary through-space interactions between the acceptor and non-conjugated donor units.

    • Jianyu Zhang
    • , Parvej Alam
    •  & Ben Zhong Tang

  • Article
    | Open Access

    Nitrenium ions are highly electrophilic reactive intermediates of formula R−N−R+, nitrogen analogue of carbenes. Here the authors report the detection of a triplet nitrenium ion using time-resolved spectroscopic methods and ab initio computations, allowing a glimpse at the properties and behavior of this important class of intermediates.

    • Lili Du
    • , Juanjuan Wang
    •  & Arthur H. Winter

  • Article
    | Open Access

    Understanding the interaction of single chromophores with nanoparticles remains a challenging task in nanoscience. Here the authors provide insight into the interaction between isolated base-free phthalocyanine molecules and He and Ne nanoclusters in the gas phase using high-resolution two-dimensional spectroscopy.

    • Ulrich Bangert
    • , Frank Stienkemeier
    •  & Lukas Bruder

  • Article
    | Open Access

    Zinc metal is a promising anode material for aqueous secondary batteries. However, the unfavourable morphologies formed on the electrode surface during cycling limit its application. Here, the authors report the tailoring of the surface morphology using a lanthanum nitrate aqueous electrolyte additive.

    • Ruirui Zhao
    • , Haifeng Wang
    •  & Yunhui Huang

  • Article
    | Open Access

    While a hallmark of living systems, developing sensory-motor interactions in inanimate systems remains challenging. Here, authors show that nanoporous surfaces can be used to create stimuli-responsive droplet interplay with shape transformation and complex behaviours reminiscent of living cell actions.

    • Agustin D. Pizarro
    • , Claudio L. A. Berli
    •  & Martín G. Bellino

  • Article
    | Open Access

    Understanding strain dynamics and their relationship with crystallographic facets have been largely unexplored. Here the authors demonstrate how the 3D lattice displacement and strain evolution depend on the crystallographic facets of Pt nanoparticles during CO oxidation reaction, providing new insights in the relationship between facet-related surface strain and chemistry.

    • Maxime Dupraz
    • , Ni Li
    •  & Marie-Ingrid Richard

  • Article
    | Open Access

    The dynamic assembly and disassembly of atoms and molecules is challenging to characterize in real time, with atomic resolution and elemental identification. Here, the authors report direct observation of more than twenty homo and hetero-metallic compounds, including labile Ag-Cu dimers and Au-Ag-Cu trimers.

    • Minori Inazu
    • , Yuji Akada
    •  & Kimihisa Yamamoto

  • Article
    | Open Access

    The endoperoxides of β-carotene play a key role in signaling of photooxidative stress in plant cells and are regarded as the products of chemical deactivation of singlet oxygen. The authors show that these compounds are instead formed in a reaction between oxygen and β-carotene in their triplet states, revealing the importance of the triplet states in the photoprotection of photosynthetic apparatus.

    • Mateusz Zbyradowski
    • , Mariusz Duda
    •  & Leszek Fiedor

  • Article
    | Open Access

    Proteins are promising molecular materials for next-generation electronic devices. Here, the authors fabricated printable digital logic circuits comprising resistors and diodes from self-assembled photosystem I complexes that enable pulse modulation.

    • Xinkai Qiu
    •  & Ryan C. Chiechi

  • Article
    | Open Access

    Manipulating the rotational motions of molecules may provide a tool for controlling chemical processes. Here the authors demonstrate that the rotation of a D2 molecule can be stopped, upon collision with a metal surface, by a magnetic field that affects the rotational levels to a much smaller extent than the energy difference upon de-excitation.

    • Helen Chadwick
    • , Mark F. Somers
    •  & Gil Alexandrowicz

  • Article
    | Open Access

    Understanding the structural origin of the anomalous properties of SiO2 liquid and glass at high pressures is fundamental in wide range of scientific fields. Here, the authors find experimental evidence of a bimodal behavior in the translational order of silicon’s second shell and breaking of local tetrahedral symmetry in SiO2 glass under pressure.

    • Yoshio Kono
    • , Koji Ohara
    •  & Makina Yabashi

  • 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

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