Chemical physics articles within Nature Communications

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  • Article
    | Open Access

    Normal mode analysis is a crucial step in structural biology, but is based on an expensive diagonalisation of the system’s Hessian. Here the authors present INCHING, a GPU-based approach to accelerate this task up to >250 times over current methods for macromolecular assemblies.

    • Jordy Homing Lam
    • , Aiichiro Nakano
    •  & Vsevolod Katritch

  • Article
    | Open Access

    The correlation between asymmetric molecular geometry of non-fullerene acceptors and their optoelectronic properties was unclear. Here, the authors found asymmetric ones exhibit increased open-circuit voltage compared to their symmetric counterparts due to reduced non-radiative charge recombination.

    • Jinfeng Huang
    • , Tianyi Chen
    •  & Lijian Zuo

  • Article
    | Open Access

    Photosynthesis in biological systems occurs in a noisy environment that reduces the lifetime of coherences in the excitation energy transfer. Here the author demonstrate that long-lasting coherences are protected by quantum phase synchronization, realized in dimers by exciton-vibrational coupling where energy dissipation occurs predominantly in resonant anti-symmetric collective modes.

    • Ruidan Zhu
    • , Wenjun Li
    •  & Yuxiang Weng

  • Article
    | Open Access

    Current desalination technologies are energy intensive and suffer from membrane degradation and fouling. Here, authors propose and explore the potential of thermodiffusion as a means of membrane-free, single-phase thermal desalination. A pathway towards a feasible thermodiffusive desalination is provided.

    • Shuqi Xu
    • , Alice J. Hutchinson
    •  & Juan F. Torres

  • Article
    | Open Access

    Radicals are expected to be inactive on metal surfaces. Here the authors describe general intermolecular radical transfer reactions on Ag and Cu surfaces and confirm the reaction mechanism by extensive control experiments.

    • Junbo Wang
    • , Kaifeng Niu
    •  & Lifeng Chi

  • Article
    | Open Access

    Aqueous batteries have a short lifespan due to Al current collector corrosion and Li loss from side reactions on the anode. Here, the authors propose a prototype of self-prolonging aqueous Li-ion batteries by introducing hydrolyzation-type anodic additives to regulate Al corrosion-passivation.

    • Binghang Liu
    • , Tianshi Lv
    •  & Liumin Suo

  • Article
    | Open Access

    The formation of C–H bonds via reaction of small inorganic molecules is of great interest for understanding the transition from inorganic to organic matter, but the detailed mechanisms remain elusive. Here, the authors demonstrate real-time visualization and coherent control of the ultrafast C–H bond formation dynamics in a light-induced bimolecular reaction from inorganic species.

    • Zhejun Jiang
    • , Hao Huang
    •  & Jian Wu

  • Article
    | Open Access

    Solvated electrons can be formed through photo-induced charge-transfer-to-solvent electronic states of halide ions in water. Here, the authors use machine learning accelerated molecular dynamics simulations to follow the evolution of these states for aqueous iodide in detail.

    • Jinggang Lan
    • , Majed Chergui
    •  & Alfredo Pasquarello

  • Article
    | Open Access

    The interconversion of the two spin isomers of formaldehyd has been studied in the gas phase but has never been observed experimentally in the condensed phase. Here the authors report the encapsulation of formaldehyde inside C60 cages and observe spin-isomer conversion of the formaldehyde guest molecules in the cryogenic solid state.

    • Vijyesh K. Vyas
    • , George R. Bacanu
    •  & Richard J. Whitby

  • Article
    | Open Access

    The strong ionic bond in salt is broken by electrostatic interactions with water, but direct observation at the level of a single ion is challenging. Here, the authors have visualized the preferential dissolution of an anion by manipulating a single water molecule.

    • Huijun Han
    • , Yunjae Park
    •  & Hyung-Joon Shin

  • Article
    | Open Access

    Computing platforms based on chemical processes can be an alternative to digital computers in some scenarios but have limited programmability. Here the authors demonstrate a hybrid computing platform combining digital electronics and an oscillatory chemical reaction and demonstrate its computational capabilities.

    • Abhishek Sharma
    • , Marcus Tze-Kiat Ng
    •  & Leroy Cronin

  • Article
    | Open Access

    By performing long ab initio molecular dynamics simulations of water under external electric fields, for up to 500 picoseconds, the authors identify a transition to a ferroelectric amorphous phase at ambient conditions.

    • Giuseppe Cassone
    •  & Fausto Martelli

  • Article
    | Open Access

    Using femtosecond time-resolved heterodyne-detected vibrational sum-frequency generation spectroscopy the authors determine the vibrational relaxation (T1) time of the O-H stretch at the air/water interface by observing the decay of excited-state OH signals, providing a comprehensive picture of the interfacial vibrational relaxation process of water.

    • Woongmo Sung
    • , Ken-ichi Inoue
    •  & Tahei Tahara

  • Article
    | Open Access

    Coacervate-based compartments are attractive as potential protocells, but formation and control of the compartments can be challenging. Here, the authors report the spontaneous formation of core-shell, cell-sized coacervate compartments driven by droplet evaporation.

    • Cheng Qi
    • , Xudong Ma
    •  & Zhou Liu

  • Article
    | Open Access

    The charge-transfer reaction Ar++N2 → Ar+N2+ has been largely studied as a model gas-phase reaction but many aspects remain to be understood. Here, differential cross sections of the reaction are measured and calculated with Ar+ prepared in 2P1/2 state, showing that the charge-transfer dynamics differs significantly for Ar+(2P1/2) compared to Ar+(2P3/2) when colliding with N2.

    • Guodong Zhang
    • , Dandan Lu
    •  & Hong Gao

  • Article
    | Open Access

    In-situ cryo-electron microscopy in thin amorphous ice films and ice-dynamics simulations reveal polymorph-dependent growth kinetics of nanoscale ice crystals. Hetero-crystalline ice exhibits anisotropic growth: fast-growing facets are associated with low-density interfaces, driving tetrahedral ordering of interfacial H2O molecules and accelerating ice growth.

    • Minyoung Lee
    • , Sang Yup Lee
    •  & Dong June Ahn

  • Article
    | Open Access

    Spin and charge dynamics are inevitably linked, the study of the one often illuminating the other. Here, the authors study spin relaxation in ambipolar polymers and, backed by simulations, show how charge dynamics and wavefunction localization together set relaxation times up to room temperature.

    • Remington L. Carey
    • , Samuele Giannini
    •  & Henning Sirringhaus

  • Article
    | Open Access

    Neural wavefunctions have become a highly accurate approach to solve the Schrödinger equation. Here, the authors propose an approach to optimize for a generalized wavefunction across compounds, which can help developing a foundation wavefunction model.

    • Michael Scherbela
    • , Leon Gerard
    •  & Philipp Grohs

  • Article
    | Open Access

    The mechanism of calcium carbonate formation has been of interest for decades, but additive-controlled systems are poorly understood. Here the authors show that polycarboxylates facilitate bicarbonate entrapment and thereby inhibit nucleation. Distinct water environments in amorphous calcium carbonate nanoparticles arise from colloidal formation pathways and lead to mineral conductivity.

    • Maxim B. Gindele
    • , Sanjay Vinod-Kumar
    •  & Guinevere Mathies

  • Article
    | Open Access

    Hydrated electrons at the water/air interface participate in natural and synthetic processes, but investigation of their properties remains challenging. Here the authors show that most of their electron density is solvated below the dividing surface and solvates into the bulk in around 10 picoseconds, leaving its phenoxyl radical source at the interface.

    • Caleb J. C. Jordan
    • , Marc P. Coons
    •  & Jan R. R. Verlet

  • Article
    | Open Access

    Most proteins mediating biomineralization in nature are not well structured, and the structures of the relevant protein-mineral interfaces regulating mineralization are elusive. Here, the authors computationally design proteins that modulate calcium carbonate mineralization to generate hybrid materials and elucidate the roles of designed proteins in controlling mineralization.

    • Fatima A. Davila-Hernandez
    • , Biao Jin
    •  & David Baker

  • Article
    | Open Access

    The many-body dispersion (MBD) framework models long-range electronic correlation and optical response of molecular systems. Here, the authors present a second-quantized MBD method that opens an efficient path to treating collective quantum fluctuations in molecular complexes with large number of atoms.

    • Matteo Gori
    • , Philip Kurian
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    A good understanding of the mechanism behind organic electrooxidation is crucial for the development of efficient energy conversion technology. Here, the authors find that trivalent nickel is capable of oxidizing organics through a nucleophilic attack and electron transfer via a non-redox process.

    • Yuandong Yan
    • , Ruyi Wang
    •  & Zhigang Zou

  • Article
    | Open Access

    Nitrogen can form a maximum of three shared electron-pair bonds to complete its octet, suggesting the maximum bond order of nitrogen is three. Here, the authors report a joint photoelectron spectroscopy and quantum chemical study, showing a quadruple bond between nitrogen and thorium in thorium nitride.

    • Zejie Fei
    • , Jia-Qi Wang
    •  & Jun Li

  • Article
    | Open Access

    Stannous fluoride (SnF2) is a common fluoride source and antimicrobial agent used in commercial toothpaste products. Here, the authors show how dynamic nuclear polarization can be used to perform 119Sn nuclear magnetic resonance spectroscopy experiments that probe the molecular structure of tin ions in commercial toothpastes.

    • Rick W. Dorn
    • , Scott L. Carnahan
    •  & Aaron J. Rossini

  • Article
    | Open Access

    Understanding the activity and selectivity of metal catalysts requires elucidating the dynamics of CO2•− radicals bound to the surface. Here, the authors use pulse radiolysis to directly observe the stabilization process of CO2•− radicals at nanoscale metallic sites from nanoseconds to seconds.

    • Zhiwen Jiang
    • , Carine Clavaguéra
    •  & Mehran Mostafavi

  • Article
    | Open Access

    Homochirality, a key feature of life, has unknown origins. Magnetic mineral surfaces can act as chiral agents, but are only weakly magnetized by nature. Here, the authors report the uniform magnetization of magnetite by an RNA precursor that spreads across the surface like an avalanche.

    • S. Furkan Ozturk
    • , Deb Kumar Bhowmick
    •  & Dimitar D. Sasselov

  • Article
    | Open Access

    An achiral molecule can acquire a chiral spectroscopic signature when interacting with a chiral host. Here, the authors report the asymmetry in the electron distribution following ionisation of phenol complexed by chiral methyloxirane, which reflects an induced chirality onto the achiral phenol.

    • Etienne Rouquet
    • , Madhusree Roy Chowdhury
    •  & Anne Zehnacker

  • Article
    | Open Access

    The ζ-N2 phase is key for comprehending the pressure-driven molecular to polymeric shift in nitrogen. Here, the authors resolved the crystal structure of ζ-N2 and identified a gradual delocalization of its electronic density under pressure, culminating in the initiation of nitrogen’s polymerization.

    • Dominique Laniel
    • , Florian Trybel
    •  & Natalia Dubrovinskaia

  • Article
    | Open Access

    Radiolysis is known for damaging crystals. Here, using STEM, researchers observed radiolysis-driven bond-breakage, atomic movements, & crystal restructuring in rutile TiO2, and proposed a “2-step rolling” model of building blocks. These results open possibilities for constructive use of radiolysis.

    • Silu Guo
    • , Hwanhui Yun
    •  & K. Andre Mkhoyan

  • Article
    | Open Access

    Understanding liquid behavior is a challenge due to their disorder nature and rapid molecular rearrangements. Here, the authors show how weak interactions between OH groups and aromatic rings can participate in cooperative mechanisms that give rise to highly structured molecular arrangements in the liquid state.

    • Camilla Di Mino
    • , Andrew G. Seel
    •  & Neal T. Skipper

  • Article
    | Open Access

    Organic martensitic compounds are emerging smart materials with intriguing physical properties. Here authors show that upon H/F substitution a series of 1,4,5,8-naphthalenediimide derivatives exhibit reversible ferroelectric and martensitic transitions with a large thermal hysteresis.

    • Nan Zhang
    • , Wencong Sun
    •  & Han-Yue Zhang

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