Chemical physics articles within Nature Communications

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  • Article
    | Open Access

    Optical properties of organic semiconductors enable various optoelectronic applications. Müller et al. report a large exciton bandwidth in a crystalline organic material and attribute it to the strong Coulomb interaction in directed exciton pathways induced by the donor–acceptor type molecular structure.

    • Kai Müller
    • , Karl S. Schellhammer
    •  & Frank Ortmann

  • Article
    | Open Access

    Capturing the detailed structural evolution of electronic excited states is a challenging but critical step to understand and control ultrafast molecular dynamics. Here, combining a Coulomb explosion imaging approach and molecular dynamics simulations, the authors retrieve the transient geometry of the ground and excited states of D2O mono- and dication with few femtosecond, few picometre accuracy.

    • Zhenzhen Wang
    • , Xiaoqing Hu
    •  & Dajun Ding

  • Article
    | Open Access

    Thermodynamics predicts equilibrium crystal structures and kinetics discover the pathway to form them. The authors investigate the interplay of thermodynamics and kinetics in the formation of colloidal clusters and reveal a bifurcation at an early stage of the crystallization process.

    • Chrameh Fru Mbah
    • , Junwei Wang
    •  & Michael Engel

  • Article
    | Open Access

    A π-electron-deficient cavity in halogen-substituted polyaromatic hydrocarbon compounds, the so-called π-holes, have been predicted theoretically. Here authors present an experimental resolution of the πhole on a single molecule using the Kelvin probe force microscopy.

    • B. Mallada
    • , M. Ondráček
    •  & P. Jelínek

  • Article
    | Open Access

    Hyperpolarized magnetic resonance imaging (MRI) has the potential to revolutionize MRI applications, but requires large and clumsy instruments. Here, the authors present a 0.5 T benchtop system that allows to hyperpolarize, image, and spy on nuclear spins like 13C within seconds.

    • Frowin Ellermann
    • , Aidan Sirbu
    •  & Andrey N. Pravdivtsev

  • Article
    | Open Access

    The behaviour of ions solvated in water is highly ion-specific. Introducing a length scale that captures the interplay between ion-water and inter-water interactions, along with considering the bond-orientational order of the hydration shell, provides an explanation for the ion-specific effects observed in salt solutions.

    • Rui Shi
    • , Anthony J. Cooper
    •  & Hajime Tanaka

  • Article
    | Open Access

    Experimental realizations of absolute enantioselection, without chiral catalysis or chiral ingredients, has been challenging. Here, the authors obtain enantioselectivity in mesoscale helical supramolecules consisting only of achiral molecules by exploiting chiral-induced spin selectivity (CISS) effect.

    • Hiroki Aizawa
    • , Takuro Sato
    •  & Hiroshi M. Yamamoto

  • Article
    | Open Access

    Control of chemical reactivity through excitation of rotational states is a relatively unexplored process that may play a role in interstellar chemistry. Here the authors show a marked acceleration of the hydrogen abstraction reaction between SiO+ and H2 by exciting super-rotor states of SiO+, in a joint experimental and theoretical study.

    • Sruthi Venkataramanababu
    • , Anyang Li
    •  & Brian C. Odom

  • Article
    | Open Access

    Since its discovery, the sensitivity of Nuclear Magnetic Resonance has increased steadily. Here the authors report on a liquid-state NMR methodology that increases the sensitivity of the diffusion coefficient measurements 10–100- fold, allowing to use microgram quantities of compounds, while reducing the measurement time to few minutes.

    • George Peat
    • , Patrick J. Boaler
    •  & Dušan Uhrín

  • Article
    | Open Access

    The conversion of light into heat is a key process for plasmonic-catalytic applications. Here, the authors investigate how the design of the bimetallic interface affects the photothermal heating properties in Au/Pd nanostructures by applying thermometry at the single-particle level.

    • Julian Gargiulo
    • , Matias Herran
    •  & Emiliano Cortés

  • Article
    | Open Access

    Variational approaches combined with machine learning are promising for solving quantum many-body problems, but they often suffer from scaling and optimization issues. Here the authors demonstrate that a stochastic representation of wavefunctions enables reducing the ground state search to standard regression.

    • Hristiana Atanasova
    • , Liam Bernheimer
    •  & Guy Cohen

  • Article
    | Open Access

    The phase transition between water and ice is a ubiquitous phenomenon in nature. Here, the authors conduct a time-resolved x-ray scattering experiment using X-ray Free Electron Lasers to elucidate a comprehensive picture of the melting and recrystallization dynamics of crystalline ice, based on direct structural information.

    • Cheolhee Yang
    • , Marjorie Ladd-Parada
    •  & Kyung Hwan Kim

  • Article
    | Open Access

    Catalytic CO2 dissociation pathways are selectively determined by surface geometry in heterogeneous catalysis. The authors find that the stepped Cu surfaces effectively affect CO2 activation in elementary reaction steps at the atomic level

    • Jeongjin Kim
    • , Youngseok Yu
    •  & Jeong Young Park

  • Article
    | Open Access

    The collective intermolecular dynamics of protein and water molecules, which overlap in subterahertz frequencies, are relevant for protein function expressions. Here the authors develop highly sensitive dielectric measurements, revealing that protein hydration is nonthermally accelerated by sub-terahertz irradiation.

    • Jun-ichi Sugiyama
    • , Yuji Tokunaga
    •  & Masahiko Imashimizu

  • Article
    | Open Access

    ‘Molecular motors, fuelled by various physical and chemical means, can perform asymmetric linear and rotary motions that are inherently related to their asymmetric shapes. Here, the authors describe silver-organic micro-complexes of random shapes that exhibit macroscopic unidirectional rotation on water surface through the asymmetric release of cinchonine or cinchonidine chiral molecules.

    • Itai Carmeli
    • , Celine M. Bounioux
    •  & Shachar E. Richter

  • Article
    | Open Access

    Electrocyclic reactions proceed through critical geometries, which are known as pericyclic transition states in thermal reactions and pericyclic minima in photochemical reactions. Here, the authors image the structure of a pericyclic minimum in real time using a combination of ultrafast electron diffraction and ab initio dynamics simulations.

    • Y. Liu
    • , D. M. Sanchez
    •  & T. J. A. Wolf

  • Article
    | Open Access

    Supercooled water in so-called “no man’s land” promises to reveal the origin of the water anomalies. Here, the authors use electron diffraction to provide the first characterization that spans this temperature range, which narrows down the array of possible explanations.

    • Constantin R. Krüger
    • , Nathan J. Mowry
    •  & Ulrich J. Lorenz

  • Article
    | Open Access

    Spontaneous Raman scattering is classically understood as an incoherent process. Here, the authors demonstrate that macroscopic quantum coherence among billions of vibrating molecules in a liquid is generated when single photon detection and single spatio-temporal mode excitation are implemented.

    • Valeria Vento
    • , Santiago Tarrago Velez
    •  & Christophe Galland

  • Article
    | Open Access

    The colloidal composites of gel and solid inclusions are more commonly encountered in real life. Using simulations, authors identify two lengthscales whose interplay generically controls the gelation in composite gels.

    • Yujie Jiang
    •  & Ryohei Seto

  • Article
    | Open Access

    Photoabsorption and electron capture are known to induce quantum coherence in molecular dynamics. Here, the authors show that a non-resonant inelastic scattering of incoherent electrons induces such a coherence, which is the most general but hitherto unexplored way of triggering the coherent dynamics in a molecule.

    • Akshay Kumar
    • , Suvasis Swain
    •  & Vaibhav S. Prabhudesai

  • Article
    | Open Access

    Experiments suggest that placing molecules in an infrared cavity alters their reactivity, an effect lacking a clear theoretical explanation. Here, the authors show that the key to understanding this process may lie in quantum light-matter interactions.

    • Lachlan P. Lindoy
    • , Arkajit Mandal
    •  & David R. Reichman

  • Article
    | Open Access

    The mixing between Frenkel and charge-transfer characters in molecular excitons is difficult to analyze. Here, the authors demonstrate the onset and evolution of the mixing using 2D perylene molecular crystals by measuring the reorientation of emission transition dipoles with varying thicknesses.

    • Dogyeong Kim
    • , Sol Lee
    •  & Sunmin Ryu

  • Article
    | Open Access

    An accurate ab initio calculation of molecules is fundamental to chemical and physical sciences. Here, the authors integrate a neural-network wavefunction into the fixed-node diffusion Monte Carlo, resulting in accurate calculations of a diverse range of systems, offering insights into complex many-body electronic wave functions.

    • Weiluo Ren
    • , Weizhong Fu
    •  & Ji Chen

  • Article
    | Open Access

    Normally, the diffusion of the object is suppressed in the confined space. Here, by regulating the degrees of freedom of the molecule, authors demonstrate ultrafine diffusion in the sub-nano space.

    • Jiamin Yuan
    • , Mingbin Gao
    •  & Anmin Zheng

  • Article
    | Open Access

    Understanding phonon-induced relaxation in molecular qubits is a crucial step in realizing their application potential. Garlatti at al. use a combination of inelastic X-ray scattering and density functional theory to investigate the role of low-energy phonons on spin relaxation of a prototypical molecular qubit.

    • E. Garlatti
    • , A. Albino
    •  & S. Carretta

  • Article
    | Open Access

    Despite their high brightness and long-lived emission, lanthanide based circularly polarised luminophores have not been fully exploited for real-life application. Here, the authors present an all solid-state circularly polarised luminescence camera to facilitate ad hoc time-resolved enantioselective differential chiral contrast-based one-shot photography that can be applied in life and material sciences.

    • Davide F. De Rosa
    • , Patrycja Stachelek
    •  & Robert Pal

  • Article
    | Open Access

    Colloidal particles bonding via attractive patches mimic the bonding of atoms in atomic compounds and materials. By assembling patchy particles into the graphene lattice, the authors obtain insight into lattice defects in this important 2D material.

    • Piet J. M. Swinkels
    • , Zhe Gong
    •  & Peter Schall

  • Article
    | Open Access

    The collective nature of reorientational dynamics in water remains poorly understood. Here, the authors show that large angular fluctuations require a highly cooperative dynamics involving correlated motion of many water molecules in the hydrogen-bond network that form spatially connected clusters.

    • Adu Offei-Danso
    • , Uriel N. Morzan
    •  & Asja Jelic

  • Article
    | Open Access

    The atomic pathway in the photoinduced ultrafast structural phase transition of VO2 has been a controversial problem for a long time. Here the authors, using MeV ultrafast electron diffraction, show that the melting of V-V dimers and the transformation of crystal symmetry are two processes with different timescales.

    • Chenhang Xu
    • , Cheng Jin
    •  & Dong Qian

  • Article
    | Open Access

    Singlet fission is recognized as an enabling process for next-generation solar cells. Here the authors design a molecular system where specific spin sub-levels can be initialized to produce a highly entangled state and demonstrate that the coherence between magnetic sub-levels of that state is preserved at higher temperatures than those encountered in conventional superconducting quantum hardware.

    • Ryan D. Dill
    • , Kori E. Smyser
    •  & Joel D. Eaves

  • Article
    | Open Access

    Crystalline solids are commonly associated with their hard and faceted nature. Here, the authors report the transition from hard to soft and deformable, observed in the gradual dissolution of salt crystals that harbor water in their crystalline framework.

    • Rozeline Wijnhorst
    • , Menno Demmenie
    •  & Noushine Shahidzadeh

  • Article
    | Open Access

    DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in electronic structure information not only for pure water but also for molecules dissolved in it

    • Suhwan Song
    • , Stefan Vuckovic
    •  & Kieron Burke

  • Article
    | Open Access

    In situ studies of the spatio-temporal behavior of individual well-defined nanosized compartments are paramount in heterogeneous catalysis. Here, a transition from oscillating to chaotic behaviour was observed in catalytic hydrogen oxidation on a rhodium nanocrystal serving as a model of a single catalytic particle.

    • Maximilian Raab
    • , Johannes Zeininger
    •  & Günther Rupprechter

  • Article
    | Open Access

    In heterogeneous colloidal systems, composition, shape, structure and physical properties result from the trade-off between thermodynamic and kinetic effects during nucleation and growth. Here, the authors demonstrate that kinetic and thermodynamic effects can be disentangled by careful selection of a colloidal systems and controlling phase separation in microfluidic devices

    • Hamed Almohammadi
    • , Sandra Martinek
    •  & Raffaele Mezzenga

  • Article
    | Open Access

    Obtaining experimental evidence of a liquid-liquid phase transition in supercooled water is challenging due to the rapid crystallization. Here the authors drive low-density amorphous ice to the conditions of liquid-liquid coexistence using ultrafast laser heating and observe the liquid-liquid phase transition with femtosecond x-ray laser pulses.

    • Katrin Amann-Winkel
    • , Kyung Hwan Kim
    •  & Anders Nilsson

  • Article
    | Open Access

    The abundances of small Polycyclic Aromatic Hydrocarbons (PAHs) observed in interstellar clouds has surprised astronomers and confounded astrochemical models. Here, the authors show that fast radiative cooling by Recurrent Fluorescence efficiently stabilizes the small PAH cation 1-cyanonaphthalene.

    • Mark H. Stockett
    • , James N. Bull
    •  & Boxing Zhu

  • Article
    | Open Access

    Deep neural networks can learn and represent nearly exact electronic ground states. Here, the authors advance this approach to excited states, achieving high accuracy across a range of atoms and molecules, opening up the possibility to model many excited-state processes.

    • M. T. Entwistle
    • , Z. Schätzle
    •  & F. Noé

  • Article
    | Open Access

    3d transition metal nanoparticles are of interest in fields ranging from spintronics, catalysis, and biomedicine. This paper provides a detailed picture of the oxidation of cobalt nanoparticles and benchmarks the development of models for the metal oxidation and magnetic phenomena at the nanoscale.

    • Jaianth Vijayakumar
    • , Tatiana M. Savchenko
    •  & Armin Kleibert

  • Article
    | Open Access

    How electron energy damp to lattice vibrations (phonons) in MXenes has not yet been unraveled. Here, the authors demonstrate an energy damping channel in which the Ti3C2Tx plasmonic electron energy transfers to coherent phonons by nonthermal electron mediation after Landau damping, without involving electron-electron scattering.

    • Qi Zhang
    • , Jiebo Li
    •  & Xueming Yang

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