Electronic structure of atoms and molecules articles within Nature Communications

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  • Article
    | Open Access

    Color centers in diamond have been proposed as a link between remote superconducting units in hybrid quantum systems, where their orbital degree of freedom is utilized. Here the authors report coherent electric-field control of the orbital state of a neutral NV center in diamond.

    • Hodaka Kurokawa
    • , Keidai Wakamatsu
    •  & Hideo Kosaka

  • Article
    | Open Access

    Understanding excitonic optical excitations is integral to improving optoelectronic and photovoltaic semiconductor devices. Here, Bennecke et al. use photoemission exciton tomography to unravel the multiorbital electron and hole contributions of entangled excitonic states in the prototypical organic semiconductor C60.

    • Wiebke Bennecke
    • , Andreas Windischbacher
    •  & Stefan Mathias

  • Article
    | Open Access

    In trilobite Rydberg molecules a ground state atom is coupled to a Rydberg (high-angular momentum) atom, and a potential well is formed in their potential energy curves. Here the authors report observation of vibrational series in pure trilobite rubidium Rydberg molecules created by three-photon photoassociation.

    • Max Althön
    • , Markus Exner
    •  & Herwig Ott

  • Article
    | Open Access

    Uncovering the mechanism behind neutral H2 formation from ionised hydrocarbon molecules still poses severe challenges. Here, based on the orbital fingerprints in the photoelectron momentum distributions, the authors were able to resolve the contributions of the ground and excited ionic states to the H2 formation channel.

    • Yizhang Yang
    • , Hao Ren
    •  & Dajun Ding

  • Article
    | Open Access

    Reliably identifying transient intermediates is crucial to elucidate chemical reaction mechanisms. Here, the authors use femtosecond Fe Kβ main line and valence-to-core x-ray emission spectroscopy to characterize a short-lived intermediate of the aqueous ferricyanide photo-aquation reaction.

    • Marco Reinhard
    • , Alessandro Gallo
    •  & Dimosthenis Sokaras

  • Article
    | Open Access

    The quantum properties of hydrogen atoms in zeolite-catalyzed reactions are generally neglected due to high computational costs. Here, the authors leverage machine learning to derive accurate quantum kinetics for proton transfer reactions in heterogeneous catalysis.

    • Massimo Bocus
    • , Ruben Goeminne
    •  & Veronique Van Speybroeck

  • Article
    | Open Access

    Breaking of Lorentz symmetry is related to the unification of fundamental forces and the extension of the standard model. Here the authors provide updated bounds on the Lorentz violation, by using measurements with trapped Yb+ ion, that represent an improvement over existing results.

    • Laura S. Dreissen
    • , Chih-Han Yeh
    •  & Tanja E. Mehlstäubler

  • Article
    | Open Access

    Atoms and molecules under extreme temperature and pressure can be investigated using dense plasmas achieved by laser-driven implosion. Here the authors report spectral change of copper in billions atmosphere pressure that can only be explained by a self-consistent approach.

    • S. X. Hu
    • , David T. Bishel
    •  & Timothy Walton

  • Article
    | Open Access

    Accurately computed chemisorption energies are essential for modeling catalytic conversions in heterogeneous catalysis, but are challenging to obtain. Here authors combine two approaches to improve this situation: standard DFT applied to the extended system, and small cluster models that can be treated with higher-level computational techniques to improve the description of chemical bonding.

    • Rafael B. Araujo
    • , Gabriel L. S. Rodrigues
    •  & Lars G. M. Pettersson

  • Article
    | Open Access

    High-precision measurements are useful to find isotopic shifts and electron correlation. Here the authors measure electron affinity and hyperfine splitting of atomic oxygen with higher precision than previous studies.

    • Moa K. Kristiansson
    • , Kiattichart Chartkunchand
    •  & Dag Hanstorp

  • Article
    | Open Access

    Ultrafast pulses are useful to investigate the electron dynamics in excited atoms, molecules and other complex systems. Here, the authors measure transient photoelectron momentum maps following the free-electron laser pulse-induced ionization of a bilayer pentacene thin film on Ag (110) by using time-resolved orbital tomography.

    • Kiana Baumgärtner
    • , Marvin Reuner
    •  & Markus Scholz

  • 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

    Measuring photoionization time delays is an interesting and challenging topic. Here the authors demonstrate a method to measure the photoionization time delays using inner-shell ionization of CO molecule.

    • Jonas Rist
    • , Kim Klyssek
    •  & Till Jahnke

  • Article
    | Open Access

    Understanding the role electron injection and transport in organic light-emitting diodes (OLED) is critical for optimizing device performance. Here, the authors elucidate the electron injection/transport mechanism in OLEDs and identify the cathode/emissive layer energy barrier as the key factor.

    • Tsubasa Sasaki
    • , Munehiro Hasegawa
    •  & Hirohiko Fukagawa

  • Article
    | Open Access

    The electrical conductivity is critical to understand warm dense matter, but the accurate measurement is extremely challenging. Here the authors use multi-cycle THz pulses to measure the conductivity of gold foils strongly heated by free-electron laser, determining the individual contributions of electron-electron and electron-ion scattering.

    • Z. Chen
    • , C. B. Curry
    •  & S. H. Glenzer

  • 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

    The inclusion of nuclear quantum effects (NQE) in atomistic simulations of chemical systems is of key importance. Here the authors use machine learned force fields trained on coupled cluster reference data to show the dynamical strengthening of covalent and non-covalent molecular interactions induced by NQE.

    • Huziel E. Sauceda
    • , Valentin Vassilev-Galindo
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    Light pulses with controllable parameters are desired for studying the fundamental properties of matter. Here the authors generate and use phase-manipulated and highly time-stable XUV pulse pairs to probe the coherent evolution and dephasing of XUV electronic coherences in helium and argon.

    • Andreas Wituschek
    • , Lukas Bruder
    •  & Frank Stienkemeier

  • Article
    | Open Access

    Atomic clocks are based on the frequency of optical transitions and offer high precision. Here the authors demonstrate a configuration crossing in the highly charged ion praseodymium (Pr\({}^{9+}\)) and determine the frequency of a potential reference transition for a highly charged ion clock.

    • H. Bekker
    • , A. Borschevsky
    •  & J. C. Berengut

  • Article
    | Open Access

    Excited-state molecular dynamics may be too complex to be resolved by femtosecond spectroscopic studies. Here the authors resolve the competing pathways in the excited state dynamics of methyl bromide by attosecond transient absorption spectroscopy, from excitation to fragmentation.

    • Henry Timmers
    • , Xiaolei Zhu
    •  & Stephen R. Leone

  • Article
    | Open Access

    Light absorption in matter often induces ultrafast electron dynamics within the system. Here, the authors record a femtosecond movie of the electron density of an argon ion as it oscillates in a quantum beat of two fine-structure states.

    • M. Kübel
    • , Z. Dube
    •  & A. Staudte

  • Article
    | Open Access

    Simulating ultrafast quantum dissipation in molecular excited states is a strongly demanding computational task. Here, the authors combine tensor network simulation, entanglement renormalisation and machine learning to simulate linear vibronic models, and test the method by analysing singlet fission dynamics.

    • Florian A. Y. N. Schröder
    • , David H. P. Turban
    •  & Alex W. Chin

  • Article
    | Open Access

    Understanding how nuclear motions affect vibrational motions in molecular liquids remains challenging in modern condensed matter physics. Here the authors study the vibrational quantum effects in liquid water and show the sensitivity on the coherent evolution of OH bonds in core-excited states.

    • Vinícius Vaz da Cruz
    • , Faris Gel’mukhanov
    •  & Michael Odelius

  • Article
    | Open Access

    Availability of intense hard X-ray pulses allows exploration of multiple ionization effects in heavier elements. Here, the authors measure the complex charge state distributions of xenon and found a reasonable agreement by comparing with the model including the relativistic and resonance effects.

    • Benedikt Rudek
    • , Koudai Toyota
    •  & Daniel Rolles

  • Article
    | Open Access

    No substances with greater degrees of degeneracy than spherical atoms are known, due to geometrical limitations. In this work the authors combine density functional theory and tight-binding models to predict metal clusters with higher-fold degeneracies than spherical atoms, which are ascribed to dynamical symmetry.

    • Naoki Haruta
    • , Takamasa Tsukamoto
    •  & Kimihisa Yamamoto

  • Article
    | Open Access

    Transition metal complexes that display slow magnetic relaxation show promise for information storage, but our mechanistic understanding of the magnetic relaxation of such compounds remains limited. Here, the authors spectroscopically and computationally characterize the strength of spin–phonon couplings, which play an important role in the relaxation process.

    • Duncan H. Moseley
    • , Shelby E. Stavretis
    •  & Zi-Ling Xue

  • Article
    | Open Access

    Metallic clusters with an excess electron beyond a closed shell have very low ionization energies, in analogy to alkali atoms. Here, the authors use select ligands to lower the ionization energy of metallic clusters without changing the number of valence electrons, introducing a route to alkali-like superatoms that is independent of the final shell occupancy.

    • Vikas Chauhan
    • , Arthur C. Reber
    •  & Shiv N. Khanna

  • Article
    | Open Access

    The first steps in photochemical processes involve changes in electronic and geometric structure on extremely short timescales. Here, the authors report femtosecond dynamics in prototypical acetylacetone, by pump-probe photoexcitation-photoemission experiments and static and dynamics calculations.

    • R. J. Squibb
    • , M. Sapunar
    •  & M. N. Piancastelli

  • Article
    | Open Access

    Electron-electron correlation is a complex and interesting phenomenon that occurs in multi-electron systems. Here, the authors demonstrate the imaging of the correlated two-electron wave function in hydrogen molecule using the coincident detection of the electron and proton after the photoionization.

    • M. Waitz
    • , R. Y. Bello
    •  & R. Dörner

  • Article
    | Open Access

    Study and identification of the actinide electronic structure is complicated and crucial. Here the authors probe the hybridization between 5f to 6d orbitals in uranium compounds using X-ray magnetic circular dichroism near U-L3 edge through the dipolar and quadrupolar spectral contributions.

    • R. D. dos Reis
    • , L. S. I. Veiga
    •  & N. M. Souza-Neto

  • Article
    | Open Access

    Single molecule magnets have demonstrated promise for information storage, molecular spintronics and quantum computing, but are limited by their low operational temperatures. Here, Popov and coworkers prepare a SMM with a high blocking temperature of 18 K by trapping two lanthanide ions with a single-electron bond inside a fullerene.

    • Fupin Liu
    • , Denis S. Krylov
    •  & Alexey A. Popov

  • Article
    | Open Access

    Carotenoids harvest energy from light and transfer it to chlorophylls during photosynthesis. Here, Feng et al. perform ab initio calculations on excited-state dynamics and simulated 2D electronic spectrum of carotenoids, supporting the existence of a new excited state in carotenoids.

    • Jin Feng
    • , Chi-Wei Tseng
    •  & Yuchen Ma

  • Article
    | Open Access

    Investigating dynamics of polyatomic molecules is difficult as their potential energy surfaces are multidimensional due to coupled degrees of freedom. Here the authors demonstrate a spatial selective gating technique to probe the different vibrational modes of water upon core-level excitation with X-rays.

    • Rafael C. Couto
    • , Vinícius V. Cruz
    •  & Alexander Föhlisch

  • Article
    | Open Access

    Rydberg molecules have potential for ultracold chemistry applications in light of their unconventional binding mechanism that provides high tunability. Here the authors observe and control butterfly Rydberg molecules, which are bound by a shape resonance in the electron-perturber scattering.

    • Thomas Niederprüm
    • , Oliver Thomas
    •  & Herwig Ott

  • Article
    | Open Access

    Mechanically induced conformational modulation can be used to control the conductance of single molecules junctions, but it is hard to be realized due to broken junctions. Here, the authors probe three-dimensional dynamics of Si/single-molecule/Si junctions, whose conductance shows a binary change.

    • Miki Nakamura
    • , Shoji Yoshida
    •  & Hidemi Shigekawa

  • Article |

    Two-dimensional charge ordering cannot be fully described by Peierls-like weak coupling mechanisms appropriate for one-dimensional materials. Here, the authors show how strong orbital-dependent electron–phonon coupling drives two-dimensional charge ordering in archetypal niobium diselenide.

    • Felix Flicker
    •  & Jasper van Wezel

  • Article |

    Helium is an atom of great scientific interest, yet much debate exists surrounding the shape its molecules form. Here Voigtsberger et al. present experimental results imaging the wavefuction of 4He3 and 3He4He2 trimer systems, which suggest that 4He3 is a random cloud while 3He4He2is a quantum halo state.

    • J. Voigtsberger
    • , S. Zeller
    •  & R. Dörner

  • Article |

    Interactions between charge, orbital and lattice degrees of freedom in correlated electron systems have resulted in predictions of new electronic phases of matter. Carlson and Dahmen propose two protocols for detecting disordered electron nematics in condensed matter systems using non-equilibrium methods.

    • E.W. Carlson
    •  & K.A. Dahmen

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