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Showing 1–14 of 14 results
Advanced filters: Author: R. Neese Clear advanced filters

  • Organic semiconductors with long spin lifetime hold promise for future spintronics devices that can process and store information. Here, Schottet al. perform a systematic study of the strength of spin-orbit coupling and its effect on spin lifetime over 32 promising molecules with high charge mobility.

    • Sam Schott
    • Erik R. McNellis
    • Henning Sirringhaus
    ResearchOpen Access
    Nature Communications
    Volume: 8, P: 1-10

  • Mononuclear complexes of certain lanthanide ions are known to have large magnetization reversal barriers caused by strong spin–orbit coupling. Now, careful tuning of the ligand field of a transition metal complex has engendered a comparable spin-reversal barrier — and in turn magnetic blocking at 4.5 K.

    • Joseph M. Zadrozny
    • Dianne J. Xiao
    • Jeffrey R. Long
    Research
    Nature Chemistry
    Volume: 5, P: 577-581

  • The multihole mechanism of the oxygen evolution reaction on semiconductor electrodes has been hard to elucidate due to a lack of atomic-scale structural characterization of the material interface. Using pulse voltammetry and simulations of α-Fe2O3 photoanodes, this study predicts the chemical origin of the third-order rate dependence on holes.

    • Giulia Righi
    • Julius Plescher
    • Simone Piccinin
    ResearchOpen Access
    Nature Catalysis
    Volume: 5, P: 888-899

  • Despite advances in the design of thermally activated delayed fluorescence (TADF) emitters for devices, the effect of spin interactions is not well understood. Here, the authors report the role of spin-vibronic coupling in TADF organic emitters using transient electron spin resonance spectroscopy.

    • Bluebell H. Drummond
    • Naoya Aizawa
    • Emrys W. Evans
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-11

  • Rapid insertion and extraction of lithium ions from a cathode material is imperative for lithium-ion battery function. Here, the authors present evidence of inhomogeneities in charge localization, local structural distortions and polaron formation induced upon lithiation using scanning transmission X-ray microscopy.

    • Luis R. De Jesus
    • Gregory A. Horrocks
    • Sarbajit Banerjee
    ResearchOpen Access
    Nature Communications
    Volume: 7, P: 1-9

  • Puzzarini and colleagues explore the computational characterization of medium-sized molecular systems using different spectroscopic techniques. The Primer provides essential information about the characteristics, accuracy and limitations of current computational approaches used for modelling spectroscopic phenomena with a focus on estimating error bars, limitations and coupling interpretability to accuracy.

    • Vincenzo Barone
    • Silvia Alessandrini
    • Cristina Puzzarini
    Reviews
    Nature Reviews Methods Primers
    Volume: 1, P: 1-27

  • The integration of quantum chemistry and molecular dynamics programs coupled with a graphical user interface provides a streamlined tool for powerful simulations of biomolecular reaction mechanisms.

    • Marcelo C R Melo
    • Rafael C Bernardi
    • Zaida Luthey-Schulten
    Research
    Nature Methods
    Volume: 15, P: 351-354