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Creators/Authors contains: "Jiang, De-En"

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  1. ; ; (, The Journal of Chemical Physics)
    There is a growing interest in anionic redox chemistry to improve the energy densities of rechargeable batteries, and the reversible chlorine/chloride reactions are a promising option for low-temperature applications. As such, understanding Cl adsorption on the cathode surfaces is important in revealing the intimate connection between catalysis and charge storage via the reversible surface Cl2/Cl− redox chemistry. In this work, we investigate the adsorption of Cl on various SrBO3 perovskites, with B being 3d transition metals, by using density functional theory calculations and interpretable machine learning. We identify the electronic structure descriptors crucial for Cl adsorption. Our findings reveal that SrCoO3 exhibits optimal Cl adsorption at the top of the volcano curve for Cl2 evolution, suggesting its potential as a catalyst to enable a low-temperature, liquid Cl2 electrode. 
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    Free, publicly-accessible full text available July 14, 2026
  2. ; ; ; ; ; ; ; ; ; ; et al (, Journal of the American Chemical Society)
    Free, publicly-accessible full text available July 9, 2026
  3. (, Nature Computational Science)
    Full Text Available 
  4. ; ; ; ; ; ; ; ; ; ; et al (, ACS Nano)
  5. ; ; ; ; ; (, Materials Horizons)
    A quantitative link between lattice dynamics and ionic transport in 921 sodium superionic conductors is established. 
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    Free, publicly-accessible full text available September 3, 2026
  6. ; ; ; ; ; ; (, Journal of the American Chemical Society)
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  7. ; ; ; ; ; ; ; ; ; ; et al (, ChemrXiv)
    In compositionally complex materials, there is controversy on the effect of enthalpy versus entropy on the structure and short-range ordering in so-called high-entropy materials. To help address this controversy, we synthesized and probed 40 M4AlC3 layered carbide phases containing 2 to 9 metals and found that short-range ordering from enthalpy is present until the entropy increases enough to achieve complete disordering of the transition metals in their atomic planes. We transformed all these layered carbide phases into two-dimensional (2D) sheets and showed the effects of the order vs. disorder on their surface properties and electronic behavior. This study suggests the key effect that the competition between enthalpy and entropy has on short-range order in multi-compositional materials. 
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    Free, publicly-accessible full text available January 7, 2026
  8. ; ; ; ; (, The Journal of Physical Chemistry C)
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  9. ; ; ; ; ; ; ; ; ; ; et al (, Nature Chemistry)
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  10. ; ; ; (, Chemical Science)
    Atomically precise nanoclusters play an important role in nanoscale catalysis, photonics, and quantum information science. Their nanochemical properties arise from their unique superatomic electronic structures. As the flagship of atomically precise nanochemistry, the Au 25 (SR) 18 nanocluster exhibits tunable spectroscopic signatures that are sensitive to the oxidation state. This work aims to unravel the physical underpinnings of the spectral progression of Au 25 (SR) 18 nanocluster using variational relativistic time-dependent density functional theory. The investigation will focus on the effects of superatomic spin–orbit coupling, its interplay with Jahn–Teller distortion, and their manifestations in the absorption spectra of Au 25 (SR) 18 nanoclusters of different oxidation states. 
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