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    Article

    Correlate phonon modes with ion transport via isotope substitution

    Understanding the correlations between lattice dynamics (phonons) and ion transport is important for improving the ionic conductivity of solid-state electrolytes. This understanding largely hinges on selective...

    Yirong Gao, Jianxing Huang, Jun Cheng, Shou-Hang Bo in Science China Chemistry (2023)

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    Open Access

    MLatom 2: An Integrative Platform for Atomistic Machine Learning

    Atomistic machine learning (AML) simulations are used in chemistry at an ever-increasing pace. A large number of AML models has been developed, but their implementations are scattered among different packages,...

    Pavlo O. Dral, Fuchun Ge, Bao-**n Xue, Yi-Fan Hou in Topics in Current Chemistry (2021)