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Author

Ke R. Yang

2 papers indexed here

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Open access Sep 2026

Chiral Trigonal Pyramidal Germanium Halides for Enhanced Second Harmonic Generation.

Chiral organic-inorganic hybrid metal halides are highly promising candidates for second-order nonlinear optical (NLO) materials. However, their NLO performance is fundamentally restricted by the limited structural polarization inherent to traditional pseudo-octahedral coordination. In this work, we demonstrate the fea...

Jia Zhang, Wen-Qing Han, Lin Li et al. · 0 citations
Aug 2026

Origin of the Enhanced Lithium-Ion Conductivity in Lithium-Site Supervalent-Doped Li7La3Zr2O12 Revealed by Machine Learning Molecular Dynamics Simulations

Garnet-type Li7La3Zr2O12 (LLZO) is a promising solid electrolyte, but its highly conductive cubic phase is metastable at room temperature. We investigate lithium-ion migration mechanisms in LLZO using machine-learning molecular dynamics (MLMD), which achieves near-AIMD accuracy while enabling nanosecond-scale simulat...

Yujie Chen, Ke R. Yang · 0 citations

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