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Author

Chu-Ying Ouyang

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Aug 2026

Carrier-Lattice Coupling Drives Oxidative Degradation in Mixed Tin-Lead Halide Perovskites: Machine Learning Combined with Nonadiabatic Molecular Dynamics.

Mixed Sn-Pb halide perovskites exhibit excellent optoelectronic properties but suffer rapid degradation due to the facile oxidation of Sn2+ to Sn4+. Here, we establish a multiscale framework to uncover how cation ordering, surface defect chemistry, hole localization, and carrier dynamics collectively drive the initiati...

Hao-Ran Lu, Kong Meng, Xu-Hui Xu et al. · 0 citations
Jul 2026

Reusability report: Exploring the utility and extensibility of an integrated modelling framework for liquid electrolyte design

A systematic evaluation and multiscale extension of the framework proposed by Yang et al. is presented, showing how data size and composition affect robustness, and demonstrating improved cross-system transferability and multiscale performance over baselines.

Genming Lai, Juntao Zhao, Zekai Liu et al. · 0 citations

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