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The Journal of Chemical Physics|July 5, 2023
Ultralow lattice thermal conductivities and excellent thermoelectric properties of hypervalent triiodides XI3 (X = Rb, Cs) discovered by machine learning methodShuming Zeng, Lei Fang, Zonglin Gu, et al.
ACS Applied Materials & Interfaces|September 29, 2025
High-Throughput Screening Unveils a Novel Non-Janus MoSH Monolayer as a Promising Candidate for CatalysisZhijing Huang, Zhibin Gao, Lin Zhang, et al.
Nano Letters|December 8, 2025
Pushing the Thermal Conductivity Limit by Decoupling Dual-Channel Phonon Transport in CrystalsYu Wu, Ying Chen, Shuming Zeng, et al.
Scientific Data|March 4, 2025
High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional MaterialsGeng Li, Yingxiang Gao, Daiyou Xie, et al.
Angewandte Chemie (International Ed. in English)|March 12, 2024
Boosted Second Harmonic Generation of a Chiral Hybrid Lead Halide Resonant to Charge Transfer Exciton from Metal Halide Octahedra to LigandPuxin Cheng, Xiaodi Jia, Siqian Chai, et al.
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