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RESEARCH PAPER · Advanced Science · 2025

Synergistic Machine Learning Guided Discovery of ABa 3 (BSe 3 ) 2 X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials

Yihan Yun, Mengfan Wu, Zhihua Yang, Guangmao Li, Shilie Pan

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Synergistic Machine Learning Guided Discovery of ABa 3 (BSe 3 ) 2 X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional MaterialsOriginal新型非线性光学晶体和双折射晶体的研究进展（特邀）4Tuning birefringence in alkaline-earth metal oxyhalides through diverse mixed-cation coordination architectures1Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4Strategic Oxygen‐Substitution in Perfluorinated Ce(IV) Coordination Frameworks Triggers Dual‐Wavelength Nonlinear Optical Materials With Exceptional Performances3Strategic Oxygen‐Substitution in Perfluorinated Ce(IV) Coordination Frameworks Triggers Dual‐Wavelength Nonlinear Optical Materials With Exceptional Performances32CdY 2 Si 2 S 8 : A Wide Bandgap IR NLO Material with d 10 Metal-Induced Structure Transformation from CS to NCS1Unifying Composition and Process Design: A Heterogeneous Graph Neural Network for Discovering High‐Performance Cu Alloys0Eu5ZnGa6S15, Eu5Zn3Ga2Sn2S15, and Pb5HgGa6S15: Crystal Chemistry and Nonlinear Optical Properties0The Multi‐Scale Paradigm: An Integrated Design Logic for Nonlinear Optical Crystals1The Multi‐Scale Paradigm: An Integrated Design Logic for Nonlinear Optical Crystals0

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  1. 新型非线性光学晶体和双折射晶体的研究进展（特邀）

    Chinese Journal of Lasers · 2025-01-01

    韩树娟 Han Shujuan, 杨志华 Yang Zhihua, 张方方 Zhang Fangfang, 李广卯 Li Guangmao, 李俊杰 Li Junjie, 吴雅博 Wu Yabo, 储冬冬 Chu Dongdong, 程孟 Cheng Meng, 张文彬 Zhang Wenbin, 丁文 Ding Wen, 潘世烈 Pan Shilie

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  2. Tuning birefringence in alkaline-earth metal oxyhalides through diverse mixed-cation coordination architectures

    Dalton Transactions · 2025-12-04

    Shenghong Zeng, Mayinuer Maimaiti, Jinche Wu, Tingwen Han, Hui Chai, Fangfang Zhang, Min Zhang

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  3. Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence

    Accounts of Materials Research · 2025-12-30

    Ran An, Dongdong Chu, Congwei Xie, Shilie Pan, Zhihua Yang

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  4. Strategic Oxygen‐Substitution in Perfluorinated Ce(IV) Coordination Frameworks Triggers Dual‐Wavelength Nonlinear Optical Materials With Exceptional Performances

    Angewandte Chemie · 2026-01-16

    Ru‐Ling Tang, Wen‐Ye Gao, Guo-Ren Zhu, Yang Chi, Liang Ma, Wenlong Liu, Sheng‐Ping Guo

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  5. Strategic Oxygen‐Substitution in Perfluorinated Ce(IV) Coordination Frameworks Triggers Dual‐Wavelength Nonlinear Optical Materials With Exceptional Performances

    Angewandte Chemie International Edition · 2026-01-16

    Ru‐Ling Tang, Wen‐Ye Gao, Guo-Ren Zhu, Yang Chi, Liang Ma, Wenlong Liu, Sheng‐Ping Guo

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  6. CdY 2 Si 2 S 8 : A Wide Bandgap IR NLO Material with d 10 Metal-Induced Structure Transformation from CS to NCS

    Inorganic Chemistry · 2026-03-26

    Hongbo Zhang, Haixia Wang, Aoya He, Jiaze Sun, Jindou Hu, G. L. Li

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  7. Unifying Composition and Process Design: A Heterogeneous Graph Neural Network for Discovering High‐Performance Cu Alloys

    Advanced Science · 2026-06-26

    Jie Yin, Qian Lei, Wei Yan, Yue Li, Tong Xie, Shuang Zhou, Chong Wang, Bram Hoex, Qiang Long, Caoyang Jiang, Min Song, Zhou Li, Zhangwei Wang

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  8. Eu5ZnGa6S15, Eu5Zn3Ga2Sn2S15, and Pb5HgGa6S15: Crystal Chemistry and Nonlinear Optical Properties

    Inorganic Chemistry · 2026-08-12

    Xu‐Bin Ni, Qiu-Yang Du, Wen‐Dong Yao, Si Yang, Wen-Rui Zhou, Wenfeng Zhou, Ru‐Ling Tang, Sheng‐Ping Guo

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  9. The Multi‐Scale Paradigm: An Integrated Design Logic for Nonlinear Optical Crystals

    Angewandte Chemie International Edition · 2026-09-10

    Xiangqing Cao, Haotian Qiu, Juanjuan Lu, Yun Mo Yang, Xueling Hou, Junjie Li, Shilie Pan, Miriding Mutailipu

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  10. The Multi‐Scale Paradigm: An Integrated Design Logic for Nonlinear Optical Crystals

    Angewandte Chemie · 2026-09-10

    Xiangqing Cao, Haotian Qiu, Juanjuan Lu, Yun Mo Yang, Xueling Hou, Junjie Li, Shilie Pan, Miriding Mutailipu

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