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RESEARCH PAPER · Chemistry of Materials · 2022

Uncovering the Structural Diversity and Excellent Performance of a Deep Ultraviolet Nonlinear Optical System Li(B2O3)nF (n= 1, 1.5, 2, and 3) by Multicomponent Prediction

Abudukadi Tudi, Hao Zeng, Congwei Xie, Evgenii Tikhonov, Shujuan Han, Shilie Pan, Zhihua Yang

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Uncovering the Structural Diversity and Excellent Performance of a Deep Ultraviolet Nonlinear Optical System Li(B2O3)nF (n= 1, 1.5, 2, and 3) by Multicomponent PredictionOriginalDesign of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation8The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation1Fluorooxoborates: A precious treasure of deep-ultraviolet nonlinear optical materials24Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning125CaB2O2F4: A Novel [BOF2]∞-Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap2From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength41A prediction-driven database to enable rapid discovery of nonlinear optical materials46Synthesis, structures and properties of two new nitrate optical materials: Rb3ZnNO3Cl4 and Rb5Na(NO3)4Cl24Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]80Review on birefringence in borates based on birefringence-active functional groups and arrangements57Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges6新型非线性光学晶体和双折射晶体的研究进展（特邀）4BaFS: Birefringence Enhanced by the Transformation from Optical Isotropy to Anisotropy via Interlayer Anion Substitution8Prediction of New Functional Fluorooxoborates with Expected Anionic Framework: A Case of CaB3O5F4Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships13Electrochemical Self‐Assembly of Boron‐Based Cathode‐Electrolyte Interphase to Stabilize 4.65 V LiCoO 223Novel [BO 2 ] superhalogen module-enabled deep-ultraviolet nonlinear optical material: rational design for tailored birefringence and phase matching0Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy0Functional Unit Design of Deep‐UV NLO Crystals With Short Phase‐Matching and Large SHG Response22Exploring the luminescence behaviour of RE³ + (Gd, Tb, Eu) activated borate host K₅Mg₂La₃(BO₃)₆0Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation0Regulating B‐O Arrangement Boosts Anisotropy in a Simple Rubidium Borate, Leading to a High‐Performance UV NLO Crystal0Review on recent trends in NIR-emitting trivalent chromium (Cr 3+ ) ion-doped phosphors for applications in pc-LEDs0Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures2Accelerating the Discovery of Deep-Ultraviolet Nonlinear Optical Materials by Combining Machine Learning Interatomic Potentials with First-Principles Calculations: A Case of LiB2O3F0

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  1. Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

    Inorganic Chemistry · 2022-07-11

    Dongdong Chu, Congwei Xie, Zhihua Yang

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  2. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie International Edition · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  3. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

    Angewandte Chemie · 2022-09-10

    Zhenhua Li, Anmin Zhang, Hong‐Gang Luo

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  4. Fluorooxoborates: A precious treasure of deep-ultraviolet nonlinear optical materials

    Chinese Journal of Structural Chemistry · 2023-02-03

    Hongkang Su, Ziting Yan, Xueling Hou, Min Zhang

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  5. Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning

    Advanced Materials · 2023-03-16

    Mengfan Wu, Evgenii Tikhonov, Abudukadi Tudi, Ivan A. Kruglov, Xueling Hou, Congwei Xie, Shilie Pan, Zhihua Yang

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  6. CaB2O2F4: A Novel [BOF2]∞-Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

    The Journal of Physical Chemistry C · 2023-03-22

    Evgenii Tikhonov, Huanhuan Cheng, Abudukadi Tudi, Congwei Xie, Shilie Pan, Zhihua Yang

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  7. From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

    Chemistry of Materials · 2023-07-06

    Wenqi Jin, Congwei Xie, Xueling Hou, Meng Cheng, Evgenii Tikhonov, Mengfan Wu, Shilie Pan, Zhihua Yang

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  8. A prediction-driven database to enable rapid discovery of nonlinear optical materials

    Science China Materials · 2023-10-16

    Congwei Xie, Evgenii Tikhonov, Dongdong Chu, Mengfan Wu, Ivan A. Kruglov, Shilie Pan, Zhihua Yang

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  9. Synthesis, structures and properties of two new nitrate optical materials: Rb3ZnNO3Cl4 and Rb5Na(NO3)4Cl2

    Results in Physics · 2024-01-21

    Changyou Liu, Ketian Hou, Bei Zhang

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  10. Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]

    Coordination Chemistry Reviews · 2024-02-02

    W. Zhang, Xueling Hou, Shujuan Han, Shilie Pan

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  11. Review on birefringence in borates based on birefringence-active functional groups and arrangements

    Science China Chemistry · 2024-06-14

    Qianzhen Zhang, Ran An, Zhihua Yang, Xifa Long, Shilie Pan, Yun Mo Yang

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  12. Fluorine-driven materials design of novel deep-ultraviolet nonlinear optical crystal materials: Research progress and challenges

    Chinese Science Bulletin (Chinese Version) · 2024-07-01

    Zhihua Yang, Shilie Pan

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  13. 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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  14. BaFS: Birefringence Enhanced by the Transformation from Optical Isotropy to Anisotropy via Interlayer Anion Substitution

    Small · 2025-01-14

    Chao‐Hong Xie, Xiao‐Ming Jiang, Bin‐Wen Liu, Guo‐Cong Guo

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  15. Prediction of New Functional Fluorooxoborates with Expected Anionic Framework: A Case of CaB3O5F

    Chinese Physics Letters · 2025-02-24

    Ke-Wang Zhang, Wen-Qi 文琪 Jin 靳, Ke 珂 Li 李, Abudukadi Tudi, Linlin Liu, Congwei Xie, Yu Xie

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  16. Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships

    Coordination Chemistry Reviews · 2025-04-06

    Junben Huang, Chenglong Zhang, Siying Chen, Ailijiang Abudurusuli

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  17. Electrochemical Self‐Assembly of Boron‐Based Cathode‐Electrolyte Interphase to Stabilize 4.65 V LiCoO 2

    Advanced Functional Materials · 2025-04-26

    Hengyu Ren, Xiaohu Wang, Wangyang Ding, Chunyu Xu, Wenguang Zhao, Haocheng Ji, Haocong Yi, Zhaohuang Zhan, Yongli Song, Lin Zhou, Qinghe Zhao, Feng Pan

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  18. Novel [BO 2 ] superhalogen module-enabled deep-ultraviolet nonlinear optical material: rational design for tailored birefringence and phase matching

    Journal of Materials Chemistry C · 2025-12-18

    Aqsa Munawar, Abudukadi Tudi, Ke Li, Changyou Liu, Zhihua Yang, Shilie Pan

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  19. Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy

    Dalton Transactions · 2026-01-01

    Yajie Qi, Kewang Zhang, Xin Su, Abudukadi Tudi, Wenqi Jin, Congwei Xie

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  20. Functional Unit Design of Deep‐UV NLO Crystals With Short Phase‐Matching and Large SHG Response

    Advanced Materials · 2026-01-19

    Abudukadi Tudi, Meng Cheng, Congwei Xie, Shujuan Han, Shilie Pan, Zhihua Yang

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  21. Exploring the luminescence behaviour of RE³ + (Gd, Tb, Eu) activated borate host K₅Mg₂La₃(BO₃)₆

    Canadian Metallurgical Quarterly · 2026-05-15

    P.K. Tawalare, Renuka Nafdey, S. V. Moharil

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  22. Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation

    Coordination Chemistry Reviews · 2026-05-20

    Wenqing Sun, Congwei Xie, Xueling Hou, Zhihua Yang, Shilie Pan

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  23. Regulating B‐O Arrangement Boosts Anisotropy in a Simple Rubidium Borate, Leading to a High‐Performance UV NLO Crystal

    Small · 2026-06-07

    Bingliang Cheng, Wenjuan Ma, Junhua Zhang, Meng Cheng, Wenqi Jin, Zhihua Yang, Xifa Long, Shilie Pan, Yi Yang

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  24. Review on recent trends in NIR-emitting trivalent chromium (Cr 3+ ) ion-doped phosphors for applications in pc-LEDs

    Canadian Metallurgical Quarterly · 2026-07-03

    Shruti Prabhakar Dhale, P.K. Tawalare, Nilesh Sureshrao Ugemuge, S. V. Moharil

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  25. Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures

    Progress in Materials Science · 2026-07-09

    Zhihua Yang, Shilie Pan

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  26. Accelerating the Discovery of Deep-Ultraviolet Nonlinear Optical Materials by Combining Machine Learning Interatomic Potentials with First-Principles Calculations: A Case of LiB2O3F

    Crystal Growth & Design · 2026-08-13

    Yifan Wang, Abudukadi Tudi, Wenqi Jin, Qi Song, Jiaxiang Li, YingXing Cheng, Congwei Xie, Zhihua Yang, Shilie Pan

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