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RESEARCH PAPER · Inorganic Chemistry · 2018

Computer-Assisted Design of a Superior Be 2 BO 3 F Deep-Ultraviolet Nonlinear-Optical Material

Qiang Bian, Zhihua Yang, Yanchao Wang, Miriding Mutailipu, Yanming Ma, Shilie Pan

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Computer-Assisted Design of a Superior Be 2 BO 3 F Deep-Ultraviolet Nonlinear-Optical MaterialOriginalCombination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials24Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe2BO3F2-Type Layered Structures To Enhance the Deep-Ultraviolet Nonlinear Optical Capability46Ba 3 B 10 O 17 F 2 ·0.1KF: the first mixed alkali/alkaline-earth metal fluorooxoborate with unprecedented double-layered B–O/F anionic arrangement17Exploration of the deep-ultraviolet nonlinear optical materials in the derivatives of KBe2BO3F27BeO6 Trigonal Prism with Ultralong Be–O Bonds Observed in a Deep Ultraviolet Optical Crystal Li13BeBe6B9O2712Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates450Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers99Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers24A novel stibium phosphate, LiBa(SbO)2(PO4)3: synthesis, crystal structure and RE3+-activated (RE = Tb3+ and Eu3+) fluorescence performance0Emergent Deep‐Ultraviolet Nonlinear Optical Candidates324Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich43Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates18Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles13Glass genetic engineering1KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units19A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs107Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials75Borates: A Rich Source for Optical Materials1089KNa2ZrF7: A Mixed-Metal Fluoride Exhibits Phase-Matchable Second-Harmonic-Generation Effect and High Laser-Induced Damage Threshold42Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance43Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance6Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods4Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study139LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy61A General Principle for DUV NLO Materials: π‐Conjugated Confinement Enlarges Band Gap**175A General Principle for DUV NLO Materials: π‐Conjugated Confinement Enlarges Band Gap**27Inducing large birefringence by enhancing asymmetric electron distribution of Y–O polyhedra21Uncovering 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 Prediction26Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials19Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure0Three-dimensional porous borocarbonitride composed of pentagonal motifs as a high-performance pyroelectric material0Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Toward the ultraviolet (UV) or deep-UV nonlinear optical crystals: The combination of π-conjugated planar [XY3] and tetrahedral [XY4]80Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14层状结构深紫外非线性光学晶体研究进展（特邀）2Review of KBe2BO3F2-like second-order nonlinear optical materials and their structure-performance relationships13Stepwise Substitution Strategy for Beryllium-Based Selenites with Enhanced SHG Response, Moderate Birefringence, and Short UV Cutoff Edges6The 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. Combination of d 10 -cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials

    Journal of Alloys and Compounds · 2018-05-18

    Beenish Bashir, Bingbing Zhang, Shilie Pan, Zhihua Yang

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  2. Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe2BO3F2-Type Layered Structures To Enhance the Deep-Ultraviolet Nonlinear Optical Capability

    Inorganic Chemistry · 2018-08-15

    Lei Kang, Zheshuai Lin, Feng Liu, Bing Qiang Huang

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  3. Ba 3 B 10 O 17 F 2 ·0.1KF: the first mixed alkali/alkaline-earth metal fluorooxoborate with unprecedented double-layered B–O/F anionic arrangement

    Chemical Communications · 2019-01-01

    Yahui Li, Hongwei Yu, Guopeng Han, Hao Li, Zhihua Yang, Shilie Pan

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  4. Exploration of the deep-ultraviolet nonlinear optical materials in the derivatives of KBe2BO3F2

    Acta Physica Sinica · 2019-01-01

    Minqiang Gai, Ying Wang, Shilie Pan

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  5. BeO6 Trigonal Prism with Ultralong Be–O Bonds Observed in a Deep Ultraviolet Optical Crystal Li13BeBe6B9O27

    Inorganic Chemistry · 2019-01-22

    Yi-Gang Chen, Meiling Xing, Yao Guo, Zheshuai Lin, Xiujun Fan, Xian‐Ming Zhang

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  6. Targeting the Next Generation of Deep-Ultraviolet Nonlinear Optical Materials: Expanding from Borates to Borate Fluorides to Fluorooxoborates

    Accounts of Chemical Research · 2019-02-22

    Miriding Mutailipu, Min Zhang, Zhihua Yang, Shilie Pan

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  7. Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers

    Angewandte Chemie International Edition · 2019-06-30

    Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan

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  8. Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

    Angewandte Chemie · 2019-07-01

    Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan

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  9. A novel stibium phosphate, LiBa(SbO)2(PO4)3: synthesis, crystal structure and RE3+-activated (RE = Tb3+ and Eu3+) fluorescence performance

    Acta Crystallographica Section C Structural Chemistry · 2019-08-08

    Shi-Rui Zhang, Dan Zhao, Rui-Juan Zhang, Lin Shi, Shao-Jie Dai, Yun-Chang Fan

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  10. Emergent Deep‐Ultraviolet Nonlinear Optical Candidates

    Angewandte Chemie International Edition · 2019-12-10

    Miriding Mutailipu, Shilie Pan

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  11. Neue Kandidaten für die nichtlineare Optik im Tief‐UV‐Bereich

    Angewandte Chemie · 2019-12-10

    Miriding Mutailipu, Shilie Pan

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  12. Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates

    Dalton Transactions · 2020-01-01

    Xinyuan Zhou, Junben Huang, Gemei Cai, Heng-Wei Zhou, Yineng Huang, Xin Su

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  13. Prediction of ternary fluorooxoborates with coplanar triangular units [BO x F 3−x ] x− from first-principles

    Dalton Transactions · 2020-01-01

    Zhonglei Wei, Wenyao Zhang, Hao Zeng, Hao Li, Zhihua Yang, Shilie Pan

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  14. Glass genetic engineering

    Scientia Sinica Technologica · 2020-03-23

    Zhongmin Yang, Guowu Tang, Zhonghong Jiang, Guoquan Qian, Qi Qian

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  15. KInSi1.32Sn0.68Se6: An Infrared Nonlinear Optical Material Containing Three Types of Tetrahedral Units

    Inorganic Chemistry · 2020-04-21

    Xiaohui Li, Yiting Chen, Huaiguo Xue, Sheng‐Ping Guo

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  16. A review on phase transition and structure-performance relationship of second-order nonlinear optical polymorphs

    Coordination Chemistry Reviews · 2020-05-25

    Kui Wu, Ya Feng Yang, Lihua Gao

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  17. Chalcophosphates: A Treasure House of Infrared Nonlinear Optical Materials

    Crystal Growth & Design · 2020-10-23

    Zhuang Li, Jiyong Yao, Yicheng Wu

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  18. Borates: A Rich Source for Optical Materials

    Chemical Reviews · 2020-12-14

    Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  19. KNa2ZrF7: A Mixed-Metal Fluoride Exhibits Phase-Matchable Second-Harmonic-Generation Effect and High Laser-Induced Damage Threshold

    Inorganic Chemistry · 2020-12-15

    Xin Lian, Wen‐Dong Yao, Wenlong Liu, Ru‐Ling Tang, Sheng‐Ping Guo

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  20. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

    Materials Chemistry Frontiers · 2021-01-01

    Zhihua Yang, Shilie Pan

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  21. Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

    Angewandte Chemie International Edition · 2021-02-25

    Hao Li, Jingmei Min, Zhihua Yang, Zhenhai Wang, Shilie Pan, Артем Ромаевич Оганов

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  22. Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

    Angewandte Chemie · 2021-02-25

    Hao Li, Jingmei Min, Zhihua Yang, Zhenhai Wang, Shilie Pan, Артем Ромаевич Оганов

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  23. Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods

    The Journal of Physical Chemistry C · 2021-03-26

    Yang Zhong, Zhenpeng Hu, Tongqing Sun, Yongfa Kong, Jingjun Xu

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  24. Fluorine‐Driven Enhancement of Birefringence in the Fluorooxosulfate: A Deep Evaluation from a Joint Experimental and Computational Study

    Advanced Science · 2021-06-04

    Wenqi Jin, Wenyao Zhang, Abudukadi Tudi, Liying Wang, Xin Hua Zhou, Zhihua Yang, Shilie Pan

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  25. LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy

    Chemistry of Materials · 2021-06-14

    Chun‐Li Hu, Jin Chen, Zhi Gang Fang, Ru‐Ling Tang, Jiang‐Gao Mao

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  26. A General Principle for DUV NLO Materials: π‐Conjugated Confinement Enlarges Band Gap**

    Angewandte Chemie International Edition · 2021-09-16

    Lin Xiong, Li‐Ming Wu, Ling Chen

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  27. A General Principle for DUV NLO Materials: π‐Conjugated Confinement Enlarges Band Gap**

    Angewandte Chemie · 2021-09-17

    Lin Xiong, Li‐Ming Wu, Ling Chen

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  28. Inducing large birefringence by enhancing asymmetric electron distribution of Y–O polyhedra

    Inorganic Chemistry Frontiers · 2022-01-01

    Mengen Gao, Qiang Bian, Hongping Wu, Hongwei Yu, Zhanggui Hu, Jiyang Wang, Yicheng Wu

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  29. 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

    Chemistry of Materials · 2022-03-28

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

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  30. Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials

    The Journal of Physical Chemistry C · 2022-04-13

    Junben Huang, Shan Shu, Gemei Cai

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  31. Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure

    Inorganic Chemistry · 2022-10-25

    Qiang Bian, Xueli Zuo, Zhikang Chen, Bingbing Zhang, Feng Peng, Tao Tao

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  32. Three-dimensional porous borocarbonitride composed of pentagonal motifs as a high-performance pyroelectric material

    Physical Chemistry Chemical Physics · 2023-01-01

    Changsheng Hou, Yiheng Shen, Jiaqi Xin, Yaguang Guo, Qian Wang

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  33. Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

    Chemical Society Reviews · 2024-01-01

    Ziting Yan, Jinbin Fan, Shilie Pan, Min Zhang

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  34. 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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  35. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  36. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  37. 层状结构深紫外非线性光学晶体研究进展（特邀）

    Chinese Journal of Lasers · 2025-01-01

    彭广 Peng Guang, 韩言鸣 Han Yanming, 叶宁 Ye Ning

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  38. 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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  39. Stepwise Substitution Strategy for Beryllium-Based Selenites with Enhanced SHG Response, Moderate Birefringence, and Short UV Cutoff Edges

    Chemistry of Materials · 2025-11-17

    Yurui Wang, Xuehua Dong, Wei Zeng, Ling Huang, Zhien Lin, Hongmei Zeng, Guohong Zou

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  40. 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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  41. 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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