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RESEARCH PAPER · Angewandte Chemie · 2019

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

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

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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 LayersOriginalOptimal arrangement of π-conjugated anionic groups in hydro-isocyanurates leads to large optical anisotropy and second-harmonic generation effect42A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation14CsVO2F(IO3): An Excellent SHG Material Featuring an Unprecedented 3D [VO2F(IO3)]− Anionic Framework132CsVO2F(IO3): An Excellent SHG Material Featuring an Unprecedented 3D [VO2F(IO3)]− Anionic Framework22RbMo 2 P 3 O 14 with large birefringence mainly induced by highly distorted [MoO 6 ] in uncommon [Mo 2 P 3 O 14 ] ∞ layers9Prediction 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 Performance6Hydrogen‐Bond‐Driven Synergistically Enhanced Hyperpolarizability: Chiral Coordination Polymers with Nonpolar Structures Exhibiting Unusually Strong Second‐Harmonic Generation87Hydrogen‐Bond‐Driven Synergistically Enhanced Hyperpolarizability: Chiral Coordination Polymers with Nonpolar Structures Exhibiting Unusually Strong Second‐Harmonic Generation19First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate13A Framework for Biosensors Assisted by Multiphoton Effects and Machine Learning77Li2PbB2O5: A Pyroborate with Large Birefringence Induced by the Synergistic Effect of Stereochemical Active Lone Pair Cations and π-Conjugated [B2O5] Groups14Theoretical design of optoelectronic semiconductors2Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides12Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides48The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO 3 ) 2 and Y 3 F(SeO 3 ) 485The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO3)2 and Y3F(SeO3)47An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence76Design and characterization of novel broadband chalcone-based THz optical crystals6Constructing Broadband THz Optical Crystals by Extending the Length of the Alkyl Chain1Chalcone-based high nonlinearity coefficient crystals for broadband terahertz output applications4Two mixed P–O anionic phosphates with a distinctive structural transformation and deep ultraviolet cutoff edge0The condensation of π-conjugated units: a new paradigm for designing high-performance optical crystals4High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification2

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24 direct citing papers saved.

  1. Optimal arrangement of π-conjugated anionic groups in hydro-isocyanurates leads to large optical anisotropy and second-harmonic generation effect

    Inorganic Chemistry Frontiers · 2020-01-01

    Xianghe Meng, Kaijin Kang, Fei Liang, Jian Tang, Wenlong Yin, Zheshuai Lin, Mingjun Xia

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  2. A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation

    Chemistry - A European Journal · 2020-01-16

    Shichao Cheng, Miriding Mutailipu, Zhihua Yang, Shilie Pan

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  3. CsVO2F(IO3): An Excellent SHG Material Featuring an Unprecedented 3D [VO2F(IO3)]− Anionic Framework

    Angewandte Chemie International Edition · 2020-02-06

    Jin Chen, Chun‐Li Hu, Xiaohan Zhang, Bingxuan Li, Bing‐Ping Yang, Jiang‐Gao Mao

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  4. CsVO2F(IO3): An Excellent SHG Material Featuring an Unprecedented 3D [VO2F(IO3)]− Anionic Framework

    Angewandte Chemie · 2020-02-06

    Jin Chen, Chun‐Li Hu, Xiaohan Zhang, Bingxuan Li, Bing‐Ping Yang, Jiang‐Gao Mao

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  5. RbMo 2 P 3 O 14 with large birefringence mainly induced by highly distorted [MoO 6 ] in uncommon [Mo 2 P 3 O 14 ] ∞ layers

    Dalton Transactions · 2021-01-01

    Rui Zhang, Xin Su, Jie Zhang, Mingyao Xiong, Yineng Huang

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  6. 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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  7. 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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  8. Hydrogen‐Bond‐Driven Synergistically Enhanced Hyperpolarizability: Chiral Coordination Polymers with Nonpolar Structures Exhibiting Unusually Strong Second‐Harmonic Generation

    Angewandte Chemie International Edition · 2021-06-07

    Joonhyuk Kee, Kang Min Ok

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  9. Hydrogen‐Bond‐Driven Synergistically Enhanced Hyperpolarizability: Chiral Coordination Polymers with Nonpolar Structures Exhibiting Unusually Strong Second‐Harmonic Generation

    Angewandte Chemie · 2021-06-07

    Joonhyuk Kee, Kang Min Ok

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  10. First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate

    Physica B Condensed Matter · 2022-01-18

    Yanyan Qian, Qun Jing, Haiming Duan, Ming‐Hsien Lee, Haibin Cao

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  11. A Framework for Biosensors Assisted by Multiphoton Effects and Machine Learning

    Biosensors · 2022-09-01

    Jose Alberto Arano-Martínez, Claudia Lizbeth Martínez‐González, Ma Isabel Salazar, C. Torres-Torres

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  12. Li2PbB2O5: A Pyroborate with Large Birefringence Induced by the Synergistic Effect of Stereochemical Active Lone Pair Cations and π-Conjugated [B2O5] Groups

    Inorganic Chemistry · 2022-11-04

    Jingdong Yan, Dongdong Chu, Zilong Chen, Jian Wei Han

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  13. Theoretical design of optoelectronic semiconductors

    Chinese Science Bulletin (Chinese Version) · 2023-02-09

    Muchen Li, Xinjiang Wang, Jiahao Xie, Xiaoyu Wang, Hongshuai Zou, Xiaoyu Yang, Lijun Zhang

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  14. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

    Angewandte Chemie · 2023-02-20

    Dongdong Chu, Yi Huang, Congwei Xie, Evgenii Tikhonov, Ivan A. Kruglov, Guangmao Li, Shilie Pan, Zhihua Yang

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  15. Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

    Angewandte Chemie International Edition · 2023-02-20

    Dongdong Chu, Yi Huang, Congwei Xie, Evgenii Tikhonov, Ivan A. Kruglov, Guangmao Li, Shilie Pan, Zhihua Yang

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  16. The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO 3 ) 2 and Y 3 F(SeO 3 ) 4

    Angewandte Chemie International Edition · 2023-02-27

    Pengfei Li, Chun‐Li Hu, Fang Kong, Jiang‐Gao Mao

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  17. The First UV Nonlinear Optical Selenite Material: Fluorination Control in CaYF(SeO3)2 and Y3F(SeO3)4

    Angewandte Chemie · 2023-02-27

    Pengfei Li, Chun‐Li Hu, Fang Kong, Jiang‐Gao Mao

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  18. An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence

    Matter · 2023-03-08

    Jie Zhang, Chengfa Wu, Hongsheng Shi, Congwei Xie, Zhihua Yang, Shilie Pan

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  19. Design and characterization of novel broadband chalcone-based THz optical crystals

    Journal of Molecular Structure · 2024-08-04

    Fanghao Xuan, Jinkang Ma, Zhaoxin Guo, Kai Xu, Tianhua Wang, Xueting Mu, Shoubo Wang, Lifeng Cao, Bing Teng

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  20. Constructing Broadband THz Optical Crystals by Extending the Length of the Alkyl Chain

    Crystal Growth & Design · 2024-10-09

    Fanghao Xuan, Shoubo Wang, Jinkang Ma, Zhaoxin Guo, Kai Xu, Yumeng Zhai, Xiaoyu Feng, Lifeng Cao, Bing Teng

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  21. Chalcone-based high nonlinearity coefficient crystals for broadband terahertz output applications

    Journal of Molecular Structure · 2024-12-22

    Fanghao Xuan, Shoubo Wang, Dongwei Zhai, Zhaoxin Guo, Jinkang Ma, Kai Xu, Qi Chu, Lifeng Cao, Bing Teng

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  22. Two mixed P–O anionic phosphates with a distinctive structural transformation and deep ultraviolet cutoff edge

    Dalton Transactions · 2025-01-01

    Lei Wu, Hongyu Huang, Jialong Wang, Qun Jing, Yi Huang, Xuebin Yu, Zhaohui Chen

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  23. The condensation of π-conjugated units: a new paradigm for designing high-performance optical crystals

    Chemical Society Reviews · 2026-01-01

    Hangwei Jia, Bailin Chen, Fangfang Zhang, Xueling Hou, Shilie Pan

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  24. High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification

    Angewandte Chemie · 2026-04-24

    Yan Xiao, Zhaoxi Yu, Yumiao Niu, Yidan Chen, Lin Shen, Daqing Yang, Ying Wang, Bingbing Zhang

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