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RESEARCH PAPER · Angewandte Chemie International Edition · 2024

Computer‐Aided Development of New Nonlinear Optical Materials

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

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Computer‐Aided Development of New Nonlinear Optical MaterialsOriginalA wide band gap selenohalide Cs 9 Si 8 Se 20 Cl with unprecedented [CsSe 7 Cl] mixed anionic units2Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening11Cd 5 Te 4 O 12 X 2 (X = Cl, Br, I): a new oxyhalide family with [CdO 4 X] mixed anionic units and adjustable optical properties4Prismatic crystal field stabilized divalent rare-earth chalcogenide REIIBII6CIII6QVI16 with bifunctionality30新型非线性光学晶体和双折射晶体的研究进展（特邀）4A new selenide semiconductor NaMn3Ga3Se8 with strong second-harmonic generation and significant luminescence property5Synergically Assembling Advantageous Groups toward High‐Performance Infrared Nonlinear Optical Materials A II CdSiSe 4 (A II = Sr, Ba)40SrZnGeSe 4 : a promising infrared nonlinear optical material with strong second harmonic generation and high laser-induced damage threshold4Non-equivalent terminating roles of hydroxyl and fluorine in hydroxy/fluorooxo-borate optical functional materials2Atomic-Scale Dynamics of Five-Fold Twin Mediated Coalescence: Pathway-Dependent and Defect-Governed Nonclassical Growth Mechanisms30DFT investigation of elastic anisotropy and piezoelectric response of trigonal borophosphates ABPO5 (A=Ca, Sr, Pb, Ba) under hydrostatic pressure1Recent Progress in the Design and Synthesis of Nonlinear Optical Crystals with Stereochemically Active Lone Pairs8First-principles study of structural, electronic and nonlinear optical properties under pressure for trigonal borophosphatesABPO5 (A=Ca, Sr, Pb, Ba)1Borosilicates as deep-ultraviolet transparent nonlinear optical crystals: Structural motifs, performance limits and future directions9[HgX 2 ] Linear Group Enabled Ultraviolet Birefringent Crystal RbHg 5 Br 11 with Strong Optical Anisotropy and Wide Bandgap12Research on Nonlinear Optical Materials Based on BO 3 and BO 4 Hydroxy Tetraborates4Assembly of Highly Polarizable “Linkers” with Heteroleptic Groups for Inducing Large Optical Anisotropy in Ba2SnIIGe3O8S and Ba3SnIIGe3O2S82NaAg3Ga8S14: A new diamond-like framework infrared nonlinear optical material derived from AgGaS26Maximizing the second-harmonic generation response via coordination-induced localization of nonbonding electrons12Ba 3 S[SnOS 3 ] and [Ba 2 Sn]S[Ge 2 O 7 ]: two antiperovskite oxychalcogenides with good IR nonlinear optical performances2Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4KGdSiSe 4 and KGdGeSe 4 : two rare earth-based selenides with wide bandgaps and large nonlinear optical responses0The condensation of π-conjugated units: a new paradigm for designing high-performance optical crystals4Confinement-assembled ultraviolet nonlinear optical crystal from pyridine-expanded π-systems with exhibiting strong SHG and birefringence18Interpretable Multimodal Graph Learning Platform for Rational Design of AIEgens: From Molecular Structure and Microenvironments to Photophysical Properties1First Principles Calculations of Structures, Mechanical and Vibrational Properties of Nonlinear Optical LiZnCO3(OH) and NaZnCO3(OH) Crystals0Synergistic Distortion Engineering: Activating Nonlinear Optical Response in Quaternary Chalcogenides via Lattice‐Induced [MnS 4 ] Asymmetry1The Power of Pnictogen Bond: As─As Linkages Drive Wide Bandgap, Strong NLO Response and Large Birefringence in SrGa 3 Si 4 As 115Building molecular C10-π-cationic interaction systems for reporting quadrupole moments basis0Designing pull-push strains of pyrazino[1,2-c][1,3,2]oxazaborinine to explore intramolecular charge mediated nonlinear response: a DFT and data driven study0Linear [ICl 2 ] Units Induced Giant Optical Anisotropy in AICl 2 (A = NH 4 , Rb): A Pathway to Advanced Birefringent Materials4Synthesis, Crystal Structure, and Characterization of a New Borosilicate: Li 2 Ba 3 Y 3 B 5 SiO 180Fluorine‐Driven Chemical Scissor Effect in Scandium Borates: Structural Evolution with Retained Optically Active Motifs0Designing Novel Solar‐Blind Ultraviolet Nonlinear Optical Crystals Based on Local Proton Distribution Complementary Effect0First-principles study of structural, electronic, vibrational and optical properties of double alkali and alkaline-earth metal orthoborates1AlGaS3: a wide band gap ternary diamond-like infrared nonlinear optical material with high laser-induced damage threshold1Influence of the Cation Size on Symmetry Breaking and Optical Performances in Ae2Mg3(BO3)2F4 (Ae = Sr, Ba)0

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  1. A wide band gap selenohalide Cs 9 Si 8 Se 20 Cl with unprecedented [CsSe 7 Cl] mixed anionic units

    Dalton Transactions · 2025-01-01

    Guansong Zheng, Wang Zhao, Xiaoyu Wu, Hongshan Wang, Yi Du, Juanjuan Lu, Xiaodong Zhou, Junjie Li

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  2. Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening

    Journal of Materials Chemistry C · 2025-01-01

    Victor Trinquet, Matthew L. Evans, Gian‐Marco Rignanese

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  3. Cd 5 Te 4 O 12 X 2 (X = Cl, Br, I): a new oxyhalide family with [CdO 4 X] mixed anionic units and adjustable optical properties

    Dalton Transactions · 2025-01-01

    Maqsood Iqbal, Jiazheng Zhou, Hongshan Wang, Juanjuan Lu, Shilie Pan, Junjie Li

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  4. Prismatic crystal field stabilized divalent rare-earth chalcogenide REIIBII6CIII6QVI16 with bifunctionality

    The Innovation Materials · 2025-01-01

    Linan Wang, Hongshan Wang, Qi Sun, Zuxin Chen, Fei Tang, Shilie Pan, Junjie Li, Miriding Mutailipu

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  5. 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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  6. A new selenide semiconductor NaMn3Ga3Se8 with strong second-harmonic generation and significant luminescence property

    Chinese Journal of Structural Chemistry · 2025-03-24

    Qi Sun, Hongshan Wang, Linlin Liu, Zuxin Chen, Junjie Li, Shilie Pan

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  7. Synergically Assembling Advantageous Groups toward High‐Performance Infrared Nonlinear Optical Materials A II CdSiSe 4 (A II = Sr, Ba)

    Advanced Functional Materials · 2025-03-24

    Hongshan Wang, Ran An, Zhihua Yang, Shilie Pan, Junjie Li

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  8. SrZnGeSe 4 : a promising infrared nonlinear optical material with strong second harmonic generation and high laser-induced damage threshold

    Optics Express · 2025-03-27

    Hongshan Wang, Ran An, Yi Du, Shilie Pan, Junjie Li

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  9. Non-equivalent terminating roles of hydroxyl and fluorine in hydroxy/fluorooxo-borate optical functional materials

    Science China Chemistry · 2025-06-03

    Huanhuan Cheng, Shilie Pan, Zhihua Yang

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  10. Atomic-Scale Dynamics of Five-Fold Twin Mediated Coalescence: Pathway-Dependent and Defect-Governed Nonclassical Growth Mechanisms

    Journal of the American Chemical Society · 2025-06-09

    Hongshan Wang, Miriding Mutailipu, B. Loukya, Amit Samanta, Francis Leonard Deepak, Junjie Li

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  11. DFT investigation of elastic anisotropy and piezoelectric response of trigonal borophosphates ABPO5 (A=Ca, Sr, Pb, Ba) under hydrostatic pressure

    Journal of Physics and Chemistry of Solids · 2025-07-29

    Yu. N. Zhuravlev, Ziad Y. Khattari

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  12. Recent Progress in the Design and Synthesis of Nonlinear Optical Crystals with Stereochemically Active Lone Pairs

    European Journal of Inorganic Chemistry · 2025-08-26

    Xuehua Dong, Ling Huang, Guohong Zou

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  13. First-principles study of structural, electronic and nonlinear optical properties under pressure for trigonal borophosphatesABPO5 (A=Ca, Sr, Pb, Ba)

    Physica B Condensed Matter · 2025-08-27

    Yu. N. Zhuravlev, Ziad Y. Khattari

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  14. Borosilicates as deep-ultraviolet transparent nonlinear optical crystals: Structural motifs, performance limits and future directions

    Chinese Journal of Structural Chemistry · 2025-09-01

    Yangfeifei Ou, Xiaoliang Zhou, You‐Zhao Lan, Jian‐Wen Cheng

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  15. [HgX 2 ] Linear Group Enabled Ultraviolet Birefringent Crystal RbHg 5 Br 11 with Strong Optical Anisotropy and Wide Bandgap

    Advanced Science · 2025-09-09

    Yingtai Du, Wangfei Che, Yunfei Shi, Juanjuan Lu, Xiaodong Zhou, Ting Liu, Shilie Pan, Junjie Li

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  16. Research on Nonlinear Optical Materials Based on BO 3 and BO 4 Hydroxy Tetraborates

    Advanced Optical Materials · 2025-09-15

    Shuai An, Bailin Chen, Fangfang Zhang, Xueling Hou, Shilie Pan

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  17. Assembly of Highly Polarizable “Linkers” with Heteroleptic Groups for Inducing Large Optical Anisotropy in Ba2SnIIGe3O8S and Ba3SnIIGe3O2S8

    Inorganic Chemistry · 2025-09-30

    Jiaxue Wang, Hongping Wu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongwei Yu

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  18. NaAg3Ga8S14: A new diamond-like framework infrared nonlinear optical material derived from AgGaS2

    Chinese Journal of Structural Chemistry · 2025-10-15

    Hongshan Wang, Zhenglong Li, Zhenglong Li, Ran An, Zhenyou Wang, Juanjuan Lu, Guansong Zheng, Zhihua Yang, Yu Chu, Junjie Li

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  19. Maximizing the second-harmonic generation response via coordination-induced localization of nonbonding electrons

    Chemical Science · 2025-11-17

    Jia-Xiang Zhang, A-Lan Xu, Yang Chi, Xin-Tao Wu, Hua Lin, Qi‐Long Zhu

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  20. Ba 3 S[SnOS 3 ] and [Ba 2 Sn]S[Ge 2 O 7 ]: two antiperovskite oxychalcogenides with good IR nonlinear optical performances

    Inorganic Chemistry Frontiers · 2025-11-24

    Jiaxue Wang, Yixin Song, Hongping Wu, Hongwei Yu, Zhanggui Hu, Jiyang Wang, Yicheng Wu

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

    Accounts of Materials Research · 2025-12-30

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  22. KGdSiSe 4 and KGdGeSe 4 : two rare earth-based selenides with wide bandgaps and large nonlinear optical responses

    Dalton Transactions · 2026-01-01

    Zhenglong Li, Guansong Zheng, Chen Bai, Leyan Nian, Shilie Pan, Junjie Li

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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. Confinement-assembled ultraviolet nonlinear optical crystal from pyridine-expanded π-systems with exhibiting strong SHG and birefringence

    Science China Chemistry · 2026-01-04

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  25. Interpretable Multimodal Graph Learning Platform for Rational Design of AIEgens: From Molecular Structure and Microenvironments to Photophysical Properties

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  26. First Principles Calculations of Structures, Mechanical and Vibrational Properties of Nonlinear Optical LiZnCO3(OH) and NaZnCO3(OH) Crystals

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  27. Synergistic Distortion Engineering: Activating Nonlinear Optical Response in Quaternary Chalcogenides via Lattice‐Induced [MnS 4 ] Asymmetry

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  28. The Power of Pnictogen Bond: As─As Linkages Drive Wide Bandgap, Strong NLO Response and Large Birefringence in SrGa 3 Si 4 As 11

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  29. Building molecular C10-π-cationic interaction systems for reporting quadrupole moments basis

    Journal of Molecular Modeling · 2026-04-27

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  30. Designing pull-push strains of pyrazino[1,2-c][1,3,2]oxazaborinine to explore intramolecular charge mediated nonlinear response: a DFT and data driven study

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  31. Linear [ICl 2 ] Units Induced Giant Optical Anisotropy in AICl 2 (A = NH 4 , Rb): A Pathway to Advanced Birefringent Materials

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  32. Synthesis, Crystal Structure, and Characterization of a New Borosilicate: Li 2 Ba 3 Y 3 B 5 SiO 18

    Zeitschrift für anorganische und allgemeine Chemie · 2026-06-08

    Yidan Zhang, Xiaoqing Xu, HS Wu

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  33. Fluorine‐Driven Chemical Scissor Effect in Scandium Borates: Structural Evolution with Retained Optically Active Motifs

    Chinese Journal of Chemistry · 2026-08-03

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  34. Designing Novel Solar‐Blind Ultraviolet Nonlinear Optical Crystals Based on Local Proton Distribution Complementary Effect

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  35. First-principles study of structural, electronic, vibrational and optical properties of double alkali and alkaline-earth metal orthoborates

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  36. AlGaS3: a wide band gap ternary diamond-like infrared nonlinear optical material with high laser-induced damage threshold

    Science China Materials · 2026-09-04

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  37. Influence of the Cation Size on Symmetry Breaking and Optical Performances in Ae2Mg3(BO3)2F4 (Ae = Sr, Ba)

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