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RESEARCH PAPER · International Journal of Modern Physics B · 2014

Development of nonlinear optical materials promoted by density functional theory simulations

Xingxing Jiang, Lei Kang, Siyang Luo, Pifu Gong, Ming‐Hsien Lee, Zheshuai Lin

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Development of nonlinear optical materials promoted by density functional theory simulationsOriginalFirst-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications131Design and Synthesis of the Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Material Ba3(ZnB5O10)PO4300Role of the metal cation types around VO 4 groups on the nonlinear optical behavior of materials: experimental and theoretical analysis19Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family148LiNa 5 Mo 9 O 30 : Crystal Growth, Linear, and Nonlinear Optical Properties79Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications29Recent studies of nonlinear chalcogenide crystals for the mid-IR148Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT35M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications238Pb2BO3I: A Borate Iodide with the Largest Second‐Harmonic Generation (SHG) Response in the KBe2BO3F2 (KBBF) Family of Nonlinear Optical (NLO) Materials238Pb2BO3I: A Borate Iodide with the Largest Second‐Harmonic Generation (SHG) Response in the KBe2BO3F2 (KBBF) Family of Nonlinear Optical (NLO) Materials24Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals258Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations9Lone‐Pair Enhanced Birefringence in an Alkaline‐Earth Metal Tin(II) Phosphate BaSn 2 (PO 4 ) 2130KNa 4 B 2 P 3 O 13 : A Deep-Ultraviolet Transparent Borophosphate Exhibiting Second-Harmonic Generation Response26Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials137Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials29Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations6Growth dynamics and spectroscopic characterization strategies of ‘L-proline' doped potassium hydrogen phthalate single crystal structural avenue16Giant Non‐Resonant Infrared Second Order Nonlinearity in γ ‐NaAsSe229Crystal Growth and Chirality - Technologies and Applications12Recent Advances in Infrared Nonlinear Optical Crystal7d6versus d10, Which Is Better for Second Harmonic Generation Susceptibility? A Case Study of K2TGe3Ch8 (T = Fe, Cd; Ch = S, Se)18Recent advances of inorganic phosphates with UV/DUV cutoff edge and large second harmonic response7Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor14ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission24The synthesis of novel lanthanum hydroxyborate at extreme conditions3Enlargement of Bandgap and Birefringence in Nonlinear Optical Alkali‐Metal Sulfate Crystals by the Substitution of Asymmetrical Non‐π‐Conjugated Cation8Synthesis and Properties Study of a Germanate Mid-Infrared Nonlinear Optical Crystal0Non-linear optical properties, Quantum Chemical Calculations, Hirschfeld Surface, Molecular Docking Study on Anticancer Activity, NCI and ELF of α-P 4 S 4 a cage phosphorus-sulphorus0Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening11Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA]1

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  1. First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications

    ACS Photonics · 2015-07-27

    Xingxing Jiang, Siyang Luo, Lei Kang, Pifu Gong, Hongwei Huang, Shichao Wang, Zheshuai Lin, Chuangtian Chen

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  2. Design and Synthesis of the Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Material Ba3(ZnB5O10)PO4

    Advanced Materials · 2015-10-13

    Hongwei Yu, Weiguo Zhang, Joshua Young, James M. Rondinelli, P. Shiv Halasyamani

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  3. Role of the metal cation types around VO 4 groups on the nonlinear optical behavior of materials: experimental and theoretical analysis

    Dalton Transactions · 2016-01-01

    Xin Su, Zhihua Yang, Guopeng Han, Ying Wang, Ming Wen, Shilie Pan

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  4. Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family

    Journal of the American Chemical Society · 2016-03-25

    Hongwei Yu, Joshua Young, Hongping Wu, Weiguo Zhang, James M. Rondinelli, P. Shiv Halasyamani

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  5. LiNa 5 Mo 9 O 30 : Crystal Growth, Linear, and Nonlinear Optical Properties

    Chemistry of Materials · 2016-06-09

    Weiguo Zhang, Hongwei Yu, Jacqueline Cantwell, Hongping Wu, Kenneth Reinhard Poeppelmeier, P. Shiv Halasyamani

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  6. Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

    Scientific Reports · 2016-10-13

    Qiang Bian, Zhihua Yang, Ying Wang, Chao Cao, Shilie Pan

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  7. Recent studies of nonlinear chalcogenide crystals for the mid-IR

    Semiconductor Science and Technology · 2016-10-26

    L. I. Isaenko, Alexander Yèlisseyev

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  8. Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT

    Physical Chemistry Chemical Physics · 2017-01-01

    E. Narsimha Rao, G. Vaitheeswaran, A.H. Reshak, S. Auluck

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  9. M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications

    Chemistry of Materials · 2017-01-30

    Hongwei Yu, Joshua Young, Hongping Wu, Weiguo Zhang, James M. Rondinelli, P. Shiv Halasyamani

    Read original paper ↗ ·

  10. Pb2BO3I: A Borate Iodide with the Largest Second‐Harmonic Generation (SHG) Response in the KBe2BO3F2 (KBBF) Family of Nonlinear Optical (NLO) Materials

    Angewandte Chemie International Edition · 2018-03-07

    Hongwei Yu, Nathan Z. Koocher, James M. Rondinelli, P. Shiv Halasyamani

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  11. Pb2BO3I: A Borate Iodide with the Largest Second‐Harmonic Generation (SHG) Response in the KBe2BO3F2 (KBBF) Family of Nonlinear Optical (NLO) Materials

    Angewandte Chemie · 2018-03-07

    Hongwei Yu, Nathan Z. Koocher, James M. Rondinelli, P. Shiv Halasyamani

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  12. Recent advances in ultraviolet and deep-ultraviolet second-order nonlinear optical crystals

    Coordination Chemistry Reviews · 2018-03-15

    Chao Wu, Gang Yang, Mark Graeme Humphrey, Chi Zhang

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  13. Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations

    Materials · 2018-09-24

    Yingfeng Li, Mengqi Cui, Hejin Yan, Yang‐Xin Yu, Meicheng Li, Xiang Li, Lihua Chu, Bing Jiang, Mingde Qin

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  14. Lone‐Pair Enhanced Birefringence in an Alkaline‐Earth Metal Tin(II) Phosphate BaSn 2 (PO 4 ) 2

    Chemistry - A European Journal · 2019-02-11

    Yi Jin Yang, Yi Qiu, Pifu Gong, Lei Kang, Gaomin Song, Xiaomeng Liu, Junliang Sun, Zheshuai Lin

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  15. KNa 4 B 2 P 3 O 13 : A Deep-Ultraviolet Transparent Borophosphate Exhibiting Second-Harmonic Generation Response

    Inorganic Chemistry · 2019-05-28

    Yi Jin Yang, Pifu Gong, Qian Huang, Gaomin Song, Xiaomeng Liu, Zheshuai Lin

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  16. Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2020-06-19

    Xuefang Lu, Zhaohui Chen, Xuerui Shi, Qun Jing, Ming‐Hsien Lee

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  17. Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials

    Angewandte Chemie · 2020-06-19

    Xuefang Lu, Zhaohui Chen, Xuerui Shi, Qun Jing, Ming‐Hsien Lee

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  18. Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations

    Applied Organometallic Chemistry · 2021-09-26

    Faroha Liaqat, Asma Sani, Zareen Akhter, Aliya Kiran, Muhammad Adeel Asghar, Asghari Gul, Ammarah Rasheed

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  19. Growth dynamics and spectroscopic characterization strategies of ‘L-proline' doped potassium hydrogen phthalate single crystal structural avenue

    Journal of Molecular Structure · 2021-10-05

    P. V. Lalitha, A. S. I. Joy Sinthiya, Sugumari Vallinayagam, Kaushik Pal

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  20. Giant Non‐Resonant Infrared Second Order Nonlinearity in γ ‐NaAsSe2

    Advanced Optical Materials · 2021-11-09

    Jingyang He, Abishek K. Iyer, Michael J. Waters, Sumanta Sarkar, Rui Zu, James M. Rondinelli, Mercouri G. Kanatzidis, Venkatraman Gopalan

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  21. Crystal Growth and Chirality - Technologies and Applications

    IntechOpen eBooks · 2022-06-10

    Riadh Marzouki, Takashiro Akitsu

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  22. Recent Advances in Infrared Nonlinear Optical Crystal

    IntechOpen eBooks · 2022-12-24

    Senthilkumar Chandran, Elavarasi Chinnakannu, Srinivasan Manikkam, John James Gnanapragasam

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  23. d6versus d10, Which Is Better for Second Harmonic Generation Susceptibility? A Case Study of K2TGe3Ch8 (T = Fe, Cd; Ch = S, Se)

    Inorganic Chemistry · 2022-12-27

    Bingheng Ji, Fei Wang, Kui Wu, Bingbing Zhang, Jian Wang

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  24. Recent advances of inorganic phosphates with UV/DUV cutoff edge and large second harmonic response

    Chinese Journal of Structural Chemistry · 2023-02-13

    Boxuan Zhang, Zhaohui Chen

    Read original paper ↗ ·

  25. Defect diamond-like tellurides as infrared nonlinear optical materials with giant second-harmonic generation tensor

    Materials Today Physics · 2023-07-10

    Mengran Sun, Chunxiao Li, Jinlong Shi, Ming‐Hsien Lee, Jiyong Yao

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  26. ACd 4 Ga 5 Te 12 (A = K, Rb, Cs): Tellurides with a Strong Nonlinear Optical Response and Purple Emission

    Chemistry of Materials · 2023-08-29

    Mengran Sun, Wenhao Xing, Shyong K. Chen, Chunxiao Li, Wenhao Liu, Ming‐Hsien Lee, Jiyong Yao

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  27. The synthesis of novel lanthanum hydroxyborate at extreme conditions

    Frontiers in Chemistry · 2023-09-28

    Olga A. Ibragimova, Lia Vaquero, Zain Hussein, Vadym Drozd, Stella Chariton, Vitali B. Prakapenka, Irina Chuvashova

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  28. Enlargement of Bandgap and Birefringence in Nonlinear Optical Alkali‐Metal Sulfate Crystals by the Substitution of Asymmetrical Non‐π‐Conjugated Cation

    Advanced Optical Materials · 2023-10-02

    Pengfei Zhu, Pifu Gong, Zhenyan Wang, Huatong Jiang, Jianfu Zhao, Chao Li, Zheshuai Lin, Xiulan Duan, Fapeng Yu

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  29. Synthesis and Properties Study of a Germanate Mid-Infrared Nonlinear Optical Crystal

    Material Sciences · 2024-01-01

    海彦 师

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  30. Non-linear optical properties, Quantum Chemical Calculations, Hirschfeld Surface, Molecular Docking Study on Anticancer Activity, NCI and ELF of α-P 4 S 4 a cage phosphorus-sulphorus

    Research Square · 2024-03-22

    Abdellatif Rafik, Hafid Zouihri, Ahmed A. Elhenawy, Seikh Mafiz Alam, Mohammad Shahidul Islam, Taoufiq Guedira, Burak Tüzün

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  31. 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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  32. Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA]

    BMC Chemistry · 2025-05-29

    T Amna Sherin, P V Abdul Nazar, Sandhya Savita, Mudassar Shahid, Nazia Siddiqui, Saleem Javed

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