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RESEARCH PAPER · Angewandte Chemie · 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 MaterialsOriginalNonlinear optical functionalized Cu( ii ) coordination complexes with chiral ligands: design, structural elucidation, and theoretical investigation9Can Low Structural Anisotropy Produce High Optical Anisotropy? Anomalous Giant Optical Birefringent Effect in PI4AlI4 in Focus11One‐Dimensional Ferroelectric CsCu 2 Br 3 Single‐Crystal Enables UVB Polarization‐Sensitive Photodetector for Encryption Wireless Communications22Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications3Structural, Supramolecular, Crystal Engineering Insight of (4-Ethyl-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(phenylmethanone) Derivative0Te–Se replacement induced structural transition and enhanced band gaps in Cd 5 Se 4 O 12 Cl 2 and Cd 5 Se 4 O 12 Br 21Comprehensive investigation on two-photon absorption enhancement via excited-state charge transfer in terminal modified chalcone derivatives1Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides2Disentangling solvent effects on optical response via p-π and sp² lone-pair contributions in non-aromatic fused systems5Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning1The Power of Pnictogen Bond: As─As Linkages Drive Wide Bandgap, Strong NLO Response and Large Birefringence in SrGa 3 Si 4 As 110Mineral‐Inspired and Computation‐Assisted Rational Design of Polar Gittinsite‐Type Thiophosphates With Exceptional Nonlinear Optical Performance3Designing Novel Solar‐Blind Ultraviolet Nonlinear Optical Crystals Based on Local Proton Distribution Complementary Effect0

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  1. Nonlinear optical functionalized Cu( ii ) coordination complexes with chiral ligands: design, structural elucidation, and theoretical investigation

    Dalton Transactions · 2025-01-01

    Nagesh Manurkar, Mubashar Ilyas, Faiza Arshad, Prasanna J. Patil, Qamar‐un‐Nisa Tariq, Shahzad Alam Khan, Maroof Ahmad Khan, Hui Li

    Read original paper ↗ ·

  2. Can Low Structural Anisotropy Produce High Optical Anisotropy? Anomalous Giant Optical Birefringent Effect in PI4AlI4 in Focus

    Journal of the American Chemical Society · 2025-01-14

    Huige Chen, Pifu Gong, Zheshuai Lin, Lei Kang

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  3. One‐Dimensional Ferroelectric CsCu 2 Br 3 Single‐Crystal Enables UVB Polarization‐Sensitive Photodetector for Encryption Wireless Communications

    Advanced Functional Materials · 2025-05-12

    Kai Tang, Tong Xu, Chengzhou Zhang, Wenjie Li, Yuheng Chen, Caixia Kan, Daning Shi, Xiaosheng Fang, Mingming Jiang

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  4. Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications

    Journal of Computational Biophysics and Chemistry · 2025-06-12

    Nora Hamad Al‐Shaalan, Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Abida Anwar, Junaid Yaqoob, Sehar Nadeem, Mohammed A. Amin

    Read original paper ↗ ·

  5. Structural, Supramolecular, Crystal Engineering Insight of (4-Ethyl-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(phenylmethanone) Derivative

    Asian Journal of Chemistry · 2025-09-30

    M.V. Muppuli, K. Rajesh, Kurinjinathan Panneerselvam, V. Mohan Kumar, K. Gayathri, V. Thayanithi

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  6. Te–Se replacement induced structural transition and enhanced band gaps in Cd 5 Se 4 O 12 Cl 2 and Cd 5 Se 4 O 12 Br 2

    Dalton Transactions · 2026-01-01

    Maqsood Iqbal, Jiazheng Zhou, Aqsa Munawar, Juanjuan Lu, Junjie Li

    Read original paper ↗ ·

  7. Comprehensive investigation on two-photon absorption enhancement via excited-state charge transfer in terminal modified chalcone derivatives

    Results in Chemistry · 2026-03-04

    Linpo Yang, Jia Wei, Xueru Zhang, Yuxiao Wang, Minggen Zhao, Yinglin Song

    Read original paper ↗ ·

  8. Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides

    The Journal of Physical Chemistry Letters · 2026-03-26

    Sajid Ali, Xiyue Cheng, Qilu Xu, Sohail Mumtaz, Hanxiang Mi, Tingting Liang, Shuiquan Deng

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  9. Disentangling solvent effects on optical response via p-π and sp² lone-pair contributions in non-aromatic fused systems

    Scientific Reports · 2026-03-27

    Muhammad Ibrahim, Afifa Yousuf, Muhammad Zahid Qureshi, Muhammad Arshad, Muhammad Arif Ali

    Read original paper ↗ ·

  10. Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning

    Optics Express · 2026-04-07

    Meng Shi, Chuwen Tang, Shengping Xu, Jy Zhao

    Read original paper ↗ ·

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

    Angewandte Chemie · 2026-04-26

    Hongshan Wang, Miriding Mutailipu, Shilie Pan, Junjie Li

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  12. Mineral‐Inspired and Computation‐Assisted Rational Design of Polar Gittinsite‐Type Thiophosphates With Exceptional Nonlinear Optical Performance

    Advanced Functional Materials · 2026-08-06

    Mao‐Yin Ran, Shao-Peng Gui, Jian Cheng, Yu‐Xuan Zhang, Wen‐Dong Yao, Wenlong Liu, Sheng‐Ping Guo

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

    Angewandte Chemie · 2026-08-11

    Hongyuan Sha, Dongling Yang, Lilin Yang, Fan Xiao, Xiaoming Yang, Lingfei Lv, Chao He, Zhihua Yang, Fangfang Zhang, Zujian Wang, Xifa Long

    Read original paper ↗ ·
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