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RESEARCH PAPER · Angewandte Chemie · 2023

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

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

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Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular ChalcogenidesOriginalA convenient strategy to develop sp hybridized fused Y123 monomers for photovoltaic and optical ON-OFF switches with economic energy offsets5Low-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis6Thermal conductivity and balanced performance in infrared nonlinear optical multicomponent chalcogenides Li x Ag 1− x Ga y In 1− y Se 23Strong Second‐Harmonic Generation Responses in Salt‐Inclusion Oxychalcogenides Enabled by the Highly Distorted Polyhedra with Mixed‐Anions4Two-Step Substitutions of Square Pyramidal VO5 with CdO4Br to Achieve Higher Laser-Induced Damage Threshold from Polar Oxybromides Rb4CdV5O15Br to Rb3CdV4O12Br10Unraveling low-temperature optoelectronic and thermoelectric excellence in cation-ordered Zn3WN40Bandgap tuning through the substitution of alkali metal cations in A 2 AlCuF 6 (A = K, Rb, and Cs) for optoelectronic and renewable energy applications2Spectrally tailored and polarimetric shortwave infrared detection with narrowband response via quasi-BIC enhanced third harmonic generation0High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification6High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification2Experimental and first-principles investigation of 3-cyanopyridinium perchlorate: A new semi-organic crystal with enhanced optical and third-order nonlinear optical properties0Machine-learning based band gap prediction in ternary oxide materials: A new computational service0

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  1. A convenient strategy to develop sp hybridized fused Y123 monomers for photovoltaic and optical ON-OFF switches with economic energy offsets

    Journal of Physics and Chemistry of Solids · 2023-11-22

    Abrar U. Hassan, Yuchuan Li

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  2. Low-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis

    Chemical Science · 2024-01-01

    Christopher L. Rom, Shaun O’Donnell, Kayla Huang, Ryan A. Klein, Morgan J. Kramer, Rebecca W. Smaha, Andriy Zakutayev

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  3. Thermal conductivity and balanced performance in infrared nonlinear optical multicomponent chalcogenides Li x Ag 1− x Ga y In 1− y Se 2

    Inorganic Chemistry Frontiers · 2025-01-01

    L. I. Isaenko, Bohui Xu, Ksenia E. Korzhneva, Pifu Gong, Dmitrii A. Samoshkin, Alexey Kurus, Zheshuai Lin

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  4. Strong Second‐Harmonic Generation Responses in Salt‐Inclusion Oxychalcogenides Enabled by the Highly Distorted Polyhedra with Mixed‐Anions

    Advanced Optical Materials · 2025-02-18

    Meng‐Na Jing, Si‐Fan Lu, Ming‐Xin Li, Xiao‐Ming Jiang, Bin‐Wen Liu, Guo‐Cong Guo

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  5. Two-Step Substitutions of Square Pyramidal VO5 with CdO4Br to Achieve Higher Laser-Induced Damage Threshold from Polar Oxybromides Rb4CdV5O15Br to Rb3CdV4O12Br

    Inorganic Chemistry · 2025-03-24

    Baozhu Zhu, Lei Geng, Shoubao Zhang, Shuo Han, Chang‐Yu Meng, You‐Zhao Lan, Qi Wu

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  6. Unraveling low-temperature optoelectronic and thermoelectric excellence in cation-ordered Zn3WN4

    Computational Condensed Matter · 2025-10-10

    Aryan Vats, R.D. Eithiraj

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  7. Bandgap tuning through the substitution of alkali metal cations in A 2 AlCuF 6 (A = K, Rb, and Cs) for optoelectronic and renewable energy applications

    RSC Advances · 2026-01-01

    Muhammad Yaqoob, Nora Mobark Farhan, Hudabia Murtaza, Quratul Ain, Rawiyah A. Alkahtani, Junaid Munir, Mohammed Sultan Al-Buriahi

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  8. Spectrally tailored and polarimetric shortwave infrared detection with narrowband response via quasi-BIC enhanced third harmonic generation

    Applied Physics Letters · 2026-04-20

    Yuyang Ye, Xin Hu, Yiwei Li, Yuxuan Zhang, Ning Li, Dongdong Chu, Xiubao Sui, Qian Chen

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

    Angewandte Chemie International Edition · 2026-04-24

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

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  10. 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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  11. Experimental and first-principles investigation of 3-cyanopyridinium perchlorate: A new semi-organic crystal with enhanced optical and third-order nonlinear optical properties

    Journal of Alloys and Compounds Communications · 2026-09-26

    Aasis Dhamala, Kintali Manohor Prasad, S. Divagar, P. Srinivasan, Rajalingam Thangavel

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  12. Machine-learning based band gap prediction in ternary oxide materials: A new computational service

    Journal of Computational Science · 2026-10-02

    Yelizaveta A. Morkhova, Mikhail I. Smolkov, Vladislav T. Osipov, Artem A. Kabanov

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