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RESEARCH PAPER · Scientific Data · 2024

Second-harmonic generation tensors from high-throughput density-functional perturbation theory

Victor Trinquet, Francesco Naccarato, Guillaume Brunin, Guido Petretto, Ludger Wirtz, Geoffroy Hautier, Gian‐Marco Rignanese

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Second-harmonic generation tensors from high-throughput density-functional perturbation theoryOriginalAccelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening11Exploration of nonlinear optical materials by introducing information science4Solvent-modulated second harmonic generation in N -alkylated thiohydantoin derivatives: synthesis, characterization, and first-principle insights8Computational Identification of Four Promising Nonlinear Optical Materials for Near and Middle Ultraviolet Operation6Dataset of tensorial optical and transport properties of materials from the Wannier function method4Hydrogen‐Bond‐Directed Modular Assembly of Polar Chains for Rational Construction of UV Nonlinear Optical Crystals14Hydrogen‐Bond‐Directed Modular Assembly of Polar Chains for Rational Construction of UV Nonlinear Optical Crystals3Synthesis, morphology, nonlinear optical properties, and antiviral molecular docking of a hybrid phosphate3Quantum Geometric Photocurrents in Anisotropic Moiré Superlattices: Enabling High‐Dimensional Structured Light Recognition and Compact Computer Vision2Azulene–porphyrin based covalent organic frameworks for applications in second order nonlinear optics0Photo-activatable second harmonic generation in centrosymmetric zinc porphyrinates: Experimental and theoretical study1Cs X Si 15 P 21 ( X = Sn or Pb): Polar Noncentrosymmetric Si–P Frameworks Stabilized by Covalent X –P Bonding3Metal–organic framework-based second-order nonlinear optical materials: From structural design to functional applications0Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation0

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  1. 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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  2. Exploration of nonlinear optical materials by introducing information science

    Journal of Materials Chemistry C · 2025-01-01

    Kosuke Shirai, Tomoyuki Tamura, Ming‐Hsien Lee, Bingbing Zhang, Masayuki Karasuyama

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  3. Solvent-modulated second harmonic generation in N -alkylated thiohydantoin derivatives: synthesis, characterization, and first-principle insights

    RSC Advances · 2025-01-01

    Muhammad Arif Ali, Muhammad Zahid Qureshi, Rahman Shah Zaib Saleem, Mariusz Mojzych, Ahsan Sharif, Muhammad Nadeem Arshad

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  4. Computational Identification of Four Promising Nonlinear Optical Materials for Near and Middle Ultraviolet Operation

    Journal of Experimental and Theoretical Physics Letters · 2025-02-01

    Y. Alkabakibi, D. D. Barma, Dmitry V. Rybkovskiy, Abudukadi Tudi, Congwei Xie, Артем Ромаевич Оганов

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  5. Dataset of tensorial optical and transport properties of materials from the Wannier function method

    Scientific Data · 2025-07-01

    Zhenyao Fang, Ting-Wei Hsu, Qimin Yan

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  6. Hydrogen‐Bond‐Directed Modular Assembly of Polar Chains for Rational Construction of UV Nonlinear Optical Crystals

    Angewandte Chemie International Edition · 2025-08-10

    Lingli Wu, Chensheng Lin, Huixin Fan, Shunda Yang, Tao Yan, Yunxia Song, Min Luo

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  7. Hydrogen‐Bond‐Directed Modular Assembly of Polar Chains for Rational Construction of UV Nonlinear Optical Crystals

    Angewandte Chemie · 2025-08-10

    Lingli Wu, Chensheng Lin, Huixin Fan, Shunda Yang, Tao Yan, Yunxia Song, Min Luo

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  8. Synthesis, morphology, nonlinear optical properties, and antiviral molecular docking of a hybrid phosphate

    Physica B Condensed Matter · 2025-11-17

    Abdellatif Rafik, Athisaya Rajah Suvitha, Angga Dito Fauzi, Hafid Zouihri, Burak Tüzün

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  9. Quantum Geometric Photocurrents in Anisotropic Moiré Superlattices: Enabling High‐Dimensional Structured Light Recognition and Compact Computer Vision

    Advanced Functional Materials · 2025-11-23

    Xueyan Cui, Xiuhua Xie, Ying Song, Shanqing Li, Binghui Li, Zekun Qu, Wei Chen, Yuwei Shan, Zhen Feng Cheng, Jinluo Cheng, Shichen Su, Shuangpeng Wang, J. S. Liu, Hongyu Chen

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  10. Azulene–porphyrin based covalent organic frameworks for applications in second order nonlinear optics

    Molecular Systems Design & Engineering · 2026-01-01

    Jiao-Jiao Deng, YouZhao Lan, Cuicui Yang, Wei Quan Tian

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  11. Photo-activatable second harmonic generation in centrosymmetric zinc porphyrinates: Experimental and theoretical study

    Journal of Molecular Structure · 2026-02-05

    Alma Cioci, Leonardo Mortati, Paola Antoniotti, Paola Benzi, Carlo Canepa, Elena Cariati, Domenica Marabello

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  12. Cs X Si 15 P 21 ( X = Sn or Pb): Polar Noncentrosymmetric Si–P Frameworks Stabilized by Covalent X –P Bonding

    Chemistry of Materials · 2026-03-31

    Philip Yox, Victoria Kyveryga, Ernesto Soto, Jessica Warner, Gayatri Viswanathan, Eranga H. Gamage, Kui Wu, Bingbing Zhang, Victor Trinquet, Geoffroy Hautier, Gian‐Marco Rignanese, Kirill A. Kovnir

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  13. Metal–organic framework-based second-order nonlinear optical materials: From structural design to functional applications

    Coordination Chemistry Reviews · 2026-06-17

    Xiaobao Li, Y C Zhu, Li‐Mei Chang, Jian Zhang, Zhi‐Gang Gu

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  14. Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation

    Inorganic Chemistry · 2026-09-18

    Vladimir P. Shirobokov, Daniil V. Zholobov, Yuri A. Mezenov, Vyacheslav A. Dyachuk, Ирина Дмитриевна Юшина, Valentin A. Milichko

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