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RESEARCH PAPER · Chemistry of Materials · 2024

Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

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Landscape of Thermodynamic Stabilities of A2BB′O6 CompoundsOriginalEstablishing baselines for generative discovery of inorganic crystals10High-Throughput and Data-Driven Search for Stable Optoelectronic AMSe3 Materials6Optoelectronic characteristics and stability evaluation of Ba 2 TiMxO 6 (Mx = Ge, Sn, Se, Te) p-type semiconductors as candidates for functional layers in optoelectronic devices7Wide-ranging predictions of new stable compounds powered by recommendation engines12The evolution of electrical, optical, and mechanical properties of CsPbBr3 perovskites during continuous phase transitions15Unraveling metastable perovskite oxides insights from structural engineering to synthesis paradigms17Discovery of materials for solar thermochemical hydrogen combining machine learning, computational chemistry, experiments and system simulations6Space group informed transformer for crystalline materials generation27Accelerating Non-Phase-Change Photochromism and Upconversion Modulation in Double Perovskite Ba 2 LaNbO 6 via Ag + Doping6A rare earth double perovskite Eu₂NiZrO₆@halloysite nanotube composite for sensitive electrochemical detection of Tadalafil: Experimental and DFT insights2Air electrodes for reversible protonic ceramic electrochemical cells: fundamental principles, optimization strategies, advanced characterization, and future perspectives6Informatics for thermodynamics: Stability to synthesizability0Symmetry-dependent electronic reconstruction and intrinsic ultraviolet response in Sr 2 B′B″O 6 (B′ = Ti, Zr; B″ = Sn, Ge) double perovskite oxides: a first-principles study0First-principles investigation of structural, electronic, thermodynamic, and optical properties of Mg 2 InSbO 6 double perovskite0Sr²⁺-driven structural transition and enhanced S-band electromagnetic wave absorption in Ca₁₋ₓSrₓMnO₃ perovskites0

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  1. Establishing baselines for generative discovery of inorganic crystals

    Materials Horizons · 2025-01-01

    Nathan J. Szymanski, Christopher J. Bartel

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  2. High-Throughput and Data-Driven Search for Stable Optoelectronic AMSe3 Materials

    Journal of Materials Chemistry A · 2025-01-01

    Nikhil Kumar Singh, Kushal Samanta, Suneet K. Maharana, Koushik Pal, Sergei Tretiak, Anjana Talapatra, Dibyajyoti Ghosh

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  3. Optoelectronic characteristics and stability evaluation of Ba 2 TiMxO 6 (Mx = Ge, Sn, Se, Te) p-type semiconductors as candidates for functional layers in optoelectronic devices

    Journal of Materials Chemistry C · 2025-01-01

    Zia Ur Rehman, Zijing Lin

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  4. Wide-ranging predictions of new stable compounds powered by recommendation engines

    Science Advances · 2025-01-03

    Sean D. Griesemer, Bianca Baldassarri, Ruijie Zhu, Jiahong Shen, Koushik Pal, Cheol Woo Park, Chris M. Wolverton

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  5. The evolution of electrical, optical, and mechanical properties of CsPbBr3 perovskites during continuous phase transitions

    Chemical Engineering Journal · 2025-01-11

    Shenghui Xie, Dan Yang, Ming-Jia Li, Xinyu Ma, Haowei Wang, Sida Liu, Yilun Liu, Shengying Yue

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  6. Unraveling metastable perovskite oxides insights from structural engineering to synthesis paradigms

    Microstructures · 2025-06-13

    Yutong Feng, Jiao Dai, Mingjie Wang, Wanting Ding, Hanyuan Zhang, Weilin Xu, Jun Wan

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  7. Discovery of materials for solar thermochemical hydrogen combining machine learning, computational chemistry, experiments and system simulations

    npj Computational Materials · 2025-08-01

    Jonathan Perry, Laura Molina, Alberto de la Calle, Raul Peño, Timothy W. Jones, Maria Veronica Ganduglia-Pirovano, Silvia Jiménez-Fernández, Scott Wilfred Donne, Juan M. Coronado, Alicia Bayón

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  8. Space group informed transformer for crystalline materials generation

    中国科学通报:英文版 · 2025-09-25

    Zhendong Cao, Xiaoshan Luo, Jian Lv, Lei Wang

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  9. Accelerating Non-Phase-Change Photochromism and Upconversion Modulation in Double Perovskite Ba 2 LaNbO 6 via Ag + Doping

    JACS Au · 2025-10-15

    Zan Xu, Chenchen Yang, Rongbao Feng, Xue Bai, Yingzhu Zi, Xinhao Cai, Yueteng Zhang, Wuxi zhang, Weiyu Lin, Junxiao Wu, Lingjia Weng, Yangke Cun, Yue Liu, Jianbei Qiu, Zhiguo Song, Jiayan Liao, Anjun Huang, Zhengwen Yang

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  10. A rare earth double perovskite Eu₂NiZrO₆@halloysite nanotube composite for sensitive electrochemical detection of Tadalafil: Experimental and DFT insights

    Journal of Alloys and Compounds · 2025-12-01

    Sahana Kamanna Metry, Sirisha Subbareddy, Santhosh Arehalli Shivamurthy, Kumar Venkatesan, Manickam Selvaraj, Shanthappa Nanjundaswamy, Sandeep Shadakshari

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  11. Air electrodes for reversible protonic ceramic electrochemical cells: fundamental principles, optimization strategies, advanced characterization, and future perspectives

    Coordination Chemistry Reviews · 2025-12-30

    Xianfei Ruan, Rongzheng Ren, Fengyi Xie, Xiaodan Yu, Chunming Xu, Jinshuo Qiao, Wang Sun, Zhenhua Wang, Kening Sun

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  12. Informatics for thermodynamics: Stability to synthesizability

    Elsevier eBooks · 2026-01-01

    Krishna Rajan

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  13. Symmetry-dependent electronic reconstruction and intrinsic ultraviolet response in Sr 2 B′B″O 6 (B′ = Ti, Zr; B″ = Sn, Ge) double perovskite oxides: a first-principles study

    RSC Advances · 2026-01-01

    Kaijun Liu, Zhang Y, Songrui Wei, Xiaoning Guan, Yue Cheng, Xunzhe Zhang, Chunling Zhang, Changcheng Chen, Pengfei Lu

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  14. First-principles investigation of structural, electronic, thermodynamic, and optical properties of Mg 2 InSbO 6 double perovskite

    Journal of Coordination Chemistry · 2026-03-19

    Ayat Ragaoui, Loubna Boughlima, A. Jabar, L. Bahmad, L.B. Drissi, Rachid Ahl Laamara

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  15. Sr²⁺-driven structural transition and enhanced S-band electromagnetic wave absorption in Ca₁₋ₓSrₓMnO₃ perovskites

    Journal of the Korean Ceramic Society · 2026-07-27

    Yohanes Edi Gunanto, Jan Setiawan, Henni Sitompul, Maya Puspitasari Izaak, Ade Mulyawan, Mashadi, Didin S. Winatapura, Muhammad Rizky Ramdhani, Nanang Sudrajat, Yana Taryana, Ahmad Taufiq, Wisnu Ari Adi, Dianta Ginting, Yunasfi Yunasfi

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