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RESEARCH PAPER · Chemistry of Materials · 2021

High-Throughput Computational Discovery of Ternary Mixed-Anion Oxypnictides

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High-Throughput Computational Discovery of Ternary Mixed-Anion OxypnictidesOriginalStructural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials18Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties7Reflections on one million compounds in the open quantum materials database (OQMD)49ARMer: A Python Library for Adaptive Resource Allocation in High-Throughput Workflow0High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications72Computation-accelerated discovery of the K2NiF4-type oxyhydrides combing density functional theory and machine learning approach1Phase Stability of Lead Phosphate Apatite Pb10–xCux(PO4)6O, Pb10–xCux(PO4)6(OH)2 (x = 0, 1), and Pb8Cu2(PO4)614Stability and degradation of (oxy)nitride photocatalysts for solar water splitting26Synthesis and symmetry of perovskite oxynitride CaW(O,N) 31Completing the Ba–As Compositional Space: Synthesis and Characterization of Three New Binary Zintl Arsenides, Ba3As4, Ba5As4, and Ba16As115Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds15Reflecting on the LK-99 fervour: insights and future prospects2Ultrafast charge transfer in two-dimensional Janus heterostructures for photoconversion2Wide-ranging predictions of new stable compounds powered by recommendation engines12Steam-Assisted Ammonolysis of MoO2 as a Synthetic Pathway to Oxygenated δ-MoN2Synthesis of cerium oxynitride and oxoguanidinate at high pressures0Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport10High‐Throughput Discovery of Large Birefringence Materials in Mixed‐N Hf‐O Systems0O/N Mixed-Anion Defect Engineering Mediates Structural Evolution and Li-ion Transport in La24Li23Ti5O53N30Correlated structural disorder in polymorphic Ba12Ga15As220

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  1. Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials

    Zeitschrift für Kristallographie - Crystalline Materials · 2022-02-08

    Sviatoslav Baranets, Gregory M. Darone, Svilen Bobev

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  2. Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties

    Journal of Applied Physics · 2022-06-07

    Udaykumar Gajera, Loriano Storchi, Danila Amoroso, Francesco Delodovici, Silvia Picozzi

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  3. Reflections on one million compounds in the open quantum materials database (OQMD)

    Journal of Physics Materials · 2022-06-23

    Jiahong Shen, Sean D. Griesemer, Abhijith Gopakumar, Bianca Baldassarri, James E. Saal, Muratahan Aykol, Vinay I. Hegde, Chris M. Wolverton

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  4. ARMer: A Python Library for Adaptive Resource Allocation in High-Throughput Workflow

    ChemRxiv · 2022-06-30

    Qianzhen Shao, Zhongyue John Yang

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  5. High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

    Chemistry of Materials · 2022-07-21

    Baisheng Sa, Rong Hu, Zhao Zheng, Rui Xiong, Yinggan Zhang, Cuilian Wen, Jian Xin Zhou, Zhimei Sun

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  6. Computation-accelerated discovery of the K2NiF4-type oxyhydrides combing density functional theory and machine learning approach

    Frontiers in Chemistry · 2022-08-26

    Qiang Bai, Yunrui Duan, Jie Lian, Xiaomin Wang

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  7. Phase Stability of Lead Phosphate Apatite Pb10–xCux(PO4)6O, Pb10–xCux(PO4)6(OH)2 (x = 0, 1), and Pb8Cu2(PO4)6

    Chemistry of Materials · 2023-12-18

    Jiahong Shen, Dale Gaines, Shima Shahabfar, Zhi Li, Dohun Kang, Sean D. Griesemer, Adolfo J.A. Salgado-Casanova, Tzu-chen Liu, C.C. Chou, Yi Xia, Chris M. Wolverton

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  8. Stability and degradation of (oxy)nitride photocatalysts for solar water splitting

    RSC Sustainability · 2024-01-01

    Valérie Werner, Franky Esteban Bedoya-Lora, Ziwei Chai, Julian Hörndl, Jakob Praxmair, Sandra Luber, Sophia Haussener, Simone Pokrant

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  9. Synthesis and symmetry of perovskite oxynitride CaW(O,N) 3

    Materials Horizons · 2024-01-01

    Matthew Edward Sweers, Tzu‐chen Liu, Jiahong Shen, Bingzhang Lu, J. W. Freeland, Christopher Wolverton, Gabriela B. González, Linsey Christine Seitz

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  10. Completing the Ba–As Compositional Space: Synthesis and Characterization of Three New Binary Zintl Arsenides, Ba3As4, Ba5As4, and Ba16As11

    Crystals · 2024-06-20

    Spencer R. Watts, Lindsey M. Wingate, Svilen Bobev, Sviatoslav Baranets

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  11. Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

    Chemistry of Materials · 2024-06-28

    Yateng Wang, Bianca Baldassarri, Jiahong Shen, Jiangang He, Chris M. Wolverton

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  12. Reflecting on the LK-99 fervour: insights and future prospects

    Journal of Physics Condensed Matter · 2024-11-27

    Ihor Sukhenko, V L Karbivskyy

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  13. Ultrafast charge transfer in two-dimensional Janus heterostructures for photoconversion

    Journal of Materials Chemistry A · 2025-01-01

    Hening Wang, Qiuyu Wang, Leyao Wang, Jin Zhao, Lili Zhang, Shunfang Li

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  14. 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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  15. Steam-Assisted Ammonolysis of MoO2 as a Synthetic Pathway to Oxygenated δ-MoN

    Materials · 2025-05-17

    Shobhit A. Pandey, Elise A. Goldfine, Shriya Sinha, Chi Zhang, Jill K. Wenderott, Lucien Kaczmarczyk, Ksawery Dabrowiecki, Vinayak P. Dravid, Gabriela B. González, Sossina Mariam Haile

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  16. Synthesis of cerium oxynitride and oxoguanidinate at high pressures

    The Journal of Chemical Physics · 2025-07-10

    Huawei Chen, Maxim Bykov, Iskander G. Batyrev, Lukas Brüning, Elena A. Bykova, Mohammad F. Mahmood, Michael Hanfland, Mohamed Mézouar, Nico Giordano, Konstantin V. Glazyrin, Andrew Steele, Alexander F. Goncharov

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  17. Mixed-anion thermoelectrics: Advanced tuning of electron and phonon transport

    Applied Physics Reviews · 2025-11-18

    Takayoshi Katase, Naoki Sato, Takao Mori

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  18. High‐Throughput Discovery of Large Birefringence Materials in Mixed‐N Hf‐O Systems

    European Journal of Inorganic Chemistry · 2025-12-11

    Wangfei Che, Tingwen Han, Evgenii Tikhonov, Abudukadi Tudi

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  19. O/N Mixed-Anion Defect Engineering Mediates Structural Evolution and Li-ion Transport in La24Li23Ti5O53N3

    Inorganic Chemistry · 2026-08-08

    Shirui Zhang, Xiaoming Wang, Zi-Juan Xie, Yuan-Guang Xia, Zhao-Yi Cheng, Wen Yin, Jiachen Li, Hu Zhang, Zupei Yang, Xiaojun Kuang, Huan Jiao

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  20. Correlated structural disorder in polymorphic Ba12Ga15As22

    Solid State Sciences · 2026-10-05

    Spencer R. Watts, Svilen Bobev, Sviatoslav Baranets

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