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RESEARCH PAPER · Journal of the American Chemical Society · 2024

Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 2

Christopher L. Rom, Andrew C. Novick, Matthew J. McDermott, Andrey Andreevich Yakovenko, Jessica R. Gallawa, Gia Thinh Tran, Dominic Cudjoe Asebiah, Emily N. Storck, Brennan C. McBride, Rebecca C. Miller, Amy L. Prieto, Kristin Aslaug Persson, Eric S. Toberer, Vladan Stevanović, Andriy Zakutayev, James Richmond Neilson

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Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 2OriginalLow-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis6Navigation through high-dimensional chemical space: discovery of Ba 5 Y 13 [SiO 4 ] 8 O 8.5 and Ba 3 Y 2 [Si 2 O 7 ] 22Probabilistic prediction of material stability: integrating convex hulls into active learning10Resolving local ordering and structure in Mn x Ge 1− x Te alloys through thermodynamic ensembles of pair distribution functions1Tolerance Factor and Phase Stability of the KCoO2-Type AMN2 Nitrides4Molten Salt‐Assisted Synthesis of Titanium Nitride7Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis27Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions7Exploring nitrides: A promising alternative class of narrow bandgap semiconductors4First‐Principles Study on Properties of Ternary Nitrides SrXN2 (X = Ti, Zr, Hf) under Pressure0Ion Exchange Synthesizes a Metastable Layered Polymorph of MgZrN2 and MgHfN2 Semiconductors2Thermodynamic properties of ZrCl4 with LiCl, NaCl, KCl, CsCl, MgCl2, and UCl3 for molten salt reactor applications5Synthesis of Free‐Standing Alloyed Plasmonic Zr x Hf 1‐x N Nanoparticles2Promoter-Free Synthesis of Wafer-Scale Monolayer MoS 2 for Visible to Near-Infrared Photodetection2Nitrogen 2p – metal d band hybridization governs nitrogen reduction reaction on transition metal nitrides0Reductive-defect-suppressed titanium oxynitrides via Ca 3 N 2 -assisted topochemical nitridation0Preparation of Rocksalt‐Type Semiconductor Ca 2 TaN 3 via Hot Isostatic Pressing0Synthesis and Properties of Bulk Mg 3 WN 4 in a Wurtzite-Derived Structure0Predictions of mechanical, dynamical, and thermodynamic properties of novel Zintl-phase compounds SrAg2X2 (X = S, Se, and Te)0Synthesis and structural evaluation of lanthanum tungsten oxynitride perovskite nanostructures by ammonothermal nitridation approach0Thermodynamically-Selective Metathesis and Salt-Mediated Syntheses of Monoclinic BiVO40

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  1. 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

    Read original paper ↗ ·

  2. Navigation through high-dimensional chemical space: discovery of Ba 5 Y 13 [SiO 4 ] 8 O 8.5 and Ba 3 Y 2 [Si 2 O 7 ] 2

    Chemical Science · 2024-01-01

    Nataliya L. Gulay, Marco Zanella, Craig M. Robertson, Daniel Ritchie, Manel Sonni, Matthew A. Wright, Jon A. Newnham, Cara J. Hawkins, Jayne Whitworth, Bhupendra P. Mali, Hongjun Niu, Matthew Stephen Dyer, Christopher M. Collins, Matthew J. Rosseinsky, John B. Claridge, Matthew J. Rosseinsky

    Read original paper ↗ ·

  3. Probabilistic prediction of material stability: integrating convex hulls into active learning

    Materials Horizons · 2024-01-01

    Andrew C. Novick, Diana Cai, Quan Nguyen, Roman Garnett, Ryan Prescott Adams, Eric S. Toberer

    Read original paper ↗ ·

  4. Resolving local ordering and structure in Mn x Ge 1− x Te alloys through thermodynamic ensembles of pair distribution functions

    Journal of Materials Chemistry C · 2024-01-01

    Vanessa Meschke, Andrew C. Novick, Jen Rogers, Claire E. Porter, Remco Chang, Thomas E. Proffen, Eric S. Toberer

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  5. Tolerance Factor and Phase Stability of the KCoO2-Type AMN2 Nitrides

    Inorganic Chemistry · 2024-02-19

    Kejing Shang, Jie Feng, Bowen Zhang, Junwei Liu, Xing Ming, Xiaojun Kuang

    Read original paper ↗ ·

  6. Molten Salt‐Assisted Synthesis of Titanium Nitride

    Small Methods · 2024-06-10

    Mahsa Parvizian, Nico Reichholf, Aysha A. Riaz, Prajna Bhatt, Anna Regoutz, Jonathan De Roo

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  7. Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis

    Science Advances · 2024-07-03

    Nathan J. Szymanski, Young‐Woon Byeon, Yingzhi Sun, Yan Zeng, Jianming Bai, Martin S. Kunz, Dong‐Min Kim, Brett A. Helms, Christopher J. Bartel, Haegyeom Kim, Gerbrand Ceder

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  8. Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment

    Science and Technology of Advanced Materials · 2024-11-04

    Fumiyasu Oba, Takayuki Nagai, Ryoji Katsube, Yasuhide Mochizuki, Masatake Tsuji, Guillaume Deffrennes, Kota Hanzawa, Akitoshi Nakano, Akira Takahashi, Kei Terayama, Ryo Tamura, Hidenori Hiramatsu, Yoshitaro Nose, Hiroki Taniguchi

    Read original paper ↗ ·

  9. A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions

    Chemistry of Materials · 2024-12-18

    Max C. Gallant, Matthew J. McDermott, Bryant Y. Li, Kristin Aslaug Persson

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  10. Exploring nitrides: A promising alternative class of narrow bandgap semiconductors

    Materials Today Energy · 2025-01-18

    Padmini Pandey, SungWon Cho, Jincheol Kim, Dong‐Won Kang

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  11. First‐Principles Study on Properties of Ternary Nitrides SrXN2 (X = Ti, Zr, Hf) under Pressure

    physica status solidi (b) · 2025-02-04

    Lei Sun, Linjie Miao, Yong Cao

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  12. Ion Exchange Synthesizes a Metastable Layered Polymorph of MgZrN2 and MgHfN2 Semiconductors

    Chemistry of Materials · 2025-03-03

    Christopher L. Rom, Matthew Jankousky, Maxwell Q. Phan, Shaun O’Donnell, Corlyn E. Regier, James Richmond Neilson, Vladan Stevanović, Andriy Zakutayev

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  13. Thermodynamic properties of ZrCl4 with LiCl, NaCl, KCl, CsCl, MgCl2, and UCl3 for molten salt reactor applications

    Journal of Molecular Liquids · 2025-09-22

    Jack A. Wilson, Mina Aziziha, Juliano Schorne Pinto, Aiswarya Padinhare Manissery, Jorge Paz Soldan Palma, Clara M. Dixon, Ronald E. Booth, Hunter B. Tisdale, Yunping Zhoujin, Dmitry S. Maltsev, Sheng Dai, Phillip Halstenberg, Silu Huang, Rongying Jin, Hans‐Conrad zur Loye, Theodore M. Besmann

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  14. Synthesis of Free‐Standing Alloyed Plasmonic Zr x Hf 1‐x N Nanoparticles

    Small · 2025-09-24

    Blaine G. Fiss, Mita Dasog

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  15. Promoter-Free Synthesis of Wafer-Scale Monolayer MoS 2 for Visible to Near-Infrared Photodetection

    ACS Applied Materials & Interfaces · 2025-12-22

    Krishna Moorthy Ponnusamy, Jungwoo Bong, Hyunjin Lee, Jun‐Hui Choi, Bhishma Pandit, Soheil Ghods, Santhosh Durairaj, Jong Bae Park, Yoon Kyeung Lee, T. H. Lee, Jae-Hyun Lee, Hyeon-Sik Jang, S. Chandramohan, Keun Heo

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  16. Nitrogen 2p – metal d band hybridization governs nitrogen reduction reaction on transition metal nitrides

    EES Catalysis · 2026-01-01

    Constantine J. Athanitis, Filip Grajkowski, Bilge Yildiz

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  17. Reductive-defect-suppressed titanium oxynitrides via Ca 3 N 2 -assisted topochemical nitridation

    Chemical Science · 2026-01-01

    Yuki Sasahara, Kento Yoshii, Daichi Kato, Issei Yamamoto, Yusuke Tsutsui, Kei Morisato, Hikaru Takeuchi, Tatsuya Tsumori, Hiroshi Takatsu, Satoshi Horike, Shu Seki, Kazuhiko Maeda, Hiroshi Kageyama

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  18. Preparation of Rocksalt‐Type Semiconductor Ca 2 TaN 3 via Hot Isostatic Pressing

    Zeitschrift für anorganische und allgemeine Chemie · 2026-05-08

    Adriana Grünwald, Julian Malburg, Dominik Werhahn, Simon D. Kloß

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  19. Synthesis and Properties of Bulk Mg 3 WN 4 in a Wurtzite-Derived Structure

    Chemistry of Materials · 2026-06-24

    Anna A. Berseneva, Christopher L. Rom, Layton Rudolph, Yunseung Kuk, P. Shiv Halasyamani, Rebecca W. Smaha, James Richmond Neilson, Andriy Zakutayev

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  20. Predictions of mechanical, dynamical, and thermodynamic properties of novel Zintl-phase compounds SrAg2X2 (X = S, Se, and Te)

    Computational Condensed Matter · 2026-08-10

    H.Y. Wu, Yuan-Yuan Chen

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  21. Synthesis and structural evaluation of lanthanum tungsten oxynitride perovskite nanostructures by ammonothermal nitridation approach

    Materials Chemistry and Physics · 2026-08-31

    Thanga Bharathi Tamilmani, Kulandaivel Jeganathan

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  22. Thermodynamically-Selective Metathesis and Salt-Mediated Syntheses of Monoclinic BiVO4

    Inorganic Chemistry · 2026-09-02

    Alexander Peters, Matthew J. McDermott, Nathan Stull, James Richmond Neilson

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