Publications | Szymanski Research Group

Establishing baselines for generative discovery of inorganic crystals

N. J. Szymanski and C. J. Bartel

Materials Horizons, Advance Article (2025)

Journal

Topological descriptors for the electron density of inorganic solids

N. J. Szymanski, A. Smith, P. Daoutidis, and C. J. Bartel

ACS Materials Letters 7, 2158-2164 (2025)

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Computational search for materials having a giant anomalous Hall effect in the pyrochlore and spinel crystal structures

S. Sullivan, S. Lee, N. J. Szymanski, A. Merchant, E. D. Cubuk, T. Low, and C. J. Bartel

arXiv (2025)

arXiv

Alternative Solid-State Synthesis Route for Highly Fluorinated Disordered Rock-Salt Cathode Materials for High-Energy Lithium-Ion Batteries

V. Sai Avvaru, T. Li, G.-H. Lee, Y.-W. Byeon, D. Milsted, S. Jeong, N. J. Szymanski, M. Kunz, B. D. McCloskey, C. Wang, W. Yang, R. J. Clément, and H. Kim

Advanced Energy Materials, 2500492 (2025)

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Screening and Development of Sacrificial Cathode Additives for Lithium-Ion Batteries

H. Kim, K. Jun, N. J. Szymanski, V. Sai, Z. Cai, M. Crafton, G.-H. Lee, S. E. Trask, F. Babbe, Y.-W. Byeon, P. Zhong, W. Jung, B. D. McCloskey, and W. Yang

Advanced Energy Materials, 2403946 (2025)

Journal

Unraveling the Growth Dynamics of Rutile Sn_1–xGe_xO₂ Using Theory and Experiment

F. Liu, N. J. Szymanski, K. Noordhoek, H. Shin, C. J. Bartel, B. Jalan

Nano Letters, Advance article (2024)

Journal

Coherent-Precipitation-Stabilized Phase Formation in Over-Stoichiometric Rocksalt-Type Li Superionic Conductors

Y. Chen, X. Zhao, K. Chen, K. P. Koirala, R. Giovine, X. Yang, S. Wang, N. J. Szymanski, S. Xiong, Z. Lun, H. Ji, C. Wang, J. Bai, F. Wang, B. Ouyang, G. Ceder

Advanced Materials, 2416342 (2024)

Journal

AlabOS: a Python-based reconfigurable workflow management framework for autonomous laboratories

Y. Fei, B. Rendy, R. Kumar, O. Dartsi, H. P. Sahasrabuddhe, M. J. McDermott, Z. Wang, N. J. Szymanski, L. N. Walters, D. Milsted, Y. Zeng, A. Jain, G. Ceder

Digital Discovery 3, 2275-2288 (2024)

Journal

Direct Lithium Extraction from α‑Spodumene through Solid-State Reactions for Sustainable Li₂CO₃ Production

S. Wang, N. J. Szymanski, Y. Fei, W. Dong, J. N. Christensen, Y. Zeng, M. Whittacker, G. Ceder

Inorganic Chemistry 63, 13576-13584 (2024)

Journal

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

N. J. Szymanski, Y.-W. Byeon, Y. Sun, Y. Zeng, J. Bai, M. Kunz, D.-M. Kim, B. A. Helms, C. J. Bartel, H. Kim, and G. Ceder

Science Advances 10, eadp3309 (2024)

Journal

Uncertainty-aware particle segmentation for electron microscopy at varied length scales

L. Rettenberger, N. J. Szymanski, Y. Zeng, J. Schuetzke, S. Wang, G. Ceder, and M. Reischl

npj Computational Materials 10, 124 (2024)

Journal

Computationally Guided Synthesis of Battery Materials

N. J. Szymanski and C. J. Bartel

ACS Energy Letters 9, 2902–2911 (2024)

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Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification

N. J. Szymanski, S. Fu, E. Persson, and G. Ceder

npj Computational Materials 10, 45 (2024)

Journal

Selective formation of metastable polymorphs in solid-state synthesis

Y. Zeng, N. J. Szymanski, T. He, K. Jun, L. C. Gallington, H. Huo, C. J. Bartel, B. Ouyang, and G. Ceder

Science Advances 10, eadj5431 (2024)

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An autonomous laboratory for the accelerated synthesis of novel materials

N. J. Szymanski, B. Rendy, Y. Fei, R. E. Kumar, T. He, D. Milsted, M. J. McDermott, M. Gallant, E. Dogus Cubuk, A. Merchant, H. Kim, A. Jain, C. J. Bartel, K. Persson, Y. Zeng and G. Ceder

Nature 624, 86-91 (2023)

Journal

Autonomous and dynamic precursor selection for solid-state materials synthesis

N. J. Szymanski, P. Nevatia, C. J. Bartel, Y. Zeng, and G. Ceder

Nature Communications 14, 6956 (2023)

Journal

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

N. J. Szymanski, Z. Lun, J. Liu, E. C. Self, C. J. Bartel, J. Nanda, B. Ouyang, and G. Ceder

Chem. Mater. 35, 4922-4934 (2023)

Journal

Adaptively driven X-ray diffraction guided by machine learning for autonomous phase identification

N. J. Szymanski, C. J. Bartel, Y. Zeng, M. Diallo, H. Kim, and G. Ceder

npj Computational Materials 9, 31 (2023)

Journal

Effects of cation and anion substitution in KVPO₄F for K-ion batteries

Y. W. Byeon, M. J. Gong, Z. Cai, Y. Sun, N. J. Szymanski, J. Bai, D. H. Seo, H. Kim

Energy Storage Materials 57, 81-91 (2023)

Journal

Understanding the Fluorination of Disordered Rocksalt Cathodes through Rational Exploration of Synthesis Pathways

N. J. Szymanski, Y. Zeng, T. Bennett, S. Patil, J. K. Keum, E. C. Self, J. Bai, Z. Cai, R. Giovine, B. Ouyang, F. Wang, C. J. Bartel, R. J. Clément, W. Tong, J. Nanda, and G. Ceder

Chemistry of Materials 34, 7015-7028 (2022)

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Alternate Synthesis Method for High‐Performance Manganese Rich Cation Disordered Rocksalt Cathodes

S. Patil, D. Darbar, E. C. Self, T. Malkowski, V. C. Wu, R. Giovine, N. J. Szymanski, R. D. McAuliffe, B. Jiang, J. K. Keum, K. P. Koirala, B. Ouyang, K. Page, C. Wang, G. Ceder, R. J. Clément, and J. Nanda

Advanced Energy Materials, 220307 (2022)

Journal

Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides

I. Khatri, N. J. Szymanski, B. B. Dumre, J. G. Amar, D. Gall, and S. V. Khare

Journal of Alloys and Compounds 891, 161866 (2022)

Journal

Toward autonomous design and synthesis of novel inorganic materials

N. J. Szymanski, Y. Zeng, H. Huo, C. J. Bartel, H. Kim, and G. Ceder

Materials Horizons 8, 2169-2198 (2021)

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Probabilistic deep learning approach to automate the interpretation of multi-phase diffraction spectra

N. J. Szymanski, C. J. Bartel, Y. Zeng, Q. Tu, and G. Ceder