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).
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).
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, Nathan J. Szymanski, M. Kunz, B. D. McCloskey, C. Wang, W. Yang, R. J. Clément, and H. Kim, Advanced Energy Materials, 2500492 (2025).
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, D. Lee, B. Park, W. Jung, B. D. McCloskey, and W. Yang, Advanced Energy Materials, 2403946 (2025).
Establishing baselines for generative discovery of inorganic crystals
N. J. Szymanski, C. J. Bartel, arXiv (2025).
Unraveling the Growth Dynamics of Rutile Sn1–xGexO2 Using Theory and Experiment
F. Liu, N. J. Szymanski, K. Noordhoek, H. Shin, C. J. Bartel, B. Jalan, Nano Letters 25, 299-305 (2024).
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).
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).
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).
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).
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).
Computationally Guided Synthesis of Battery Materials
N. J. Szymanski and C. J. Bartel, ACS Energy Letters 9, 2902–2911 (2024).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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, Chemistry of Materials, 33, 4204-4215 (2021).
Electronic, optical, and thermoelectric properties of sodium pnictogen chalcogenides: A first principles study
I. S. Khare, N. J. Szymanski, D. Gall, and R. E. Irving, Computational Materials Science 183, 109818 (2020).
Design of heteroanionic MoON exhibiting a Peierls metal-insulator transition
N. J. Szymanski, L. N. Walters, D. Puggionio, and J. Rondinelli, Physical Review Letters 123, 236402 (2019).
Prediction of improved magnetization and stability in Fe16N2 through alloying
N. J. Szymanski, V. Adhikari, M. A. Willard, P. Sarin, D. Gall, and S. V. Khare, Journal of Applied Physics 127, 093903 (2019).
Unconventional superconductivity in 3d rocksalt transition metal carbides
N. J. Szymanski, I. Khatri, J. G. Amar, D. Gall, and S. V. Khare, Journal of Materials Chemistry C 7, 12619 (2019).
Improved optoelectronic properties in CdSexTe1− x through controlled composition and short-range order
B. Dumre, N. J. Szymanski, V. Adhikari, I. Khatri, D. Gall, S. V. Khare, Solar Energy 194, 742 (2019).
First principles investigation into the phase stability and enhanced hardness of TiN-ScN and TiN-YN alloys
V. Adhikari, N. J. Szymanski, I. Khatri, D. Gall, and S. V. Khare, Thin Solid Films 688, 137284 (2019).
Dynamical stabilization in delafossite nitrides for solar energy conversion
N. J. Szymanski, L. N. Walters, O. Hellman, D. Gall, and S. V. Khare, Journal of Materials Chemistry A 6, 20852 (2018).
Electronic and optical properties of vanadium oxides from first principles
N. J. Szymanski, Z. T. Y. Liu, T. Alderson, N. J. Podraza, P. Sarin, and S. V. Khare, Computational Materials Science 146, 310 (2018).
First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure
V. Adhikari, Z. T. Y. Liu, N. J. Szymanski, I. Khatri, D. Gall, P. Sarin, and S. V. Khare, Journal of Physics and Chemistry of Solids 120C, 197 (2018).