Publications

Found 212 results
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2023
Puchala, Brian, John C. Thomas, and Anton Van der Ven. "CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals." arXiv preprint arXiv:2309.11761 (2023).
Puchala, Brian, John C. Thomas, Anirudh Raju Natarajan, Jon Gabriel Goiri, Sesha Sai Behara, Jonas L. Kaufman, and Anton Van der Ven. "CASM—A software package for first-principles based study of multicomponent crystalline solids." Computational Materials Science 217 (2023): 111897.
Saber, Muna, Colleen Reynolds, Jonathan Li, Tresa M. Pollock, and Anton Van der Ven. "Chemical and structural factors affecting the stability of Wadsley–Roth block phases." Inorganic Chemistry 62 (2023): 17317-17332.
Wyckoff, Kira E., Linus Kautzsch, Jonas L. Kaufman, Brenden R. Ortiz, Anna Kallistova, Ganesh Pokharel, Jue Liu, Keith M. Taddei, Kamila M. Wiaderek, Saul H. Lapidus et al. "Electrochemical Control of Magnetism on the Breathing Kagome Network of Li x ScMo3O8." Chemistry of Materials 35 (2023): 4945-4954.
Van der Ven, Anton, Robert M. McMeeking, Raphaële J. Clément, and Krishna Garikipati. "Ferroelastic toughening: Can it solve the mechanics challenges of solid electrolytes?" Current Opinion in Solid State and Materials Science 27 (2023): 101056.
Meynell, Simon A., Yolita M. Eggeler, Joshua D. Bocarsly, Daniil A. Kitchaev, Bailey E. Rhodes, Tresa M. Pollock, Stephen D. Wilson, Anton Van der Ven, Ram Seshadri, Marc De Graef et al. "Inducing skyrmion flop transitions in Co 8 Zn 8 Mn 4 at room temperature." Physical Review Materials 7 (2023): 044401.
Saber, Muna, and Anton Van der Ven. "Lithium Intercalation Mechanisms in Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 243. The Electrochemical Society, Inc., 2023.
Shi, Qianying, Anirudh Raju Natarajan, Anton Van der Ven, and John Allison. "Partitioning of Ca to metastable precipitates in a Mg-rare earth alloy." Materials Research Letters 11 (2023): 222-230.
Saber, Muna, Sesha Sai Behara, and Anton Van der Ven. "Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li x TiNb2O7 Electrode Material." Chemistry of Materials 35 (2023): 9657-9668.
Van der Ven, Anton. "Solid electrolytes redefine ion conduction." Science 382 (2023): 513-514.
Ober, Derick E., and Anton Van der Ven. "Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics." arXiv preprint arXiv:2309.12255 (2023).
2022
Kaufman, Jonas L., and Anton Van der Ven. "Cation Diffusion Facilitated by Antiphase Boundaries in Layered Intercalation Compounds." Chemistry of Materials 34 (2022): 1889-1896.
Liu, Chong, Anirudh Raju Natarajan, Derick Evan Ober, Anton Van der Ven, and Yu-Xiang Wang. "Cost-sensitive experimental design for atomistic modeling." In ICML Workshop on Adaptive Experimental Design and Active Learning in the Real World., 2022.
Behara, Sesha Sai, and Anton Van der Ven. "Ferroelectric HfO 2 and the importance of strain." Physical Review Materials 6 (2022): 054403.
Kaufman, Jonas L., and Anton Van der Ven. "First-principles investigation of phase stability in layered Na x CrO 2." Physical Review Materials 6 (2022): 115401.
Van der Ven, Anton, Kimberly A. See, and Laurent Pilon. "Hysteresis in electrochemical systems." Battery Energy 1 (2022): 20210017.
Wyckoff, Kira E., Jonas L. Kaufman, Sun Woong Baek, Christian Dolle, Joshua J. Zak, Jadon Bienz, Linus Kautzsch, Rebecca C. Vincent, Arava Zohar, Kimberly A. See et al. "Metal–metal bonding as an electrode design principle in the low-strain cluster compound LiScMo3O8." Journal of the American Chemical Society 144 (2022): 5841-5854.
Wyckoff, Kira E., Jonas L. Kaufman, Sun Woong Baek, Christian Dolle, Joshua J. Zak, Jadon Bienz, Linus Kautzsch, Rebecca C. Vincent, Arava Zohar, Kimberly A. See et al. "Metal–metal bonding as an electrode design principle in the low-strain cluster compound LiScMo3O8." Journal of the American Chemical Society 144 (2022): 5841-5854.
Walsh, Flynn, Anirudh Raju Natarajan, and Anton Van der Ven. "Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese." Physical Review Materials 6 (2022): 044402.
Baek, Sun Woon, Kyra E. Wyckoff, Molleigh Preefer, Muna Saber, Anton Van der Ven, Ram Seshadri, and Laurent Pilon. "Origins of the Fast-Charging Abilities of Niobium Containing Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 241. The Electrochemical Society, Inc., 2022.
Baek, Sun Woong, Molleigh B. Preefer, Muna Saber, Kuan Zhai, Matevž Frajnkovič, Yucheng Zhou, Bruce S. Dunn, Anton Van der Ven, Ram Seshadri, and Laurent Pilon. "Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb9O25." Journal of Power Sources 520 (2022): 230776.
Zhang, Minghao, Daniil A. Kitchaev, Zachary Lebens-Higgins, Julija Vinckeviciute, Mateusz Zuba, Philip J. Reeves, Clare P. Grey, Stanley M Whittingham, Louis F. J. Piper, Anton Van der Ven et al. "Pushing the limit of 3 d transition metal-based layered oxides that use both cation and anion redox for energy storage." Nature Reviews Materials 7 (2022): 522-540.
Zhang, Minghao, Daniil A. Kitchaev, Zachary Lebens-Higgins, Julija Vinckeviciute, Mateusz Zuba, Philip J. Reeves, Clare P. Grey, Stanley M Whittingham, Louis F. J. Piper, Anton Van der Ven et al. "Pushing the limit of 3 d transition metal-based layered oxides that use both cation and anion redox for energy storage." Nature Reviews Materials 7 (2022): 522-540.
Thornton, Katsuyo, Liang Qi, Blas Pedro Uberuaga, and Anton Van der Ven. "Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.

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