Publications
Cation Vacancies Enable Anion Redox in Li Cathodes." Journal of the American Chemical Society 146 (2024): 20951-20962.
"Chemomechanics in alloy phase stability." Physical Review Materials 8 (2024): 033801.
"Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys." Chemistry of Materials 36 (2024): 7370-7387.
"Redox Mechanisms upon the Lithiation of Wadsley–Roth Phases." Inorganic Chemistry 63, no. 24 (2024).
"Solute-solute interactions in dilute Nb-XO alloys from first principles." Acta Materialia 266 (2024): 119621.
"Thermodynamic and Kinetic Properties of the Lithium–Silver System." Chemistry of Materials (2024): null.
"CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals." arXiv preprint arXiv:2309.11761 (2023).
"CASM—A software package for first-principles based study of multicomponent crystalline solids." Computational Materials Science 217 (2023): 111897.
"Chemical and structural factors affecting the stability of Wadsley–Roth block phases." Inorganic Chemistry 62 (2023): 17317-17332.
"Electrochemical Control of Magnetism on the Breathing Kagome Network of Li x ScMo3O8." Chemistry of Materials 35 (2023): 4945-4954.
"Ferroelastic toughening: Can it solve the mechanics challenges of solid electrolytes?" Current Opinion in Solid State and Materials Science 27 (2023): 101056.
"Inducing skyrmion flop transitions in Co 8 Zn 8 Mn 4 at room temperature." Physical Review Materials 7 (2023): 044401.
"Partitioning of Ca to metastable precipitates in a Mg-rare earth alloy." Materials Research Letters 11 (2023): 222-230.
"Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li x TiNb2O7 Electrode Material." Chemistry of Materials 35 (2023): 9657-9668.
"Solid electrolytes redefine ion conduction." Science 382 (2023): 513-514.
"Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics." arXiv preprint arXiv:2309.12255 (2023).
"Cation Diffusion Facilitated by Antiphase Boundaries in Layered Intercalation Compounds." Chemistry of Materials 34 (2022): 1889-1896.
"Ferroelectric HfO 2 and the importance of strain." Physical Review Materials 6 (2022): 054403.
"First-principles investigation of phase stability in layered Na x CrO 2." Physical Review Materials 6 (2022): 115401.
"Hysteresis in electrochemical systems." Battery Energy 1 (2022): 20210017.
"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.
"Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese." Physical Review Materials 6 (2022): 044402.
"Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb9O25." Journal of Power Sources 520 (2022): 230776.
"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.
"Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.
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