Publications
Solute-solute interactions in dilute Nb-XO alloys from first principles." Acta Materialia 266 (2024): 119621.
"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.
"Lithium Intercalation Mechanisms in Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 243. The Electrochemical Society, Inc., 2023.
"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.
"Cost-sensitive experimental design for atomistic modeling." In ICML Workshop on Adaptive Experimental Design and Active Learning in the Real World., 2022.
"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.
"Origins of the Fast-Charging Abilities of Niobium Containing Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 241. The Electrochemical Society, Inc., 2022.
"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.
"Thermodynamic analysis and interpretative guide to entropic potential measurements of lithium-ion battery electrodes." The Journal of Physical Chemistry C 126 (2022): 6096-6110.
"Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide." Phys. Rev. Mater. 5 (2021): 055401.
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