Publications
] "Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions." Physical Review B 96 (2017): 134204.
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"Connecting the Simpler Structures to Topologically Close-Packed Phases." Physical Review Letters 121 (2018).
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
"Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
"Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics." arXiv preprint arXiv:2309.12255 (2023).
"Thermodynamically informed priors for uncertainty propagation in first-principles statistical mechanics." Physical Review Materials 8 (2024): 103803.
"Origins of phase separation in thermoelectric (Ti, Zr, Hf) NiSn half-Heusler alloys from first principles." Journal of Materials Chemistry A 4 (2016): 13949-13956.
"Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations." Physical Review B 92 (2015): 174102.
"Lithium diffusion in graphitic carbon." The journal of physical chemistry letters 1 (2010): 1176-1180.
"Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations." physical Review B 82 (2010): 125416.
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi0. 5Mn1. 5O4 Cathode." Chemistry of Materials (2025).
"NEXT Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25." Chemistry of Materials 32 (2020).
"Thermodynamics of the Zr-O system from first-principles calculations." Physical Review B 88 (2013): 094108.
"CASM—A software package for first-principles based study of multicomponent crystalline solids." Computational Materials Science 217 (2023): 111897.
"CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals." arXiv preprint arXiv:2309.11761 (2023).
"Chemically induced crack instability when electrodes fracture." Journal of The Electrochemical Society 159 (2012): A1838-A1843.
"Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals." Chemistry of Materials 28 (2016): 7898-7904.
"Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials." Advanced Energy Materials (2017).
"Role of crystal symmetry in the reversibility of stacking-sequence changes in layered intercalation electrodes." Nano Letters 17, no. 12 (2017).
"Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides." Chemistry of Materials (2018).
"Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials." Nature Energy (2019).
"Order-disorder versus displacive transitions in Jahn-Teller active layered materials." Physical Review Materials 4 (2020).