Publications
] "Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics." arXiv preprint arXiv:2309.12255 (2023).
"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).
"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).
"Layered-to-Spinel Phase Transition in Li x MnO2." Electrochemical and Solid-State Letters 4 (2001): A78-A81.
"Solute-solute interactions in dilute Nb-XO alloys from first principles." Acta Materialia 266 (2024): 119621.
"Role of vibrational and configurational excitations in stabilizing the L 1 2 structure in Co-rich Co-Al-W alloys." Physical Review B 92 (2015): 174117.
"Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys." Metallurgical and Materials Transactions A 49, no. 9 (2018).
"Three-dimensional isogeometric solutions to general boundary value problems of Toupin’s gradient elasticity theory at finite strains." Computer Methods in Applied Mechanics and Engineering 278 (2014): 705-728.
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"Role of Electronic Structure in Li Ordering and Chemical Strain in the Fast Charging Wadsley–Roth Phase PNb9O25." Chemistry of Materials 33 (2021): 7755-7766.
"Chemical and structural factors affecting the stability of Wadsley–Roth block phases." Inorganic Chemistry 62 (2023): 17317-17332.