Publications
] "Chemical and structural factors affecting the stability of Wadsley–Roth block phases." Inorganic Chemistry 62 (2023): 17317-17332.
"Redox Mechanisms upon the Lithiation of Wadsley–Roth Phases." Inorganic Chemistry 63, no. 24 (2024).
"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.
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"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.
"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).
"Solute-solute interactions in dilute Nb-XO alloys from first principles." Acta Materialia 266 (2024): 119621.
"Layered-to-Spinel Phase Transition in Li x MnO2." Electrochemical and Solid-State Letters 4 (2001): A78-A81.
"Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides." Chemistry of Materials (2018).
"Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials." Advanced Energy Materials (2017).
"Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials." Nature Energy (2019).
"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.
"Order-disorder versus displacive transitions in Jahn-Teller active layered materials." Physical Review Materials 4 (2020).
"Role of crystal symmetry in the reversibility of stacking-sequence changes in layered intercalation electrodes." Nano Letters 17, no. 12 (2017).
"Chemically induced crack instability when electrodes fracture." Journal of The Electrochemical Society 159 (2012): A1838-A1843.
"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).
"Thermodynamics of the Zr-O system from first-principles calculations." Physical Review B 88 (2013): 094108.
"NEXT Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25." Chemistry of Materials 32 (2020).
"First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi0. 5Mn1. 5O4 Cathode." Chemistry of Materials (2025).
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations." physical Review B 82 (2010): 125416.
"Lithium diffusion in graphitic carbon." The journal of physical chemistry letters 1 (2010): 1176-1180.
"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.