Publications
Cost-sensitive experimental design for atomistic modeling." In ICML Workshop on Adaptive Experimental Design and Active Learning in the Real World., 2022.
"Lithium Intercalation Mechanisms in Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 243. The Electrochemical Society, Inc., 2023.
"Origins of the Fast-Charging Abilities of Niobium Containing Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 241. The Electrochemical Society, Inc., 2022.
"Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System." Journal of the American Chemical Society 136 (2014): 16368-16377.
"Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
"Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode." ACS Energy Letters 3 (2018).
"Anharmonicity and phase stability of antiperovskite Li 3 OCl." Physical Review B 91 (2015): 214306.
"Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide." Phys. Rev. Mater. 5 (2021): 055401.
"Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo." Journal of phase equilibria and diffusion 31 (2010): 250-259.
"Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
"Atomic transport in ordered compounds mediated by local disorder: Diffusion in B 2-Ni x Al 1- x." Physical Review B 81 (2010): 064303.
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"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.
"Cation Diffusion Facilitated by Antiphase Boundaries in Layered Intercalation Compounds." Chemistry of Materials 34 (2022): 1889-1896.
"Chemical and structural factors affecting the stability of Wadsley–Roth block phases." Inorganic Chemistry 62 (2023): 17317-17332.
"Chemically induced crack instability when electrodes fracture." Journal of The Electrochemical Society 159 (2012): A1838-A1843.
"Comparing crystal structures with symmetry and geometry." npj Computational Materials 7 (2021): 164.
"A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations." Computational Materials Science 128 (2017): 127-139.
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"Connecting the Simpler Structures to Topologically Close-Packed Phases." Physical Review Letters 121 (2018).
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys." Metallurgical and Materials Transactions A 49, no. 9 (2018).
"Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations." Chemistry of Materials 24 (2012): 495-503.
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