Publications
Delocalized metal-oxygen pi-redox is the origin of anomalous nonhysteretic capacity in Li-ion and Na-ion cathode materials." Journal of the American Chemical Society 143, no. 4 (2021).
"Decohesion models informed by first-principles calculations: The ab initio tensile test." Journal of the Mechanics and Physics of Solids (2017).
"Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
"Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations." Chemistry of Materials 24 (2012): 495-503.
"Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"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.
"Chemically induced crack instability when electrodes fracture." Journal of The Electrochemical Society 159 (2012): A1838-A1843.
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"Atomic transport in ordered compounds mediated by local disorder: Diffusion in B 2-Ni x Al 1- x." Physical Review B 81 (2010): 064303.
"Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
"Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo." Journal of phase equilibria and diffusion 31 (2010): 250-259.
"Anharmonicity and phase stability of antiperovskite Li 3 OCl." Physical Review B 91 (2015): 214306.
"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.
"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.
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