Publications
PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science." JOM (2018).
"First-principles calculations of lithium ordering and phase stability on Li x NiO 2." Physical Review B 66 (2002): 064112.
"Jahn-Teller mediated ordering in layered Li x M O 2 compounds." Physical Review B 63 (2001): 144107.
" "Thermodynamic analysis and interpretative guide to entropic potential measurements of lithium-ion battery electrodes." The Journal of Physical Chemistry C 126 (2022): 6096-6110.
"Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb9O25." Journal of Power Sources 520 (2022): 230776.
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
"Structural Complexity in a Highly Reversible" Anion-Redox" Cathode." Journal of Materials Chemistry A (2025).
"Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
"The Crucial Role of Vacancy Concentration in Enabling Superatomic Diffusion in Lithium Intermetallics." ACS Energy Letters 10 (2025): 1772-1778.
"Role of Short-Range Order on Diffusion Coefficients in the Li–Mg Alloy." Chemistry of Materials 36 (2024): 11236-11245.
"Chemomechanics in alloy phase stability." Physical Review Materials 8 (2024): 033801.
"Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys." Chemistry of Materials 36 (2024): 7370-7387.
"Ferroelectric HfO 2 and the importance of strain." Physical Review Materials 6 (2022): 054403.
"Kinetics of anatase electrodes: the role of ordering, anisotropy, and shape memory effects." Chemistry of Materials 24 (2012): 2894-2898.
"Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids." Physical Review B 91 (2015): 224109.
"Phase stability and nondilute Li diffusion in spinel Li 1+ x Ti 2 O 4." Physical Review B 81 (2010): 104304.
"Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation." Acta Materialia 56 (2008): 4226-4232.
"First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
"Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
"Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life." MRS Energy & Sustainability (2024): 1-14.
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