Publications
Found 60 results
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Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life." MRS Energy & Sustainability 12 (2025): 32-45.
"Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life." MRS Energy & Sustainability 12 (2025): 32-45.
"Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions." Computer Methods in Applied Mechanics and Engineering 353, no. 15 (2019).
"Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys." Chemistry of Materials 36 (2024): 7370-7387.
"First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
"Electrochemical Control of Magnetism on the Breathing Kagome Network of Li x ScMo3O8." Chemistry of Materials 35 (2023): 4945-4954.
"Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
"Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
"Discovering hierarchies among intermetallic crystal structures." Physical Review Materials 4 (2020).
"Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
"Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
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