Publications
] "Thermodynamic and Kinetic Properties of the Lithium–Silver System." Chemistry of Materials (2024): null.
"Comparing crystal structures with symmetry and geometry." npj Computational Materials 7 (2021): 164.
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
"The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
"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.
"Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys." Computer Methods in Applied Mechanics and Engineering 371 (2020).
"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).
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo." Journal of phase equilibria and diffusion 31 (2010): 250-259.
"Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys." Acta Materialia 166 (2019).
"First-principles study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
"Partitioning of Ca to metastable precipitates in a Mg-rare earth alloy." Materials Research Letters 11 (2023): 222-230.
"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.
"Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo4Se8." Physical Review Materials 4 (2020).
"Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations." Chemistry of Materials 24 (2012): 495-503.
"Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li x TiNb2O7 Electrode Material." Chemistry of Materials 35 (2023): 9657-9668.