Publications
Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
"Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
"The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Comparing crystal structures with symmetry and geometry." npj Computational Materials 7 (2021): 164.
"Thermodynamic and Kinetic Properties of the Lithium–Silver System." Chemistry of Materials (2024): null.
"Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"Ti-and Zr-based metal-air batteries." Journal of Power Sources 242 (2013): 400-404.
"Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Vacancy mediated substitutional diffusion in binary crystalline solids." Progress in Materials Science 55 (2010): 61-105.
"Effect of surface energies and nano-particle size distribution on open circuit voltage of Li-electrodes." Electrochemistry Communications 11 (2009): 881-884.
"The Role of Coherency Strains on Phase Stability in Li x FePO4: Needle Crystallites Minimize Coherency Strain and Overpotential." Journal of the Electrochemical Society 156 (2009): A949-A957.
"Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.
"Phase stability of nickel hydroxides and oxyhydroxides." Journal of The Electrochemical Society 153 (2006): A210-A215.
"First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
"Vacancies in ordered and disordered binary alloys treated with the cluster expansion." Physical Review B 71 (2005): 054102.
"Ordering in Li x (Ni 0.5 Mn 0.5) O 2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries." Electrochemistry communications 6 (2004): 1045-1050.
"The thermodynamics of decohesion." Acta Materialia 52 (2004): 1223-1235.
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