Publications
First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"First-principles investigation of phase stability in the O2-LiCoO2 system." Chemistry of materials 15 (2003): 2651-2660.
"First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
"First-principles investigation of migration barriers and point defect complexes in B2–NiAl." Intermetallics 17 (2009): 319-329.
"First-principles investigation of metal-hydride phase stability: The Ti-H system." Physical Review B 76 (2007): 064207.
"First-principles calculations of lithium ordering and phase stability on Li x NiO 2." Physical Review B 66 (2002): 064112.
"First-principles alloy theory in oxides." Modelling and Simulation in Materials Science and Engineering 8 (2000): 311.
"First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
"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.
"Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries." Chemistry of Materials 27 (2015): 7593-7600.
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes." Journal of Materials Chemistry A 3 (2015): 18928-18943.
"Electrochemical properties of spinel Li x CoO 2: A first-principles investigation." Physical Review B 59 (1999): 742.
"Electrochemical modeling of intercalation processes with phase field models." Electrochimica Acta 49 (2004): 4691-4699.
"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.
"Effect of surface energies and nano-particle size distribution on open circuit voltage of Li-electrodes." Electrochemistry Communications 11 (2009): 881-884.
"The effect of large vacancy concentration on intrinsic and interdiffusion coefficients: A first-principle study of B2-NiAl." Acta Materialia 59 (2011): 1095-1104.
"Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids." Physical Review B 91 (2015): 224109.
"On the early stages of precipitation in dilute Mg–Nd alloys." Acta Materialia 108 (2016): 367-379.
"Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3." Journal of the American Chemical Society 138 (2016): 11820-11832.
"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.
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