Publications
Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life." MRS Energy & Sustainability 12 (2025): 32-45.
"First-principles investigation of phase stability in the O2-LiCoO2 system." Chemistry of materials 15 (2003): 2651-2660.
"The nickel battery positive electrode revisited: stability and structure of the beta-NiOOH phase." Journal of Materials Chemistry A 6 (2018).
"Phase diagrams of lithium transition metal oxides: investigations from first principles." Electrochimica Acta 45 (1999): 131-150.
"First-principles alloy theory in oxides." Modelling and Simulation in Materials Science and Engineering 8 (2000): 311.
"Li intercalation mechanisms in CaTi 5 O 11, a bronze-B derived compound." Physical Chemistry Chemical Physics 18 (2016): 32042-32049.
"Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes." Journal of Materials Chemistry A 3 (2015): 18928-18943.
"Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries." Chemistry of Materials 27 (2015): 7593-7600.
"Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
"High-temperature stability of δ′-ZrO." Calphad 51 (2015): 292-298.
"Anharmonicity and phase stability of antiperovskite Li 3 OCl." Physical Review B 91 (2015): 214306.
"Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"Thermodynamics of lithium in TiO2 (B) from first principles." Chemistry of Materials 24 (2012): 1568-1574.
"Testing predictions from density functional theory at finite temperatures: β 2-like ground states in Co-Pt." Physical Review B 92 (2015): 085119.
"Modeling magnetic evoluton and exchange hardening in disordered magnets: The example of Mn1-xFexRu2Sn Heusler alloys." Physical Review Materials 3 (2019).
"First-principles investigation of competing magnetic interactions in (Mn, Fe) Ru 2 Sn Heusler solid solutions." Physical Review B 96 (2017): 165109.
"Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).
"Surface reconstruction stability and configurational disorder on Bi-terminated GaAs (001)." Physical Review B 87 (2013): 035313.
"Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics." Physical Review Materials 4 (2020).
"Phase stability and transport mechanisms in antiperovskite Li3OCl and Li3OBr superionic conductors." Chemistry of Materials 25 (2013): 4663-4670.
"Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries." Inorganic chemistry 54 (2015): 4394-4402.
"Traction curves for the decohesion of covalent crystals." Applied Physics Letters 110 (2017): 021910.
"Decohesion models informed by first-principles calculations: The ab initio tensile test." Journal of the Mechanics and Physics of Solids (2017).
"Solute embrittlement of SiC." Journal of Applied Physics 116 (2014): 113504.
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