Publications
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.
"The nickel battery positive electrode revisited: stability and structure of the beta-NiOOH phase." Journal of Materials Chemistry A 6 (2018).
"First-principles investigation of phase stability in the O2-LiCoO2 system." Chemistry of materials 15 (2003): 2651-2660.
"Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
"First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
"Phase stability and nondilute Li diffusion in spinel Li 1+ x Ti 2 O 4." Physical Review B 81 (2010): 104304.
"Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation." Acta Materialia 56 (2008): 4226-4232.
"Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids." Physical Review B 91 (2015): 224109.
"Kinetics of anatase electrodes: the role of ordering, anisotropy, and shape memory effects." Chemistry of Materials 24 (2012): 2894-2898.
"Ferroelectric HfO 2 and the importance of strain." Physical Review Materials 6 (2022): 054403.
"Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb9O25." Journal of Power Sources 520 (2022): 230776.
"Thermodynamic analysis and interpretative guide to entropic potential measurements of lithium-ion battery electrodes." The Journal of Physical Chemistry C 126 (2022): 6096-6110.
"Origins of the Fast-Charging Abilities of Niobium Containing Wadsley-Roth Phases." In Electrochemical Society Meeting Abstracts 241. The Electrochemical Society, Inc., 2022.
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"First-principles calculations of lithium ordering and phase stability on Li x NiO 2." Physical Review B 66 (2002): 064112.
"Jahn-Teller mediated ordering in layered Li x M O 2 compounds." Physical Review B 63 (2001): 144107.
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