Publications
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.
"Origins of phase separation in thermoelectric (Ti, Zr, Hf) NiSn half-Heusler alloys from first principles." Journal of Materials Chemistry A 4 (2016): 13949-13956.
"Partitioning of Ca to metastable precipitates in a Mg-rare earth alloy." Materials Research Letters 11 (2023): 222-230.
"Phase and structural stability in Ni-Al systems from first principles." Physical Review B 94 (2016): 094111.
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Phase diagrams of lithium transition metal oxides: investigations from first principles." Electrochimica Acta 45 (1999): 131-150.
"Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).
"Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations." Physical Review B 92 (2015): 174102.
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"Phase stability and electronic structure of tin sulfide compounds for Li-ion batteries." Journal of Physical Chemistry C (2019).
"Phase stability and nondilute Li diffusion in spinel Li 1+ x Ti 2 O 4." Physical Review B 81 (2010): 104304.
"Phase stability and transport mechanisms in antiperovskite Li3OCl and Li3OBr superionic conductors." Chemistry of Materials 25 (2013): 4663-4670.
"Phase stability of nickel hydroxides and oxyhydroxides." Journal of The Electrochemical Society 153 (2006): A210-A215.
"Phase transformations and volume changes in spinel LixMn 2 O 4." Solid State Ionics 135 (2000): 21-32.
"Phenomenology of chiral Dzyaloshinskii-Moriya interactions in strained materials." Physical Review B 98 (2018).
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb9O25." Journal of Power Sources 520 (2022): 230776.
"PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science." JOM (2018).
"Pushing the limit of 3 d transition metal-based layered oxides that use both cation and anion redox for energy storage." Nature Reviews Materials 7 (2022): 522-540.
"Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.
"Rechargeable Alkali-Ion Battery Materials: Theory and Computation." Chemical Reviews 120, no. 14 (2020).
"Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system." Acta Materialia (2018).
"Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li x TiNb2O7 Electrode Material." Chemistry of Materials 35 (2023): 9657-9668.
"Redox Mechanisms upon the Lithiation of Wadsley–Roth Phases." Inorganic Chemistry 63, no. 24 (2024).
"Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods." Physical Review Materials 2 (2018).
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