Publications
Understanding the interactions between interstitial and substitutional solutes in refractory alloys: The case of Ti-Al-O." Acta Materialia 191 (2020).
"Surface segregation and ordering of alloy surfaces in the presence of adsorbates." Physical Review B 72 (2005): 205409.
"Electrochemical modeling of intercalation processes with phase field models." Electrochimica Acta 49 (2004): 4691-4699.
"Multielectron, Cation and Anion Redox in Lithium-Rich Iron Sulfide Cathodes." Journal of the American Chemical Society 142, no. 14 (2020).
"Crystallography and substitution patterns in the Zr O 2 − YTa O 4 system." Physical Review Materials 2 (2018).
"Multiphysics Simulations of Lithiation-Induced Stress in Li1+ x Ti2O4 Electrode Particles." The Journal of Physical Chemistry C 120 (2016): 27871-27881.
"Phase stability and electronic structure of tin sulfide compounds for Li-ion batteries." Journal of Physical Chemistry C (2019).
"Ordering and Structural Transformations in Layered KxCrO2 for K-Ion Batteries." Chemistry of Materials 32, no. 15 (2020).
"NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family." Physical Review Materials 3 (2019).
"Understanding intercalation compounds for sodium-ion batteries and beyond." Philosophical Transactions of the Royal Society A 377, no. 2152 (2019).
"Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode." ACS Energy Letters 3 (2018).
"Structural order-disorder transitions and phonon conductivity of partially filled skutterudites." Physical review letters 105 (2010): 265901.
"Phenomenology of chiral Dzyaloshinskii-Moriya interactions in strained materials." Physical Review B 98 (2018).
"Delocalized metal-oxygen pi-redox is the origin of anomalous nonhysteretic capacity in Li-ion and Na-ion cathode materials." Journal of the American Chemical Society 143, no. 4 (2021).
"Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles." Physical Review B 101 (2020).
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"Discovering hierarchies among intermetallic crystal structures." Physical Review Materials 4 (2020).
"Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"Distinction between Intrinsic and X-ray-Induced Oxidized Oxygen States in Li-Rich 3d Layered Oxides and LiAlO2." Journal of Physical Chemistry C 123, no. 21 (2019).
"Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"A Joint Theoretical and Experimental Study of Phase Equilibria and Evolution in Pt-Doped Calcium Titanate under Redox Conditions." Chemistry of Materials 27 (2015): 18-28.
"Ionic conduction in cubic Na3TiP3O9N, a secondary Na-ion battery cathode with extremely low volume change." Chemistry of Materials 26 (2014): 3295-3305.
"Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
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