Publications
First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"Lithium diffusion mechanisms in layered intercalation compounds." Journal of power sources 97 (2001): 529-531.
"First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
"Impurity-induced van der Waals transition during decohesion." Physical Review B 67 (2003): 060101.
"First-Principles Evidence for Stage Ordering in Li x CoO2." Journal of The Electrochemical Society 145 (1998): 2149-2155.
"Lithium diffusion in layered Li x CoO2." Electrochemical and Solid-State Letters 3 (2000): 301-304.
"Phase transformations and volume changes in spinel LixMn 2 O 4." Solid State Ionics 135 (2000): 21-32.
"Electrochemical properties of spinel Li x CoO 2: A first-principles investigation." Physical Review B 59 (1999): 742.
"First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"Rechargeable Alkali-Ion Battery Materials: Theory and Computation." Chemical Reviews 120, no. 14 (2020).
"Hysteresis in electrochemical systems." Battery Energy 1 (2022): 20210017.
"Ferroelastic toughening: Can it solve the mechanics challenges of solid electrolytes?" Current Opinion in Solid State and Materials Science 27 (2023): 101056.
"Solid electrolytes redefine ion conduction." Science 382 (2023): 513-514.
"Stacking-sequence changes and Na ordering in layered intercalation materials." Chemistry of Materials 28 (2016): 8640-8650.
"Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge." Journal of Materials Chemistry A (2019).
" "The role of surface and interface energy on phase stability of nanosized insertion compounds." Advanced Materials 21 (2009): 2703-2709.
"Thermodynamics of spinel Li x TiO 2 from first principles." Chemical Physics 317 (2005): 130-136.
"Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese." Physical Review Materials 6 (2022): 044402.
"Tracking lithium transport and electrochemical reactions in nanoparticles." Nature communications 3 (2012): 1201.
"Metal–metal bonding as an electrode design principle in the low-strain cluster compound LiScMo3O8." Journal of the American Chemical Society 144 (2022): 5841-5854.
"Electrochemical Control of Magnetism on the Breathing Kagome Network of Li x ScMo3O8." Chemistry of Materials 35 (2023): 4945-4954.
"First-principles investigation of metal-hydride phase stability: The Ti-H system." Physical Review B 76 (2007): 064207.
"The effect of large vacancy concentration on intrinsic and interdiffusion coefficients: A first-principle study of B2-NiAl." Acta Materialia 59 (2011): 1095-1104.
"Atomic transport in ordered compounds mediated by local disorder: Diffusion in B 2-Ni x Al 1- x." Physical Review B 81 (2010): 064303.
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