Publications
Thermodynamic and Kinetic Properties of the Lithium–Silver System." Chemistry of Materials (2024): null.
"Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"Ti-and Zr-based metal-air batteries." Journal of Power Sources 242 (2013): 400-404.
"Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Vacancy mediated substitutional diffusion in binary crystalline solids." Progress in Materials Science 55 (2010): 61-105.
"Effect of surface energies and nano-particle size distribution on open circuit voltage of Li-electrodes." Electrochemistry Communications 11 (2009): 881-884.
"The Role of Coherency Strains on Phase Stability in Li x FePO4: Needle Crystallites Minimize Coherency Strain and Overpotential." Journal of the Electrochemical Society 156 (2009): A949-A957.
"Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.
"Phase stability of nickel hydroxides and oxyhydroxides." Journal of The Electrochemical Society 153 (2006): A210-A215.
"First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
"Vacancies in ordered and disordered binary alloys treated with the cluster expansion." Physical Review B 71 (2005): 054102.
"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.
"The thermodynamics of decohesion." Acta Materialia 52 (2004): 1223-1235.
"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.
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