Publications
First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"First-principles study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge." Journal of Materials Chemistry A (2019).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"High-temperature stability of δ′-ZrO." Calphad 51 (2015): 292-298.
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"Impurity-induced van der Waals transition during decohesion." Physical Review B 67 (2003): 060101.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics." Physical Review Materials 4 (2020).
"Ionic conduction in cubic Na3TiP3O9N, a secondary Na-ion battery cathode with extremely low volume change." Chemistry of Materials 26 (2014): 3295-3305.
"Jahn-Teller mediated ordering in layered Li x M O 2 compounds." Physical Review B 63 (2001): 144107.
"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.
"Kinetics of anatase electrodes: the role of ordering, anisotropy, and shape memory effects." Chemistry of Materials 24 (2012): 2894-2898.
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"Layered-to-Spinel Phase Transition in Li x MnO2." Electrochemical and Solid-State Letters 4 (2001): A78-A81.
"Li conductivity in Li x MPO 4 (M= Mn, Fe, Co, Ni) olivine materials." Electrochemical and solid-state letters 7 (2004): A30-A32.
"Li intercalation mechanisms in CaTi 5 O 11, a bronze-B derived compound." Physical Chemistry Chemical Physics 18 (2016): 32042-32049.
"Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
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