Publications
Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions." Computer Methods in Applied Mechanics and Engineering 353, no. 15 (2019).
"Lithium diffusion mechanisms in layered intercalation compounds." Journal of power sources 97 (2001): 529-531.
"Lithium diffusion in layered Li x CoO2." Electrochemical and Solid-State Letters 3 (2000): 301-304.
"Lithium diffusion in graphitic carbon." The journal of physical chemistry letters 1 (2010): 1176-1180.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
"Li intercalation mechanisms in CaTi 5 O 11, a bronze-B derived compound." Physical Chemistry Chemical Physics 18 (2016): 32042-32049.
"Li conductivity in Li x MPO 4 (M= Mn, Fe, Co, Ni) olivine materials." Electrochemical and solid-state letters 7 (2004): A30-A32.
"Layered-to-Spinel Phase Transition in Li x MnO2." Electrochemical and Solid-State Letters 4 (2001): A78-A81.
"Kinetics of anatase electrodes: the role of ordering, anisotropy, and shape memory effects." Chemistry of Materials 24 (2012): 2894-2898.
"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.
"Jahn-Teller mediated ordering in layered Li x M O 2 compounds." Physical Review B 63 (2001): 144107.
"Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics." Physical Review Materials 4 (2020).
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"Impurity-induced van der Waals transition during decohesion." Physical Review B 67 (2003): 060101.
"High-temperature stability of δ′-ZrO." Calphad 51 (2015): 292-298.
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"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 study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
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