Publications
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).
"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.
"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.
"Lithium diffusion in graphitic carbon." The journal of physical chemistry letters 1 (2010): 1176-1180.
"Lithium diffusion in layered Li x CoO2." Electrochemical and Solid-State Letters 3 (2000): 301-304.
"Lithium diffusion mechanisms in layered intercalation compounds." Journal of power sources 97 (2001): 529-531.
"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).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
"Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials." Nature Energy (2019).
"Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles." Physical Review B 101 (2020).
"Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation." Acta Materialia 56 (2008): 4226-4232.
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"Mesoporous TiO 2–B microflowers composed of (1 1 [combining macron] 0) facet-exposed nanosheets for fast reversible lithium-ion storage." Journal of Materials Chemistry A 1 (2013): 12028-12032.
"Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries." Inorganic chemistry 54 (2015): 4394-4402.
"Modeling magnetic evoluton and exchange hardening in disordered magnets: The example of Mn1-xFexRu2Sn Heusler alloys." Physical Review Materials 3 (2019).
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