Publications
] "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 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).
"Multielectron, Cation and Anion Redox in Lithium-Rich Iron Sulfide Cathodes." Journal of the American Chemical Society 142, no. 14 (2020).
"Multiphysics Simulations of Lithiation-Induced Stress in Li1+ x Ti2O4 Electrode Particles." The Journal of Physical Chemistry C 120 (2016): 27871-27881.
"MultiShifter: Software to generate structural models of exended two-dimensional defects in 3D and 2D crystals." Computational Materials Science 191 (2021).
"NEXT Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25." Chemistry of Materials 32 (2020).
"Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.
"Nonequilibrium pathways during electrochemical phase transformations in single crystals revealed by dynamic chemical imaging at nanoscale resolution." Advanced Energy Materials 5 (2015).
"Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Order-disorder versus displacive transitions in Jahn-Teller active layered materials." Physical Review Materials 4 (2020).
"Ordering and Structural Transformations in Layered KxCrO2 for K-Ion Batteries." Chemistry of Materials 32, no. 15 (2020).