Publications
Found 37 results
Author Title [ Type
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"Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System." Journal of the American Chemical Society 136 (2014): 16368-16377.
"Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System." Journal of the American Chemical Society 136 (2014): 16368-16377.
"Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode." ACS Energy Letters 3 (2018).
"CASM—A software package for first-principles based study of multicomponent crystalline solids." Computational Materials Science 217 (2023): 111897.
"A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations." Computational Materials Science 128 (2017): 127-139.
"A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations." Computational Materials Science 128 (2017): 127-139.
"Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
"Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes." Journal of Materials Chemistry A 3 (2015): 18928-18943.
"Ferroelastic toughening: Can it solve the mechanics challenges of solid electrolytes?" Current Opinion in Solid State and Materials Science 27 (2023): 101056.
"First-principles insights on phase stability of titanium interstitial alloys." Physical Review Materials 2 (2018).
"First-principles investigation of competing magnetic interactions in (Mn, Fe) Ru 2 Sn Heusler solid solutions." Physical Review B 96 (2017): 165109.
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics." Physical Review Materials 4 (2020).
"Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp Ti." Phys. Rev. Mater. 5 (2021): 073604.
"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.
"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).
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"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).
"The nickel battery positive electrode revisited: stability and structure of the beta-NiOOH phase." Journal of Materials Chemistry A 6 (2018).
"Phase and structural stability in Ni-Al systems from first principles." Physical Review B 94 (2016): 094111.
"Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).
"Pushing the limit of 3 d transition metal-based layered oxides that use both cation and anion redox for energy storage." Nature Reviews Materials 7 (2022): 522-540.
"Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system." Acta Materialia (2018).