Publications
] "NEXT Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25." Chemistry of Materials 32 (2020).
"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).
"Rechargeable Alkali-Ion Battery Materials: Theory and Computation." Chemical Reviews 120, no. 14 (2020).
"Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys." Computer Methods in Applied Mechanics and Engineering 371 (2020).
"Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo4Se8." Physical Review Materials 4 (2020).
"Understanding the interactions between interstitial and substitutional solutes in refractory alloys: The case of Ti-Al-O." Acta Materialia 191 (2020).
"Distinction between Intrinsic and X-ray-Induced Oxidized Oxygen States in Li-Rich 3d Layered Oxides and LiAlO2." Journal of Physical Chemistry C 123, no. 21 (2019).
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge." Journal of Materials Chemistry A (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).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials." Nature Energy (2019).
"Modeling magnetic evoluton and exchange hardening in disordered magnets: The example of Mn1-xFexRu2Sn Heusler alloys." Physical Review Materials 3 (2019).
"NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family." Physical Review Materials 3 (2019).
"Phase stability and electronic structure of tin sulfide compounds for Li-ion batteries." Journal of Physical Chemistry C (2019).
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
"Role of short- and long-range ordering on diffusion in Ni-Al alloys." Physical Review Materials 3 (2019).
"Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys." Acta Materialia 166 (2019).
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Understanding intercalation compounds for sodium-ion batteries and beyond." Philosophical Transactions of the Royal Society A 377, no. 2152 (2019).
"Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode." ACS Energy Letters 3 (2018).
"Connecting the Simpler Structures to Topologically Close-Packed Phases." Physical Review Letters 121 (2018).