Publications
Found 185 results
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Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
"Magnetoentropic mapping and computational modeling of cycloids and skyrmions in the lacunar spinels $\mathrmGaV_4\mathrmS_8$ and $\mathrmGaV_4\mathrmSe_8$." Phys. Rev. Mater. 5 (2021): 054410.
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"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 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.
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"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.
"Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp Ti." Phys. Rev. Mater. 5 (2021): 073604.
"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).
"Inducing skyrmion flop transitions in Co 8 Zn 8 Mn 4 at room temperature." Physical Review Materials 7 (2023): 044401.
"Hysteresis in electrochemical systems." Battery Energy 1 (2022): 20210017.
"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).
"Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys." Chemistry of Materials 36 (2024): 7370-7387.
"Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge." Journal of Materials Chemistry A (2019).
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
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