Publications
Found 47 results
Author [ Title] Type Year Filters: First Letter Of Last Name is B [Clear All Filters]
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.
"Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"CASM—A software package for first-principles based study of multicomponent crystalline solids." Computational Materials Science 217 (2023): 111897.
"Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
"Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3." Journal of the American Chemical Society 138 (2016): 11820-11832.
"Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids." Physical Review B 91 (2015): 224109.
"Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
"Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
"Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"Ferroelectric HfO 2 and the importance of strain." Physical Review Materials 6 (2022): 054403.
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Inducing skyrmion flop transitions in Co 8 Zn 8 Mn 4 at room temperature." Physical Review Materials 7 (2023): 044401.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"Ionic conduction in cubic Na3TiP3O9N, a secondary Na-ion battery cathode with extremely low volume change." Chemistry of Materials 26 (2014): 3295-3305.
"Kinetics of anatase electrodes: the role of ordering, anisotropy, and shape memory effects." Chemistry of Materials 24 (2012): 2894-2898.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"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.
"Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
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