Density-functional theory

Ha M-A, Larsen RE.  2021.  Multiple Reaction Pathways for the Oxygen Evolution Reaction May Contribute to IrO2 (110)'s High Activity. Journal of The Electrochemical Society. 168:024506.

G. Gautam S, Stechel E.B, Carter E.A.  2020.  A First-Principles-Based Sub-Lattice Formalism for Predicting Off-Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria. Advanced Theory and Simulations. 3(9)

G. Gautam S, Stechel E.B, Carter E.A.  2020.  Exploring Ca–Ce–M–O (M = 3d Transition Metal) Oxide Perovskites for Solar Thermochemical Applications. Chemistry of Materials. 32(23):9964-9982.

Trottier R.M, Bare Z.JL, Millican S.L, Musgrave C.B.  2020.  Predicting Spinel Disorder and Its Effect on Oxygen Transport Kinetics in Hercynite. ACS Applied Materials & Interfaces. 12(21):23831-23843.

Wexler R.B, Gautam G.S, Stechel E.B, Carter E.A.  2021.  Factors Governing Oxygen Vacancy Formation in Oxide Perovskites. Journal of the American Chemical Society. 143(33):13212-13227.

Park J.E, Bare Z.JL, Morelock R.J, Rodriguez M.A, Ambrosini A., Musgrave C.B, McDaniel A.H, Coker E.N.  2021.  Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production. Frontiers in Energy Research. 9

Rashkeev SN, Ginosar DM, Petkovic LM, Farrell HH.  2009.  Catalytic activity of supported metal particles for sulfuric acid decomposition reaction. Catalysis Today. 139(4):291-298.