Journal Covers

achre4_v047i009.inddF. Libisch, C. Huang, and E. A. Carter, “Embedded Correlated Wavefunction Schemes: Theory and Applications,” Acc. Chem. Res., in press (2014). Online Link (doi: 10.1021/ar500086h)


253J. Xia, C. Huang, I. Shin, and E. A. Carter, “Can Orbital-Free Density Functional Theory Simulate Molecules?” J. Chem. Phys., 136, 084102 (2012). PDF Link


237K. A. Marino, B. Hinnemann, and E. A. Carter, “Atomic-scale Insight and Design Principles for Turbine Engine Thermal Barrier Coatings from Theory,” Proc. Natl. Acad. Sci. U.S.A., 108, 5480 (2011). Article Link


218L. Hung and E. A. Carter, “Accurate Simulations of Metals at the Mesoscale: Explicit Treatment of 1 Million Atoms with Quantum Mechanics,” Chem. Phys. Lett., 475, 163 (2009). Online Link (doi: 10.1016/j.cplett.2009.04.059)


188G. Ho, M. T. Ong, K. J. Caspersen, and E. A. Carter, “Energetics and Kinetics of Vacancy Diffusion and Aggregation in Shocked Aluminum via Orbital-Free Density Fuctional Theory,” PhysChemChemPhys, 9, 4951 (2007). Online PDF


187B. Hinnemann and E. A. Carter, “Adsorption of Al, O, Hf, Y, Pt, and S atoms on α-Al2O3(0001),” J. Phys. Chem. C, 111, 7105 (2007). Online PDF


177P. Huang and E. A. Carter, “Local electronic structure around a single Kondo impurity,” Nano Letters, 6, 1146 (2006). Online PDF