1. I. Grinberg, M. R. Suchomel, P. K. Davies and A. M. Rappe, "Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations", J. Appl. Phys. 98, 094111 (1-10) (2005). PDF
  2. N. Sai, A. M. Kolpak, and A. M. Rappe, "Ferroelectricity of Ultrathin Perovskite Films", Phys. Rev. B Rapid Comm. 72, 020101(R) (1-4) (2005). PDF
  3. M. W. Lee, M. Mella, and A. M. Rappe, "Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities", J. Chem. Phys. 122, 244103 (1-6) (2005). PDF
  4. Y.-H. Shin, V. R. Cooper, I. Grinberg, and A. M. Rappe, "Development of a bond-valence molecular-dynamics model for complex oxides", Phys. Rev. B 71, 054104 (1-4) (2005). PDF
  5. M.-L. Bocquet, A. M. Rappe, and H.-L. Dai, "A density functional theory study of adsorbate-induced work function change and binding energy: Olefins on Ag(111)", Molecular Physics 103, 883-90 (2005). PDF
  6. V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan, and A. M. Rappe, "Supported metal electronic structure: implications for molecular adsorption", Phys. Rev. B Rapid Comm. 72, 081409(R) (1-4) (2005). Selected for the Virtual Journal of Nanoscale Science and Technology, September 12, 2005 issue. PDF