2007

  1. M. W. Lee, M. Mella, and A. M. Rappe, "Electronic quantum Monte Carlo calculations of energies and atomic forces for diatomic and polyatomic molecules", Advances in Quantum Monte Carlo, J. B. Anderson and S. M. Rothstein, eds. ACS Symposium Series, No. 953, Oxford Univ Press, pp. 69-79 (2007). PDF

  2. I. Grinberg, A. M. Kolpak, Y.-H. Shin, and A. M. Rappe, "Modeling of Materials for Naval SONAR, Pollution Control, and Nonvolatile Memory Applications", Proceedings of the DoD High Performance Computing Modernization Program Users Group Conference, IEEE, pp. 177-84, (2007). PDF

  3. J. Li, U. G. Singh, J. W. Bennett, K. Page, J. Weaver, J.-P. Zhang, T. Proffen, A. M. Rappe, S. Scott, and R. Seshadri, "BaCe1-xPdxO3-δ (0≤x≤ 0.1): Redox controlled ingress and egress of palladium in a perovskite", Chem. Mater. 19, 1418-26 (2007). PDF

  4. I. Grinberg and A. M. Rappe, "Nonmonotonic TC trends in Bi-based ferroelectric perovskite solid solutions", Phys. Rev. Lett.98, 037603 (1-4) (2007). PDF

  5. I. Grinberg, M. R. Suchomel, W. Dmowski, S. E. Mason, H. Wu, P. K. Davies, and A. M. Rappe, "Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions", Phys. Rev. Lett. 98, 107601 (1-4) (2007). PDF

  6. A. M. Kolpak, I. Grinberg, and A. M. Rappe, "Polarization effects on the surface chemistry of PbTiO3-supported Pt films", Phys. Rev. Lett. 98 166101 (1-4) (2007). PDF

  7. I. Grinberg and A. M. Rappe, "First principles calculations, crystal chemistry and properties of ferroelectric perovskites", Phase Transitions 80, 351-68 (2007). PDF

  8. M. W. Lee, S. V. Levchenko, and A. M. Rappe, "Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections", Mol. Phys.105, 2493-7 (2007). PDF

  9. U. G. Singh, J. Li, J. W. Bennett, A. M. Rappe, R. Seshadri, and S. L. Scott, "A Pd-doped perovskite catalyst, BaCe1-xPdxO3-δ for CO Oxidation", J. Catal. 249, 349-58 (2007). PDF

  10. Y.-H. Shin, I. Grinberg, I.-W. Chen, and A. M. Rappe, "Nucleation and growth mechanism of ferroelectric domain-wall motion", Nature 449, 881-6 (2007). PDF Supplementary material PDF

  11. I. Grinberg, P. Juhás, P. K. Davies, and A. M. Rappe, "Relationship between local structure and relaxor behavior in perovskite oxides", Phys. Rev. Lett. 99, 267603 (1-4) (2007). PDF

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