Andrew M. Rappe

Personal Home Page

http://www.chem.upenn.edu/chem/research/faculty.php?browse=R

Articles in Scholarly Journals [Incomplete List]

  1. BaCe1-xPdxO3-d (0 = x = 0.1): Redox Controlled Ingress and Egress of Palladium in a Perovskite
    Chemistry of Materials, vol. 19, no. 6, pp. 1418–1426, 2007
  2. Nucleation and growth mechanism of ferroelectric domain-wall motion
    Nature, vol. 449, no. 7164, Article ID nature06165, 3 pages, 2007
  3. A Pd-doped perovskite catalyst, BaCe1-xPdxO3-dBaCe1-xPdxO3-d, for CO oxidation
    Journal of Catalysis, vol. 249, no. 2, pp. 349–358, 2007
  4. First principles calculations, crystal chemistry and properties of ferroelectric perovskites
    Phase Transitions, vol. 80, no. 4, pp. 351–368, 2007
  5. Nonmonotonic T_{C} Trends in Bi-Based Ferroelectric Perovskite Solid Solutions
    Physical Review Letters, vol. 98, no. 3, 2007
  6. Structure and Polarization in the High T_{c} Ferroelectric Bi(Zn,Ti)O_{3}-PbTiO_{3} Solid Solutions
    Physical Review Letters, vol. 98, no. 10, 2007
  7. Polarization Effects on the Surface Chemistry of PbTiO_{3}-Supported Pt Films
    Physical Review Letters, vol. 98, no. 16, 2007
  8. Effect of symmetry lowering on the dielectric response of BaZrO_{3}
    Physical Review B, vol. 73, no. 18, 2006
  9. Short-circuit boundary conditions in ferroelectric PbTiO_{3} thin films
    Physical Review B, vol. 74, no. 5, 2006
  10. Stabilization of Monodomain Polarization in Ultrathin PbTiO_{3} Films
    Physical Review Letters, vol. 96, no. 12, 2006
  11. The Journal of Physical Chemistry B, vol. 110, no. 8, pp. 3816–3822, 2006
  12. Nano Letters, vol. 6, no. 4, pp. 735–739, 2006
  13. Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations
    Journal of Applied Physics, vol. 98, no. 9, p. 094111, 2005
  14. Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities
    The Journal of Chemical Physics, vol. 122, no. 24, p. 244103, 2005
  15. Development of a bond-valence molecular-dynamics model for complex oxides
    Physical Review B, vol. 71, no. 5, 2005
  16. Ferroelectricity in ultrathin perovskite films
    Physical Review B, vol. 72, no. 2, 2005
  17. Supported metal electronic structure: Implications for molecular adsorption
    Physical Review B, vol. 72, no. 8, 2005
  18. Oxide chemistry and local structure of PbZr_{x}Ti_{1-x}O_{3} studied by density-functional theory supercell calculations
    Physical Review B, vol. 69, no. 14, 2004
  19. Correlations between the structure and dielectric properties of Pb(Sc_{2/3}W_{1/3})O_{3}–Pb(Ti/Zr)O_{3} relaxors
    Physical Review B, vol. 69, no. 21, 2004
  20. Local structure and macroscopic properties in PbMg_{1/3}Nb_{2/3}O_{3}-PbTiO_{3} and PbZn_{1/3}Nb_{2/3}O_{3}-PbTiO_{3} solid solutions
    Physical Review B, vol. 70, no. 22, 2004
  21. First-principles extrapolation method for accurate CO adsorption energies on metal surfaces
    Physical Review B, vol. 69, no. 16, 2004
  22. Coadsorption of methyl radicals and oxygen on Rh(111)
    Surface Science, vol. 549, no. 3, pp. 265–272, 2004
  23. Silver solid solution piezoelectrics
    Applied Physics Letters, vol. 85, no. 10, p. 1760, 2004
  24. Computing accurate forces in quantum Monte Carlo using Pulay’s corrections and energy minimization
    The Journal of Chemical Physics, vol. 118, no. 16, p. 7193, 2003
  25. Vacancies below the (111) surface of Pd
    Physical Review B, vol. 67, no. 8, 2003
  26. CO on Pt(111) puzzle: A possible solution
    The Journal of Chemical Physics, vol. 117, no. 5, p. 2264, 2002
  27. Structure and energetics of alkanethiol adsorption on the Au(111) surface
    The Journal of Chemical Physics, vol. 117, no. 2, p. 825, 2002
  28. Geometric formulation of quantum stress fields
    Physical Review B, vol. 65, no. 22, 2002
  29. Relationship between local structure and phase transitions of a disordered solid solution
    Nature, vol. 419, no. 6910n, Article ID nature01115, 2 pages, 2002
  30. The Journal of Physical Chemistry B, vol. 105, no. 32, pp. 7739–7747, 2001
  31. First principles study of carbon monoxide adsorption on zirconia-supported copper
    Surface Science, vol. 495, no. 1-2, pp. 44–50, 2001
  32. n-alkyl thiol head-group interactions with the Au(111) surface
    Physical Review B, vol. 63, no. 8, 2001
  33. Controlling adsorbate vibrational lifetimes using superlattices
    Physical Review B, vol. 63, no. 8, 2001
  34. Quantitative criteria for transferable pseudopotentials in density functional theory
    Physical Review B, vol. 63, no. 20, 2001
  35. Transferable relativistic Dirac-Slater pseudopotentials
    Physical Review B, vol. 62, no. 4, pp. 2311–2314, 2000
  36. Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr_{1-x}Ti_{x})O_{3}
    Physical Review B, vol. 62, no. 2, pp. R743–R746, 2000
  37. Adsorbate aggregation and relaxation of low-frequency vibrations
    The Journal of Chemical Physics, vol. 113, no. 22, p. 10265, 2000
  38. Investigation of chemisorbed molecular states for oxygen on rhodium (111)
    The Journal of Chemical Physics, vol. 113, no. 10, p. 4388, 2000
  39. Application of a new virtual crystal approach for the study of disordered perovskites
    Journal of Physics and Chemistry of Solids, vol. 61, no. 2, pp. 315–320, 2000
  40. Optimization of quantum Monte Carlo wave functions using analytical energy derivatives
    The Journal of Chemical Physics, vol. 112, no. 6, p. 2650, 2000
  41. Structural and vibrational properties of carbon monoxide adlayers on the copper (001) surface
    The Journal of Chemical Physics, vol. 110, no. 9, p. 4619, 1999
  42. Accurate and efficient determination of chemisorption energies using pseudopotentials
    Surface Science, vol. 427-428, no. 1-3, pp. 11–14, 1999
  43. Designed nonlocal pseudopotentials for enhanced transferability
    Physical Review B, vol. 59, no. 19, pp. 12471–12478, 1999
  44. Collective Motion and Structural Order in Adsorbate Vibrational Dynamics
    Physical Review Letters, vol. 81, no. 26, pp. 5940–5943, 1998
  45. Continuum elastic theory of adsorbate vibrational relaxation
    The Journal of Chemical Physics, vol. 108, no. 3, p. 1157, 1998
  46. Theoretical examination of stress fields in Pb(Zr0.5Ti0.5)O3
    Ferroelectrics, vol. 206, pp. 31–46, 1998
  47. Structure and vibrations of the vicinal copper (211) surface
    Physical Review B, vol. 57, no. 16, pp. 10062–10068, 1998
  48. Efficient scaling of calculations involving separable nonlocal potentials
    Physical Review B, vol. 58, no. 7, pp. 3482–3485, 1998
  49. Variational Monte Carlo calculation of the spin gap in the ?=1 quantum Hall liquid
    Physical Review B, vol. 56, no. 8, pp. 4760–4771, 1997
  50. Reciprocity theorems and pseudoelectric fields for ab initio force calculations
    Physical Review B, vol. 55, no. 23, pp. 15356–15359, 1997
  51. Substrate-Adsorbate Coupling in CO-Adsorbed Copper
    Physical Review Letters, vol. 77, no. 26, pp. 5241–5244, 1996
  52. Measurement of photonic band structure in a two-dimensional periodic dielectric array
    Physical Review Letters, vol. 68, no. 13, pp. 2023–2026, 1992
  53. Journal of the American Chemical Society, vol. 114, no. 16, pp. 6466–6469, 1992
  54. 3-dimensional photonic band structure
    Optical and Quantum Electronics, vol. 24, no. 2, pp. S273–S283, 1992
  55. Donor and acceptor modes in photonic band structure
    Physical Review Letters, vol. 67, no. 24, pp. 3380–3383, 1991