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  1. M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, ``Field triage for on-scene helicopter transport", J. Trauma 26, 963-969 (1986). PDF
  2. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, ``Optimized pseudopotentials", Phys. Rev. B Rapid Comm. 41, 1227-1230 (1990). Erratum Phys. Rev. B 44, 13175 (1991). PDF
  3. J. D. Joannopoulos, P. A. Bash, and A. M. Rappe, ``Modern iterative minimization techniques for quantum chemistry", Chemical Design Automation News 6, 1 (1991). PDF
  4. A. M. Rappe and J. D. Joannopoulos, ``The design of convergent and transferable pseudopotentials", Computer Simulation in Materials Science (Kluwer, the Netherlands, 1991), pp. 409-422. PDF
  5. R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``Electromagnetic Bloch waves at the surface of a photonic crystal", Phys. Rev. B Rapid Comm. 44, 10961-10964 (1991). PDF
  6. R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``Photonic bound states in periodic dielectric materials", Phys. Rev. B Rapid Comm. 44, 13772-13774 (1991). PDF
  7. E. Yablonovitch, T. J. Gmitter, R. D. Meade, A. M. Rappe, K. D. Brommer, & J. D. Joannopoulos, ``Donor and acceptor modes in photonic band structures", Phys. Rev. Lett. 67, 3380-3383 (1991). PDF
  8. E. Yablonovitch, T. J. Gmitter, K. M. Leung, R. D. Meade, A. M. Rappe, K. D. Brommer, and J. D. Joannopoulos, ``Three-dimensional photonic band structure", Optics and Quantum Electronics, 24, S273-283 (1992). PDF
  9. W. M. Robertson, G. Arjavalingam, R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``Measurement of Photonic Band Structure in a two-dimensional periodic dielectric array", Phys. Rev. Lett. 68, 2023-2026 (1992). PDF
  10. W. M. Robertson, G. Arjavalingam, R. D. Meade, A. M. Rappe, K. D. Brommer, and J. D. Joannopoulos, ``Exploration of photonic band structure in ordered dielectric arrays using picosecond transient spectroscopy'', Tech. Digest Series 13, 148 (1992). PDF
  11. W. M. Robertson, G. Arjavalingam, R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``Determination of photonic band gaps and dispersion in two-dimensional dielectric arrays with ultrafast electromagnetic transients'', in Springer Series in Chemical Physics Ultrafast Phenomena VIII, (Springer-Verlag, Berlin, 1992), p. 513. PDF
  12. R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``The existence of a photonic band gap in two dimensions", Appl. Phys. Lett. 61, 495-497 (1992). PDF
  13. A. M. Rappe, J. D. Joannopoulos, and P. A. Bash, ``A test of the utility of plane waves for the study of molecules from first principles", J. Am. Chem. Soc. 114, 6466-6469 (1992). PDF
  14. A. M. Rappe, A. dal Pino Jr. M. Needels and J. D. Joannopoulos, ``Mixed-basis pseudopotential method applied to iterative diagonalization techniques", Phys. Rev. B 46, 7353-7357 (1992). PDF
  15. M. Needels, A. M. Rappe, P. D. Bristowe, and J. D. Joannopoulos, ``Ab initio study of a grain boundary in gold", Phys. Rev. B 46, 9768-9771 (1992). PDF
  16. A. dal Pino Jr. A. M. Rappe, and J. D. Joannopoulos, ``Ab initio investigation of carbon-related defects in silicon", Phys. Rev. B 47, 12554-12557 (1993). PDF
  17. W. M. Robertson, G. Arjavalingam, R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``Observation of surface photons on periodic dielectric arrays", Optics Letters 18, 528-530 (1993). PDF
  18. W. M. Robertson, G. Arjavalingam, R. D. Meade, K. D. Brommer, A. M. Rappe, and J. D. Joannopoulos, ``Measurement of the photon dispersion relation in two-dimensional ordered dielectric arrays'', J. Opt. Soc. Am. B 10, 322-327 (1993). PDF
  19. R. D. Meade, A. M. Rappe, K. D. Brommer, and J. D. Joannopoulos, ``The nature of the photonic band gap-some insights from a field analysis'', J. Opt. Soc. Am. B 10, 328-332 (1993). PDF
  20. R. D. Meade, A. M. Rappe, K. D. Brommer, J. D. Joannopoulos, and O. L. Alerhand, ``Accurate theoretical analysis of photonic band-gap materials'', Phys. Rev. B 48, 8434-8437 (1993). PDF
  21. T. Sasaki, A. M. Rappe, and S. G. Louie, ``Application of the soft-core type pseudopotential to magnetic systems'', Sci. Rep. RITU A39, 37-8 (1993). PDF
  22. B. Králik, A. M. Rappe, and S. G. Louie, ``Correlated wavefunction Monte Carlo studies of excitations in quantum Hall liquids'', Proceedings of the 22nd International Conference on the Physics of Semiconductors 2 999-1002 (1995). PDF
  23. B. Králik, A. M. Rappe, and S. G. Louie, ``Theory of the spin-flip excitations in the $\nu=1$ quantum Hall liquid'', Phys. Rev. B Rapid Comm. 52, 11626-11629 (1995). PDF
  24. T. Sasaki, A. M. Rappe, and S. G. Louie, ``Ab initio optimized pseudopotential calculations of magnetic systems'', Phys. Rev. B 52, 12760-5 (1995). PDF
  25. B. Králik, A. M. Rappe, and S. G. Louie, ``Variational Monte Carlo calculation of the spin gap in the $\nu=1$ quantum Hall liquid'', Phys. Rev. B 56, 4760-4771 (1997). PDF
  26. S. P. Lewis and A. M. Rappe, ``Quantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper'', Proc. SPIE 2547, 227-239 (1995). PDF
  27. S. P. Lewis and A. M. Rappe, ``Substrate-adsorbate coupling in CO-adsorbed copper'', Phys. Rev. Lett. 77, 5241-5244 (1996). PDF
  28. S. P. Lewis and A. M. Rappe, ``Bonding and vibrational properties of CO-adsorbed copper'', Symposium Mater. Res. Soc. 391-399 (1996). PDF
  29. C. Wei, S. P. Lewis, E. J. Mele, and A. M. Rappe, ``Reciprocity theorems and pseudoelectric fields for ab initio force calculations'', Phys. Rev. B 55, 15356-15359 (1997). PDF
  30. N. J. Ramer, E. J. Mele, and A. M. Rappe, ``Theoretical examination of stress fields in Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_3$'', Ferroelectrics 206-207, 31-46 (1998). PDF
  31. S. P. Lewis, M. V. Pykhtin, E. J. Mele, and A. M. Rappe, ``Continuum elastic theory of adsorbate vibrational relaxation'', J. Chem. Phys. 108, 1157-1161 (1998). PDF
  32. C. Y. Wei, S. P. Lewis, E. J. Mele, and A. M. Rappe, ``Structure and vibrations of the vicinal copper (211) surface'', Phys. Rev. B 57, 10062-10068 (1998). PDF
  33. S. P. Lewis, C. Wei, E. J. Mele, and A. M. Rappe, ``Efficient scaling of calculations involving separable nonlocal pseudopotentials'', Phys. Rev. B 58, 3482-3485 (1998). PDF
  34. E. J. Walter, S. P. Lewis, and A. M. Rappe, ``Internally consistent predictions of surface structural relaxations'', Laser Techniques for Surface Science III, Proc. SPIE 3272, 196-200 (1998). PDF
  35. N. J. Ramer, S. P. Lewis, E. J. Mele, and A. M. Rappe, ``Stress-Induced Phase Transition in PbZr $_{\frac{1}{2}}$Ti $_{\frac{1}{2}}$O$_3$'', AIP Conf. Proc. 436, 156-164 (1998). PDF
  36. M. V. Pykhtin, S. P. Lewis, E. J. Mele, and A. M. Rappe, ``Collective motion and structural order in adsorbate vibrational dynamics'', Phys. Rev. Lett. 81, 5940-5943 (1998). PDF
  37. S. P. Lewis and A. M. Rappe, ``Structural and vibrational properties of carbon monoxide adlayers on the copper (001) surface'', J. Chem. Phys. 110, 4619-4633 (1999). PDF
  38. N. J. Ramer and A. M. Rappe, ``Designed Nonlocal Pseudopotentials for Enhanced Transferability'', Phys. Rev. B 59, 12471-12478 (1999). PDF
  39. E. J. Walter and A. M. Rappe, ``Accurate and efficient determination of chemisorption energies using pseudopotentials,'' Surf. Sci. 427-428, 11-14 (1999). PDF
  40. N. J. Ramer and A. M. Rappe, ``Application of a new virtual crystal approach for the study of disordered perovskites'', J. Phys. Chem. Solids 61, 315-320 (2000). PDF
  41. X. Lin, H. K. Zhang and A. M. Rappe, ``Optimization of quantum Monte Carlo wave functions using analytical energy derivatives'', J. Chem. Phys. 112, 2650-2654 (2000). PDF
  42. N. J. Ramer and A. M. Rappe, ``Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr$_{1-x}$Ti$_x$)O$_3$'', Phys. Rev. B Rapid Comm. 62, 743-746 (2000). PDF
  43. I. Grinberg, N. J. Ramer, and A. M. Rappe, ``Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  44. E. J. Walter, S. P. Lewis, and A. M. Rappe, ``Investigation of chemisorbed molecular states for oxygen on rhodium (111)'', J. Chem. Phys. 113, 4388-4391 (2000). PDF
  45. M. V. Pykhtin, S. P. Lewis, and A. M. Rappe, ``Adsorbate aggregation and relaxation of low-frequency vibrations'', J. Chem. Phys. 113, 10265-10271 (2000). PDF
  46. N. J. Ramer and A. M. Rappe, ``Determination of ferroelectric compositional phase transition using novel virtual crystal approach'', AIP Conf. Proc. 535, 95-101 (2000). PDF
  47. S. P. Lewis and A. M. Rappe, ``Controlling adsorbate vibrational lifetimes using superlattices'', Phys. Rev. B 63 085402 (1-5) (2001). PDF
  48. Y. Yourdshahyan, H. K. Zhang, and A. M. Rappe, ``$n$-Alkyl thiol group interactions with the Au (111) surface'', Phys. Rev. B Rapid Comm. 081405 (1-4) (2001). PDF
  49. C. L. Rogers and A. M. Rappe, ``Unique quantum stress fields'', AIP Conf. Proc. 582, 91-96 (2001). PDF
  50. C. L. Rogers and A. M. Rappe, ``Geometric theory of stress fields for quantum systems at finite temperature'', Springer Proc. Phys. 89, 209-216 (2001). PDF
  51. E. J. Walter, S. P. Lewis, and A. M. Rappe, ``First-principles study of carbon monoxide adsorption on zirconia-supported copper'', Surf. Sci. 495, 44-50 (2001). PDF
  52. X. Lin, N. J. Ramer, A. M. Rappe, K. Hass, W. F. Schneider, and B. L. Trout, ``Effect of Particle Size on the Adsorption of O and S Atoms on Pt: a Density Functional Study'', J. Phys. Chem. B 105, 7739-7747 (2001). PDF
  53. I. Grinberg, N. J. Ramer, and A. M. Rappe, ``Accurate construction of transition metal pseudopotentials for oxides'', AIP Conf. Proc. 582, 211-217 (2001). PDF
  54. I. Grinberg, N. J. Ramer, and A. M. Rappe, ``Quantitative criteria for transferable pseudopotentials in density functional theory'', Phys. Rev. B 63, 201102 (1-4) (2001). PDF
  55. C. L. Rogers and A. M. Rappe, ``Geometric formulation of quantum stress fields'', Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  56. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, ``CO on Pt(111) puzzle: A possible solution'', J. Chem. Phys. 117, 2264-2270 (2002). PDF
  57. I. Grinberg, V. R. Cooper, and A. M. Rappe, ``Relationship between local structure and phase transitions of a disordered solid solution'', Nature 419, 909-911 (2002). PDF
  58. Y. Yourdshahyan and A. M. Rappe, ``Structure and energetics of alkanethiol adsorption on the Au(111) surface'', J. Chem. Phys. 117, 825-33 (2002). PDF
  59. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, ``Local Structure of PZT'', AIP Conf. Proc. 626, 26-35 (2002). PDF
  60. R. P. Kauffman and A. M. Rappe, ``Vacancies below the (111) surface of Pd'', Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  61. M. Casalegno, M. Mella, and A. M. Rappe, ``Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization'', J. Chem. Phys. 118, 7193-7201 (2003). PDF
  62. P. Juhás, W. Dmowski, I. Grinberg, T. Egami, A. M. Rappe, and P. K. Davies, ``Local Structure--Dielectric Properties Relations in the Pb(Sc$_{2/3}$W$_{1/3}$)O$_3$--Pb(Ti/Zr)O$_3$ Relaxors'', AIP Conf. Proc. 677 108-18 (2003). PDF
  63. I. Grinberg and A. M. Rappe, ``Ab initio study of silver niobate'', AIP Conf. Proc. 677, 130-8 (2003). PDF
  64. V. R. Cooper, I. Grinberg, and A. M. Rappe, ``Extending first principles modeling with crystal chemistry: a bond-valence based classical potential'', AIP Conf. Proc. 677 220-30 (2003). PDF
  65. Y. Yourdshahyan, R. P. Kauffman, I. Grinberg, N. Sai, V. R. Cooper, S. E. Mason, and A. M. Rappe, ``Relating fundamental chemistry and smart materials with DFT calculations'', IEEE Transactions pp. 20-35 (2003). PDF
  66. E. J. Walter and A. M. Rappe, ``Coadsorption of methyl radicals and oxygen on Rh (111)'', Surf. Sci. 549, 265-72 (2004). PDF
  67. S. E. Mason, I. Grinberg, and A. M. Rappe, `` First-principles extrapolation method for accurate CO adsorption energies on metal surfaces'', Phys. Rev. B Rapid Comm. 69, 161401R (1-4) (2004). PDF
  68. Y. Yourdshahyan, V. R. Cooper, A. M. Kolpak, and A. M. Rappe, ``Catalytic behavior at the nanoscale: CO adsorption on Al$_2$O$_3$-supported Pt clusters'', Proc. SPIE 5223, 223-31 (2004). PDF
  69. I. Grinberg, V. R. Cooper, and A. M. Rappe, ``Oxide chemistry and local structure of PbZr$_x$Ti$_{1-x}$O$_3$ studied by density-functional theory supercell calculations'', Phys. Rev. B 69, 144118 (1-17) (2004). PDF
  70. I. Grinberg and A. M. Rappe, ``Silver solid solution piezoelectrics'', Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  71. P. Juhás, I. Grinberg, A. M. Rappe, W. Dmowski, T. Egami, and P. K. Davies, ``Correlations between the structure and dielectric properties of Pb(Sc$_\frac{2}{3}$W$_\frac{1}{3})$O$_3$-Pb(Ti/Zr)O$_3$ relaxors'', Phys. Rev. B 69, 214101 (1-13) (2004). PDF
  72. I. Grinberg and A. M. Rappe, ``Local structure and macroscopic properties in PMN-PT (PbMg$_{1/3}$Nb$_{2/3}$O$_3$-PbTiO$_3$) and PZN-PT (PbZn$_{1/3}$Nb$_{2/3}$O$_3$-PbTiO$_3$) solid solutions'', Phys. Rev. B Rapid Comm. 70, 220101 (1-4) (2004). PDF
  73. S. B. Ziegeler, V. R. Cooper, and A. M. Rappe, ``Visualization Value: Understanding Smart Materials From First Principles'', NAVO MSRC Navigator, Naval Oceanographic Office Major Shared Resource Center, Fall issue 9-13 (2004). PDF
  74. I. Grinberg, V. R. Cooper, Y.-H. Shin, A. M. Rappe, T. J. Baring, and S. B. Cable, ``Accelerated Modeling and New Ferroelectric Materials for Naval SONAR'', IEEE Transactions pp. 27-33 (2004). PDF
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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 (9), Art. No. 094111 (2005). PDF
  81. Y.-H. Shin, I. Grinberg, I. W. Chen and A. M. Rappe, ``Kinetics of polarization switching in ferroelectrics'', abstracts of papers of the American Chemical Society 230: U2812-U2813 90-PHYS AUG 28 (2005).
  82. J. E. Spanier, A. M. Grinberg, J. J. Urban, A. M. Rappe and H. park, ``Adsorbate-induced ferroelectricity and finite-size scaling in perovskite nanostructures'', abstracts of papers of the American Chemical Society 230: U2797-U2797 56-PHYS AUG 28 (2005).
  83. A. M. Kolpak and I. Grinberg and A. M. Rappe, ``Using surface chemistry to modify the ferroelectric properties of thin perovskite films'', abstracts of papers of the American Chemical Society 230: U2795-U2795 53-PHYS AUG 28 (2005).
  84. S. E. Mason, I. Grinberg and A. M. Rappe, ``Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces'', J. Phys. Chem. B 110 (8), 3816-3822 (2006). PDF
  85. D. D. Fong, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, P. H. Fuoss, G. B. Stephenson, C. Thompson, D. M. Kim, K. J. Choi, C. B. Eom, I. Grinberg, and A. M. Rappe, ``Stabilization of monodomain polarization in ultrathin PbTiO3 films'', Phys. Rev. Lett. 96 (12), Art. No. 127601 (2006). PDF
  86. J. E. Spanier, A. M. Kolpak, J. J. Urban, I. Grinberg, O. Y. Lian, O. Y. Lian, W. S. Yun, A. M. Rappe and H. Park ``Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires'', Nano Lett. 6 (4), 735-739 (2006). PDF
  87. J. W. Bennett, I. Grinberg and A. M. Rappe, ``Effect of symmetry lowering on the dielectric response of BaZrO3'', Phys. Rev. B 73 (18), Art. No. 180102 (2006). PDF

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Andrew M. Rappe 2005-09-15