All Publications

1995200020052010

    2014

  1. L. Jiang, D. Saldana-Greco, J. T. Schick, and A. M. Rappe, "Enhanced charge ordering transition in doped CaFeO3 through steric templating", Phys. Rev. B 89, 235106 (2014) PDF
  2. F. Wang, I. Grinberg, and A. M. Rappe, "Semiconducting ferroelectric photovoltaics through Zn2+ doping into KNbO3 and polarization rotation", Phys. Rev. B 89, 235105 (2014) PDF
  3. J. T. Schick, L. Jiang, D. Saldana-Greco, and A. M. Rappe, "Coupling betwenn octahedral rotations and local polar displacements in WO3/ReO3 superlattices", Phys. Rev. B 89, 195304 (2014) PDF
  4. E.H. Morales, J. M. P. Martirez, W. A. Saidi, A. M. Rappe, and D. A. Bonnell "Coexisting surface phases and coherent one-dimensional interfaces on BaTiO3(001)", ACSNano 8, 4465 (2014) PDF
  5. F. Wang, I. Grinberg,and A. M. Rappe, "Band gap engineering strategy via polarization rotation in perovskite ferroelectrics", Appl. Phys. Lett. 104, 152903 (2014)PDF
  6. J. Shi, I. Grinberg, X. Wang, and A. M. Rappe, "Atomic sublattice decomposition of piezoelectric response in tetragonal PbTiO3, BaTiO3, and KNbO3", Phys. Rev. B 89, 094105 (2014) PDF
  7. J. Tao, and A. M. Rappe, "Physical adsorption: theory of Van der Waals interactions between particles and clean surfaces", Phys. Rev. Lett. 112, 106101 (2014) PDF
  8. J. A. Steinberg, S. M. Young, S. Zaheer, C. L. Kane, E. J. Mele, A. M. Rappe, "Bulk dirac points in distorted spinels", Phys. Rev. Lett. 112, 036403 (2014) PDF
  9. S. Liu, S. Srinivasan, M. Grady, M. Soroush, and A. M. Rappe, "Backbiting and beta-scission reactions in free-radical polymerization of methyl acrylate", Int. J. Quantum Chem, 114, 345 (2014) PDF
  10. 2013

  11. I. Grinberg, D. V. West, M. Torres, G. Gou, D. M. Stein, L. Wu, G. Chen, E. M. Gallo, A. R. Akbashev, P. K. Davies, J. E. Spanier, and A. M. Rappe, "Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials", Nature 503, 509 (2013) PDF
  12. G. H. Han, J. A. Rodriguez-Manzo, C. Lee, N. J. Kybert, M. B. Lerner, Z. J. Qi, E. N. Dattoli, A. M. Rappe, M. Drndic, and A. T. C. Johnson, "Continuous growth of hexagonal graphene and born nitride in-plane heterostructures by atmospheric pressure chemical vapor deposition", ACS Nano 7, 10129 (2013) PDF
  13. S. Liu, I. Grinberg, and A. M. Rappe, "Exploration of the intrinsic inertial response of ferroelectric domain walls via molecular dynamics simulations", App. Phys. Lett. 103, 232907 (2013) PDF
  14. S. Liu, I. Grinberg, H. Takenaka, and A. M. Rappe, "Reinterpretation of bond-valence model with bond-order formalism: an improved bond-valence-based interatomic potential for PbTiO3", Phys. Rev. B 88, 104102 (2013). PDF
  15. H. Takenaka, I. Grinberg, and A. M. Rappe, "Anisotropic local correlations and dynamics in a relaxor ferroelectric", Phys. Rev. Lett. 110, 147602 (1-5) (2013).PDF
  16. N. Moghadam, S. Liu, S. Srinivasan, M. C. Grady, M. Soroush, and A. M. Rappe, "Computational study of chain transfer to monomer reactions in high-temperature polymerization of alkyl acrylates", J. Phys. Chem. A 117, 2605-18 (2013). PDF
  17. S. Liu, I. Grinberg, and A. M. Rappe, "Development of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations", J. Phys. Cond. Matt. 25, 102202 (1-6) (2013). PDF
  18. L. Kocia, S. M. Young, Y. A. Kholod, M. D. Fayer, M. S. Gordon, and A. M. Rappe, " Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution" Chem. Phys. 422, 175-183 (2013). PDF
  19. S. M. Young, F. Zheng, and A. M. Rappe, "Prediction of a linear spin bulk photovoltaic effect in antiferromagnets", Phys. Rev. Lett. 110, 057201 (1-4) (2013). PDF
  20. S. Zaheer, S. M. Young, D. Cellucci, J. C. Y. Teo, C. L. Kane, E. J. Mele, and A. M. Rappe, "Spin texture on the Fermi surface of tensile-strained HgTe", Phys. Rev. B 87, 045202 (1-7) (2013). PDF
  21. 2012

  22. L. Jiang, M. A. Méndez Polanco, I. Grinberg, S. V. Levchenko, and A. M. Rappe, "Computational Studies of Oxidation States, Polar Ferroelectric Films, and Defects" 2012 DoD HPCMP Contributions to DoD Mission Success, 137-46 (2012). PDF
  23. J. M. P. Martirez, E. H. Morales, W. A. Saidi, D. A. Bonnell, and A. M. Rappe, "Atomic and Electronic Structure of the BaTiO3(001) (√5× √5) R26.6° Surface Reconstruction", Phys. Rev. Lett. 109, 256802 (1-5) (2012). PDF
  24. S. M. Young, F. Zheng, and A. M. Rappe, "First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite", Phys. Rev. Lett. 109, 236601 (1-5) (2012). PDF
  25. S. M. Young and A. M. Rappe, "First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics", Phys. Rev. Lett. 109, 116601 (1-5) (2012). PDF
  26. I. Grinberg, H. Takenaka, Y.-H. Shin, and A. M. Rappe, "Prediction of Dielectric Dispersion for Lead Based Perovskite and Study of Local Dielectric Response in 0.75Pb(Mg1/3Nb2/3)O3-0.25PbTiO3" Journal of Advanced Dielectrics 2, 1241009 (1-6) (2012). PDF
  27. M. A. Méndez Polanco, I. Grinberg, A. M. Kolpak, S. V. Levchenko, C. Pynn, and A. M. Rappe, "Stabilization of highly polarized PbTiO3 nanoscale capacitors due to in-plane symmetry breaking at the interface", Phys. Rev. B 85, 214107 (1-7) (2012). PDF
  28. S. Liu, S. Srinivasan, M. C. Grady, M. Soroush, and A. M. Rappe, "Computational Study of Cyclohexanone-Monomer Co-initiation Mechanism in Thermal Homo-polymerization of Methyl Acrylate and Methyl Methacrylate", J. Phys. Chem. A 116, 5337-48 (2012). PDF
  29. L. Jiang, S. V. Levchenko, and A. M. Rappe, "Rigorous Definition of Oxidation States of Ions in Solids", Phys. Rev. Lett. 108, 166403 (1-5) (2012). PDF Supplementary material PDF
  30. S. M. Young, S. Zaheer, J. C. Y. Teo, C. L. Kane, E. J. Mele, and A. M. Rappe, "Dirac Semimetal in Three Dimensions", Phys. Rev. Lett. 108, 140405 (1-5) (2012). PDF
  31. D. Daranciang, M. J. Highland, H. Wen, S. M. Young, N. C. Brandt, H. Y. Hwang, M. Vattilana, M. Nicoul, F. Quirin, J. Goodfellow, T. Qi, I. Grinberg, D. M. Fritz, M. Cammarata, D. Zhu, H. T. Lemke, D. A. Walko, E. M. Dufresne, Y. Li, J. Larsson, D. A. Reis, K. Sokolowski-Tinten, K. A. Nelson, A. M. Rappe, ¨ P. H. Fuoss, G. B. Stephenson, and A. M. Lindenberg, "Ultrafast photovoltaic response in ferroelectric nanolayers", Phys. Rev. Lett. 108, 087601 (1-6) (2012). PDF
  32. S. Kim, M. Rutenberg-Schoenberg, and A. M. Rappe, "Kinetics of palladium particles on LiNbO3: an origin of the polarization­dependent catalysis", MRS Proceedings 1397, 12-01 (1-7) (2012). PDF
  33. 2011

  34. T. Qi, J. W. Bennett, W. Al-Saidi, I. Grinberg, and A. M. Rappe, "Studies of Perovskite Materials for High Performance Piezoelectrics and Non-Volatile Memory" 2011 DoD HPCMP Users Group Conference, 459-69 (2011). PDF
  35. T. Qi, M. T. Curnan, S. Kim, J. W. Bennett, I. Grinberg, and A. M. Rappe, "First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB'O3 solid solutions", Phys. Rev. B 84, 245206 (1-6) (2011). PDF
  36. Z. Luo, S. Kim, N. Kawamoto, A. M. Rappe, and A. T. C. Johnson, "Growth Mechanism of Hexagonal-Shape Graphene Flakes with Zigzag Edges", ACS Nano 5, 9154-60 (2011). PDF
  37. D. M. Stein, I. Grinberg, A. M. Rappe, and P. K. Davies, "Multiple dielectric transitions in the PbTiO3-Bi(Zn½Ti½)O3-Bi(Mg½Ti½)O3 system", J. Appl. Phys. 110, 074110 (1-6) (2011). PDF
  38. G. Gou, I. Grinberg, A. M. Rappe, and J. M. Rondinelli, "Lattice normal modes and electronic properties of the correlated metal LaNiO3", Phys. Rev. B 84, 144101 (1-13) (2011). PDF
  39. S. M. Young, S. Chowdhury, E. J. Walter, E. J. Mele, C. L. Kane, and A. M. Rappe, "Theoretical investigation of the evolution of the topological phase of Bi2Se3 under mechanical strain", Phys. Rev. B 84, 085106 (1-4) (2011). PDF
  40. S. Kim, M. Rutenberg Schoenberg, and A. M. Rappe, "Polarization Dependence of Palladium Deposition on Ferroelectric Lithium Niobate (0001) Surfaces", Phys. Rev. Lett. 107, 076102 (1-5) (2011). PDF Supplementary material PDF
  41. T. Rier, S. Srinivasan, M. Soroush, G. A. Kalfas, M. C. Grady, and A. M. Rappe, "Macroscopic Mechanistic Modeling and Optimization of a Self-Initiated High-Temperature Polymerization Reactor", IEEE, 3071-6 (2011). PDF
  42. T. Qi, I. Grinberg, and A. M. Rappe, "Band-gap engineering via local environment in complex oxides", Phys. Rev. B 83, 224108 (1-6) (2011). PDF
  43. G. Y. Gou, J. W. Bennett, H. Takenaka, and A. M. Rappe, "Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap", Phys. Rev. B 83, 205115 (1-7) (2011). PDF
  44. J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, "Pb-free ferroelectrics investigated with density functional theory: SnAl½Nb½O3 perovskites", Phys. Rev. B 83, 144112 (1-6) (2011). PDF
  45. S. Srinivasan, M. W. Lee, M. C. Grady, M. Soroush, and A. M. Rappe, "Computational evidence for self-initiation in spontaneous high-temperature polymerization of methyl methacrylate", J. Phys. Chem. A 115, 1125-32 (2011). PDF
  46. 2010

  47. T. Qi, I. Grinberg, J. W. Bennett, Y.-H. Shin, A. M. Rappe, K.-L. Yeh, and K. A. Nelson, "Studies of Perovskite Materials for High-Performance Storage Media, Piezoelectric, and Solar Energy Conversion Devices", 2010 DoD HPCMP Users Group Conference, 249-58 (2010). PDF
  48. J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, "Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1-xCex)O3 solid solutions", Phys. Rev. B 82, 184106 (1-5) (2010). PDF
  49. T. Qi, I. Grinberg, and A. M. Rappe, "Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions", Phys. Rev. B 82, 134113 (1-5) (2010). PDF
  50. W. A. Al-Saidi and A. M. Rappe, "Density functional study of PbTiO3 nanocapacitors with Pt and Au electrodes", Phys. Rev. B 82, 155304 (1-7) (2010). PDF
  51. V. R. Aravind, A. N. Morozovska, S. Bhattacharyya, D. Lee, S. Jesse, I. Grinberg, Y. L. Li, S. Choudhury, P. Wu, K. Seal, A. M. Rappe, S. V. Svechnikov, E. A. Eliseev, S. R. Phillpot, L. Q. Chen, V. Gopalan, and S. V. Kalinin, "Correlated polarization switching in the proximity of a 180° domain wall", Phys. Rev. B 82, 024111 (1-11) (2010). PDF
  52. S. Srinivasan, M. W. Lee, M. C. Grady, M. Soroush, and A. M. Rappe, "Self-Initiation Mechanism in Spontaneous Thermal Polymerization of Ethyl and n-Butyl Acrylate: A Theoretical Study", J. Phys. Chem. A 114, 7975-83 (2010). PDF
  53. 2009

  54. I. Grinberg, Y.-H. Shin, and A. M. Rappe, "Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric", Phys. Rev. Lett. 103, 197601 (1-4) (2009). PDF
  55. X. Wu, E. J. Walter, A. M. Rappe, R. Car, and A. Selloni, "Hybrid density functional calculations of the band gap of GaxIn1-xN", Phys. Rev. B 80, 115201 (1-5) (2009). PDF
  56. S. Srinivasan, M. W. Lee, M. C. Grady, M. Soroush, and A. M. Rappe, "Computational Study of the Self-Initiation Mechanism in Thermal Polymerization of Methyl Acrylate", J. Phys. Chem. A 113, 10787-94 (2009). PDF
  57. T. Qi, Y.-H. Shin, K.-L. Yeh, K. A. Nelson, and A. M. Rappe, "Collective Coherent Control: Synchronization of Polarization in Ferroelectric PbTiO3 by Shaped THz Fields", Phys. Rev. Lett. 102, 247603 (1-4) (2009). PDF
  58. J. W. Bennett, I. Grinberg, and A. M. Rappe, "Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory", Phys. Rev. B 79, 235115 (1-6) (2009). PDF
  59. S. E. Mason, E. A. Sokol, V. R. Cooper, and A. M. Rappe, "Spontaneous Formation of Dipolar Metal Nanoclusters", J. Phys. Chem. A 113, 4134-7 (2009). PDF
  60. T. Qi, I. Grinberg, and A. M. Rappe, "First principles investigation of the highly tetragonal ferroelectric material Bi(Zn1/2Ti1/3O3)", Phys. Rev. B 79, 094114 (1-5) (2009). PDF
  61. R. V. Wang, D. D. Fong, F. Jiang, M. J. Highland, P. H. Fuoss, C. Thompson, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, A. M. Rappe, and G. B. Stephenson, "Reversible chemical switching of a ferroelectric film", Phys. Rev. Lett. 102, 047601 (1-4) (2009). PDF
  62. T. Qi, S. V. Levchenko, J. W. Bennett, I. Grinberg, and A. M. Rappe, "New Prospects for High Performance SONAR, Chemical Sensor, and Communication Device Materials", 2009 DoD HPCMP Users Group Conference, 197-204 (2009). PDF
  63. 2008

  64. J. W. Bennett, I. Grinberg, and A. M. Rappe, "New Highly Polar Semiconductor Ferroelectrics through d8 Cation-O Vacancy Substitution into PbTiO3: A Theoretical Study", J. Am. Chem. Soc. 130, 17409-12 (2008). PDF
  65. A. M. Kolpak, D. Li, R. Shao, A. M. Rappe, and D. A. Bonnell, "Evolution of the structure and thermodynamic stability of the BaTiO3 (001) surface", Phys. Rev. Lett. 101, 036102 (1-4) (2008). PDF Supplementary material PDF
  66. S. V. Levchenko and A. M. Rappe, "Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces", Phys. Rev. Lett.100, 256101 (1-4) (2008). PDF
  67. J. W. Bennett, I. Grinberg, and A. M. Rappe, "Non-monotonic composition dependence of the dielectric response of Ba1-xCaxZrO3", Chem. Mater.20, 5134-8 (2008). PDF Supplementary material PDF
  68. D. Li, M. H. Zhao, J. Garra, A. M. Kolpak, A. M. Rappe, D. A. Bonnell, and J. M. Vohs, "Direct in situ determination of the polarization dependence of physisorption on ferroelectric surfaces," Nat. Mat. 7 473-7 (2008). PDF
  69. Y.-H. Shin, B.-J. Lee, and A. M. Rappe, "Bond-valence model of Ferroelectric PbTiO3", J. Kor. Phys. Soc. 52, 1206-10 (2008). PDF
  70. S. H. Shah, P. D. Bristowe, A. M. Kolpak, and A. M. Rappe, "First principles study of three-component SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices", J. Mater. Sci.43, 3750-60 (2008). PDF
  71. Y.-H. Shin, J.-Y. Son, B.-J. Lee, I. Grinberg, and A. M. Rappe, "Order-disorder character of PbTiO3", J. Phys.: Cond. Matt. 20, 015224 (1-5) (2008). PDF
  72. S. E. Mason, I. Grinberg, and A. M. Rappe, "Orbital-specific Analysis of CO Chemisorption on Transition-Metal Surfaces", J. Phys. Chem. C 112, 1963-6 (2008). PDF
  73. W. A. Al-Saidi, E. J. Walter, and A. M. Rappe, "Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations", Phys. Rev. B 77, 075112 (1-10) (2008). PDF
  74. J. W. Bennett, I. Grinberg, Y.-H. Shin, and A. M. Rappe, "Modeling of materials for naval SONAR, pollution control and nonvolatile memory application", 2008 DoD HPCMP Users Group Conference, 214-20 (2008). PDF
  75. 2007

  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. I. Grinberg and A. M. Rappe, "First principles calculations, crystal chemistry and properties of ferroelectric perovskites", Phase Transitions 80, 351-68 (2007). PDF
  83. 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
  84. 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
  85. 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
  86. 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
  87. 2006

  88. A. M. Kolpak, N. Sai, and A. M. Rappe, "Short-circuit boundary conditions in ferroelectric PbTiO3 thin films", Phys. Rev. B 74, 054112 (1-5) (2006). PDF
  89. J. W. Bennett, I. Grinberg and A. M. Rappe, "Effect of symmetry lowering on the dielectric response of BaZrO3", Phys. Rev. B Rapid Comm.73, 180102 (1-4) (2006). PDF
  90. 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, 127601 (1-4) (2006). PDF
  91. J. E. Spanier, A. M. Kolpak, J. J. Urban, I. Grinberg, L. Ouyang, W. S. Yun, A. M. Rappe and H. Park, "Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires", Nano Lett. 6, 735-9 (2006). PDF
  92. 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, 3816-22 (2006). PDF
  93. A. M. Kolpak, I. Grinberg, S. T. Brown, and A. M. Rappe, "New Ferroelectrics for Naval SONAR and Modeling of Nanoscale Ferroelectric Nonvolatile Memory Materials", Proceedings of the DoD High Performance Computing Modernization Program Users Group Conference, IEEE, pp. 205-11 (2006). PDF
  94. V. R. Cooper, A. M. Kolpak, Y. Yourdshahyan, and A. M. Rappe, "Oxide-supported metal thin-film catalysts: the how and why?", Nanotechnology in catalysis, Vol. 3, B. Zhou, ed., Springer-Verlag New York, pp. 13-21 (2006). PDF
  95. 2005

  96. 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
  97. 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
  98. 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
  99. 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
  100. 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
  101. 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
  102. 2004

  103. I. Grinberg and A. M. Rappe, "Local structure and macroscopic properties in PbMg1/3Nb2/3O3-PbTiO3 and PbZn1/3Nb2/3O3-PbTiO3 solid solutions", Phys. Rev. B Rapid Comm. 70, 220101 (1-4) (2004). PDF
  104. 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
  105. I. Grinberg and A. M. Rappe, "Silver solid solution piezoelectrics", Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  106. 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
  107. P. Juhás, I. Grinberg, A. M. Rappe, W. Dmowski, T. Egami, and P. K. Davies, "Correlations between the structure and dielectric properties of Pb(Sc2/3W1/3)O3-Pb(Ti/Zr)O3 relaxors", Phys. Rev. B 69, 214101 (1-13) (2004). PDF
  108. I. Grinberg, V. R. Cooper, and A. M. Rappe, "Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations", Phys. Rev. B 69, 144118 (1-17) (2004). PDF
  109. 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
  110. Y. Yourdshahyan, V. R. Cooper, A. M. Kolpak, and A. M. Rappe, "Catalytic behavior at the nanoscale: CO adsorption on Al2O3-supported Pt clusters", Proc. SPIE 5223, 223-31 (2004). PDF
  111. E. J. Walter and A. M. Rappe, "Coadsorption of methyl radicals and oxygen on Rh (111)", Surf. Sci. 549, 265-72 (2004). PDF
  112. 2003

  113. 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
  114. R. P. Kauffman and A. M. Rappe, "Vacancies below the (111) surface of Pd'', Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  115. P. Juhás, W. Dmowski, I. Grinberg, T. Egami, A. M. Rappe, and P. K. Davies, "Local Structure--Dielectric Properties Relations in the Pb(Sc2/3W1/3)O3--Pb(Ti/Zr)O3 Relaxors", AIP Conf. Proc. 677 108-18 (2003). PDF
  116. I. Grinberg and A. M. Rappe, "Ab initio study of silver niobate'', AIP Conf. Proc. 677, 130-8 (2003). PDF
  117. 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
  118. 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
  119. 2002

  120. 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
  121. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, "CO on Pt(111) puzzle: A possible solution'', J. Chem. Phys. 117, 2264-2270 (2002). PDF
  122. 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
  123. C. L. Rogers and A. M. Rappe, "Geometric formulation of quantum stress fields'', Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  124. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, "Local Structure of PZT'', AIP Conf. Proc. 626, 26-35 (2002). PDF
  125. 2001

  126. 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
  127. 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
  128. 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
  129. 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
  130. S. P. Lewis and A. M. Rappe, "Controlling adsorbate vibrational lifetimes using superlattices'', Phys. Rev. B 63 085402 (1-5) (2001). PDF
  131. C. L. Rogers and A. M. Rappe, "Unique quantum stress fields'', AIP Conf. Proc. 582, 91-96 (2001). PDF
  132. 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
  133. 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
  134. 2000

  135. 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
  136. 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
  137. I. Grinberg, N. J. Ramer, and A. M. Rappe, "Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  138. N. J. Ramer and A. M. Rappe, "Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr1-xTix)O3", Phys. Rev. B Rapid Comm. 62, 743-746 (2000). PDF
  139. 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
  140. 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
  141. 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
  142. 1999

  143. E. J. Walter and A. M. Rappe, "Accurate and efficient determination of chemisorption energies using pseudopotentials,'' Surf. Sci. 427-428, 11-14 (1999). PDF
  144. N. J. Ramer and A. M. Rappe, "Designed Nonlocal Pseudopotentials for Enhanced Transferability'', Phys. Rev. B 59, 12471-12478 (1999). PDF
  145. 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
  146. 1998

  147. 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
  148. S. P. Lewis, C. Wei, E. J. Mele, and A. M. Rappe, "Efficient scaling of calculations involving separable nonlocal pseudopotentials", Phys. Rev. B 58, 3482-5 (1998). PDF
  149. 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, 10062-8 (1998). PDF
  150. N. J. Ramer, E. J. Mele, and A. M. Rappe, "Theoretical examination of stress fields in Pb(Zr0.5 Ti0.5)O3", Ferroelectrics 206-207, 31-46 (1998). PDF
  151. S. P. Lewis, M. V. Pykhtin, E. J. Mele, and A. M. Rappe, "Continuum elastic theory of adsorbate vibrational relaxation", J. Chem. Phys. 108, 1157-61 (1998). PDF
  152. 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
  153. N. J. Ramer, S. P. Lewis, E. J. Mele, and A. M. Rappe, "Stress-Induced Phase Transition in Pb(Zr½Ti½)O3" AIP Conf. Proc. 436, 156-64 (1998). PDF
  154. 1997

  155. B. Králik, A. M. Rappe, and S. G. Louie, "Variational Monte Carlo calculation of the spin gap in the ν=1 quantum Hall liquid'', Phys. Rev. B 56, 4760-71 (1997). PDF
  156. 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, 15356-9 (1997). PDF
  157. 1996

  158. S. P. Lewis and A. M. Rappe, "Substrate-adsorbate coupling in CO-adsorbed copper", Phys. Rev. Lett. 77, 5241-4 (1996). PDF
  159. S. P. Lewis and A. M. Rappe, "Bonding and vibrational properties of CO-adsorbed copper", Symposium Mater. Res. Soc. 391-399 (1996). PDF
  160. 1995

  161. 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
  162. B. Králik, A. M. Rappe, and S. G. Louie, "Theory of the spin-flip excitations in the ν=1 quantum Hall liquid", Phys. Rev. B Rapid Comm. 52, 11626-9 (1995). PDF
  163. 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
  164. S. P. Lewis and A. M. Rappe, "Quantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper", Proc. SPIE 2547, 227-39 (1995). PDF
  165. 1994 and before

  166. 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
  167. 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, 8434-7 (1993). PDF
  168. 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, 328-32 (1993). PDF
  169. 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, 322-7 (1993). PDF
  170. 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, 528-30 (1993). PDF
  171. A. dal Pino Jr., A. M. Rappe, and J. D. Joannopoulos, "Ab initio investigation of carbon-related defects in silicon", Phys. Rev. B 47, 12554-7 (1993). PDF
  172. 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, 1993), pp. 513-4. PDF
  173. 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, 9768-71 (1992). PDF
  174. 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, 7353-7 (1992). PDF
  175. 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, 6466-9 (1992). PDF
  176. 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, 495-7 (1992). PDF
  177. 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
  178. 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, 2023-6 (1992). PDF
  179. 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, S273-83 (1992). PDF
  180. E. Yablonovitch, T. J. Gmitter, R. D. Meade, A. M. Rappe, K. D. Brommer, and J. D. Joannopoulos, "Donor and acceptor modes in photonic band structures", Phys. Rev. Lett. 67, 3380-3 (1991). PDF
  181. 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, 13772-4 (1991). PDF
  182. 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, 10961-4 (1991). PDF
  183. A. M. Rappe and J. D. Joannopoulos, "The design of convergent and transferable pseudopotentials", Computer Simulation in Materials Science (Kluwer, the Netherlands, 1991), pp. 409-22. PDF
  184. 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
  185. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, "Optimized pseudopotentials", Phys. Rev. B Rapid Comm. 41, 1227-1230 (1990). PDF Erratum Phys. Rev. B 44, 13175 (1991).PDF
  186. M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, "Field triage for on-scene helicopter transport", J. Trauma 26, 963-969 (1986).PDF