All Publications

1995200020052010

    2016

  1. S. Dastidar, D. A. Egger, L. Z. Tan, S. B. Cromer, A. D. Dillon, S. Liu, L. Kronik, A. M. Rappe, and A. T. Fafarman, "High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide", Nano. Lett. ASAP (2016) PDF
  2. B. J. Wieder, Y. Kim, A. M. Rappe and C. L. Kane, "Double Dirac Semimetals in Three Dimensions", Phys. Rev. Lett. 116, 186402 (2016) PDF
  3. A. L. Krick, C-W Lee, R. J. Sichel-Tissot, A. M. Rappe and S. J. May "Interplay between cation and charge ordering in (La1/3Sr2/3)FeO3", Adv. Electron. Mater. (2016) PDF
  4. S. Liu, F. Zheng, I. Grinberg, and A. M. Rappe, "Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites", J. Phys. Chem. Lett. 7, 1460-1465 (2016) PDF
  5. L. Dong, Y. Kim, D. Er, A. M. Rappe, and V. B. Shenoy, "Two-Dimensional π-Conjugated Covalent-Organic Frameworks as Quantum Anomalous Hall Topological Insulators", Phys. Rev. Lett., 116, 096601 (2016) PDF
  6. Y. Qi, J. Yang, and A. M. Rappe, "Theoretical Modeling of Tribochemical Reaction on Pt and Au Contacts: Mechanical Load and Catalysis", ACS Appl. Mater. Interfaces, 8, 7529-7535 (2016) PDF
  7. D. A. Egger, A. M. Rappe and L. Kronik, "Hybrid Organic-Inorganic Perovskites on the Move", Acc. Chem. Res. p 49, 573-581 (2016) PDF
  8. S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, "Strain-Induced Ferroelectric Topological Insulator", Nano. Lett. 16, 1663-1668 (2016) PDF
  9. F. Wang, S. M. Young, F. Zheng, I. Grinberg, and A. M. Rappe, "Substantial bulk photovoltaic effect enhancement via nanolayering", Nat. Commun. 7:10419 (2016) PDF
  10. J. Tao and A. M. Rappe, "Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability", J. Chem. Phys. 144, 031102 (2016) PDF
  11. M. L. Jablonski, S. Liu, C. Winkler, A. R. Damodaran, I. Grinberg, L. W. Martin, A. M. Rappe, and M. L. Taheri, "Asymmetric response of ferroelastic domain wall motion under applied bias", ACS Appl. Mater. Interfaces 8, 2935-2941 (2016) PDF
  12. M. A. Islam, D. Saldana-Greco, Z. Gu, F. Wang, E. Breckenfeld, Q. Lei, R. Xu, C. J. Hawley, X. X. Xi, L. W. Martin, A. M. Rappe, and J. E. Spanier, "Surface Chemically Switchable Ultraviolet Luminescence from Interfacial Two-Dimensional Electron Gas", Nano. Lett. 16, 681-687 (2016) PDF
  13. 2015

  14. F. Streller, G. E. Wabiszewski, D. B. Durham, F. Yang, J. Yang, Y. Qi, D. J. Srolovitz, A. M. Rappe, and R. W. Carpick, "Novel Materials Solutions and Simulations for Nanoelectromechanical Switches", IEEE Holm Conference on Electrical Contacts (Holm) 363-369 (2015) PDF
  15. S. Kim, O. Sinai, C.-W. Lee, and A. M. Rappe, "Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions", Phys. Rev. B 92, 235431 (2015) PDF
  16. F. Zheng, D. Saldana-Greco, S. Liu, A. M. Rappe, "Material Innovation in Advancing Organometal Halide Perovskite Functionality", J. Phys. Chem. Lett. 6, 4862 (2015) PDF, cover art PDF
  17. S. M. Young, F. Zheng, A. M. Rappe, "First-principles Material Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure", Phys. Rev. Applied 4, 054004 (2015) PDF
  18. T. M. Brenner, D. A. Egger, A. M. Rappe, L. Kronik, G. Hodes, D. Cahen, "Are Mobilities in Hybrid Organic−Inorganic Halide Perovskites Actually “High”?", J. Phys. Chem. Lett. 6, 4754 (2015) PDF
  19. F. Wang, I. Grinberg, L. Jiang, S. M. Young, P. K. Davies, A. M. Rappe, "Materials Design of Visible-Light Ferroelectric Photovoltaics from First Principles", Ferroelectrics 483, 1 (2015) PDF
  20. Y. Qi and A. M. Rappe, "Designing Ferroelectric Field-Effect Transistors Based on the Polarization-Rotation Effect for Low Operating Voltage and Fast Switching", Phys. Rev. Appl. 4, 044014 (2015) PDF
  21. F. Zheng, L. Z. Tan, S. Liu, and A. M. Rappe, "Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3", Nano. Lett., 15, 7794 (2015) PDF
  22. A. Huon, A. C. Lang, D. Saldana-Greco, J. S. Lim, E. J. Moon, A. M. Rappe, M. L. Taheri, and S. J. May, "Electronic transition above room temperature in CaMn7O12 films" Appl. Phys. Lett. 107, 142901 (2015) PDF
  23. N. Z. Koocher, D. Saldana-Greco, F. Wang, S. Liu, and A. M. Rappe, "Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surfaces", J. Phys. Chem. Lett. 6, 4371 (2015) PDF
  24. F. Chen, J. Goodfellow, S. Liu, I. Grinberg, M. C. Hoffmann, A. R. Damodaran, Y. Zhu, P. Zalden, X. Zhang, I. Takeuchi, A. M. Rappe, L. W. Martin, H. Wen, and A. M. Lindenberg, "Ultra-fast Terahertz Gating of the Polarization and Giant Nonlinear Optical Response in BiFeO3 Thin Films", Adv. Mat., 27, 6371 (2015) PDF
  25. I. Azuri, E. Meirzadeh, D. Ehre, S. R. Cohen, A. M. Rappe, M. Lahav, I. Lubomirsky, and L. Kronik, "Unusually Large Young's Moduli of Amino Acid Molecular Crystals", Angew. Chem. Int. Ed., 54, 13566 (2015) PDF
  26. Y. Kim, C. L. Kane, E. J. Mele, and A. M. Rappe, "Layered topological crystalline insulators" Phys. Rev. Lett., 115, 086802 (2015) PDF
  27. J. Tao. S. Liu, F. Zheng, and A. M. Rappe, "Quantum pressure and chemical bonding: Influence of magnetic fields on electron localization", Phys. Rev. B Rapid Comm. 92, 060401 (2015) PDF
  28. J. Berry, T. Buonassisi, D. A. Egger, G. Hodes, L, Kronik, Y-L Loo, I. Lubomirsky, S. R. Marder, Y. Mastai, J. S. Miller, D. B. Mitzi, Y. Paz, A. M. Rappe, I. Riess, B. Rybtchinski, O. Stafsudd, V. Stevanovic, M. F. Toney, D. Zitoun, A. Kahn, D. Ginley, and D. Cahen, "Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges", Adv. Mat. 27, 5102 (2015). PDF
  29. Y. Kim, B. J. Wieder, C. L. Kane, and A. M. Rappe, "Dirac Line Nodes in Inversion-Symmetric Crystals" Phys. Rev. Lett., 115, 036806 (2015) PDF
  30. Y. Qi, J. M. P. Martirez, Wissam A. Saidi, J. J. Urban, W. S. Yun, J. E. Spanier, and A. M. Rappe, "Modified Schottky Emission to Explain Thickness Dependence and Slow Depolarization in BaTiO3 Nanowires" Phys. Rev. B, 91, 245431 (2015) PDF
  31. D. A. Egger, L. Kronik, and A. M. Rappe, "Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites", Angewandte Chemie 54, 12437 (2015) PDF
  32. J. Tao, J. Yang, and A. M. Rappe, "Dynamical Screening of van der Waals Interactions in Nanostructured solids: Sublimation of Fullerenes" J. Chem. Phys. 142, 164302 (2015) PDF
  33. F. Wang , and A. M. Rappe, "First-principles calculation of the bulk photovoltaic effect in KNbO3 and (K,Ba)(Ni,Nb)O3-δ" Phys. Rev. B, 91, 165124 (2015) PDF
  34. J. M. P. Martirez, S. Kim , E. H. Morales B. T. Diroll, M. Cargnello, T. R. Gordon ,C. B. Murray , D. A. Bonnell , and A. M. Rappe, "Synergistic Oxygen Evolving Activity of a TiO2 Rich Reconstructed SrTiO3 (001) Surface" J. Am. Chem. Soc. 137, 2939 (2015) PDF
  35. S. Liu, F. Zheng, N. Z. Koocher, H. Takenaka, F. Wang, and A. M. Rappe, "Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskite" J. Phys. Chem. Lett. 6, 693 (2015) PDF
  36. N. Moghadam, S. Liu, S. Srinivasan, M. C. Grady, A. M. Rappe, and M. Soroush, "Theoretical Study of Intermolecular Chain Transfer to Polymer Reactions of Alkyl Acrylates" Ind. Eng. Chem. Res. 54, 4148 (2015) PDF
  37. C. Baeumer, D. Saldana-Greco, J. M. P. Martirez, A. M. Rappe, M. Shim, and L. W. Martin, "Ferroelectrically driven spatial carrier density modulation in graphene" Nat. Commun. 6:6136 (2015) PDF
  38. F. Zheng, H. Takenaka, F. Wang, N. Z. Koocher, and A. M. Rappe, "First-principles calculations of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3-xClx" J. Phys. Chem. Lett. 6, 31 (2015) PDF
  39. R. Xu, S. Liu, I. Grinberg, J. Karthik, A. R. Damodaran, A. M. Rappe, and L. W. Martin,"Ferroelectric Polarization Reversal via Successive Ferroelastic transitions" Nat. Mater. 14, 79 (2015) PDF
  40. 2014

  41. J. A. Brehm, S. M. Young, F. Zheng, and A. M. Rappe, "First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2", J. Chem. Phys. 141, 204704 (2014) PDF
  42. W. A. Saidi, J. M. P. Martirez, and A. M. Rappe, "Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Oxide Ferroelectrics" Nano Lett. 14, 6711 (2014) PDF
  43. H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, "Computational Studies of Lead-based Relaxor Ferroelectrics",Ferroelectrics 469, 1 (2014) PDF
  44. S. Liu, S. Srinivasan, J. Tao, M. C. Grady, M. Soroush, and A. M. Rappe, "Modeling Spin-Forbidden Monomer Self-Initiation Reactions in Spontaneous Free-Radical Polymerization of Acrylates and Methacrylates", J. Phys. Chem. A 118, 9310 (2014) PDF
  45. N. Moghadam, S. Srinivasan, M. C. Grady, A. M. Rappe, and M. Soroush, "Theoretical Study of Chain Transfer to Solvent Reactions of Alkyl Acrylates", J. Phys. Chem. A 118, 5474 (2014) PDF
  46. N. Z. Koocher, J. M. P. Martirez, and A. M. Rappe, "Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface", J. Phys. Chem. Lett. 5, 3408 (2014) PDF
  47. L. Jiang, I. Grinberg, F. Wang, S. M. Young, P. K. Davies, and A. M. Rappe, "Semiconducting Ferroelectric Perovskites with Intermediate Bands via B-site Bi5+ doping", Phys. Rev. B 90, 075153 (2014) PDF
  48. J. A. Brehm, J. W. Bennett, M. Rutenberg Schoenberg, I. Grinberg, and A. M. Rappe, "The Structural Diversity of ABS3 Compounds with d0 Electronic Configuration for the B-cation", J. Chem. Phys. 140, 224703 (2014) PDF
  49. 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
  50. 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
  51. J. A. Brehm, H. Takenaka, C. W. Lee, I. Grinberg, J. W. Bennett, M. Rutenberg Schoenberg, and A. M. Rappe, "Density Functional Theory Study of Hypothetical PbTiO3-based Oxysulfides", Phys. Rev. B 89, 195202 (2014) PDF
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 2013

  60. 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
  61. G. H. Han, J. A. Rodriguez-Manzo, C. W. 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 boron nitride in-plane heterostructures by atmospheric pressure chemical vapor deposition", ACS Nano 7, 10129 (2013) PDF
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 2012

  71. L. Jiang, M. A. Méndez Polanco, I. Grinberg, S. V. Levchenko, A. M. Kolpak, 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 2011

  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 2010

  96. 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
  97. 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
  98. 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
  99. 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
  100. 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
  101. 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
  102. 2009

  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. 2008

  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. 2007

  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 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
  131. I. Grinberg and A. M. Rappe, "First principles calculations, crystal chemistry and properties of ferroelectric perovskites", Phase Transitions 80, 351-68 (2007). PDF
  132. 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
  133. 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
  134. 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
  135. 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
  136. 2006

  137. 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
  138. 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
  139. 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
  140. 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
  141. 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
  142. 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
  143. 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
  144. 2005

  145. 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
  146. 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
  147. 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
  148. 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
  149. 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
  150. 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
  151. 2004

  152. 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
  153. 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
  154. I. Grinberg and A. M. Rappe, "Silver solid solution piezoelectrics", Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  155. 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
  156. 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
  157. 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
  158. 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
  159. 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
  160. E. J. Walter and A. M. Rappe, "Coadsorption of methyl radicals and oxygen on Rh (111)", Surf. Sci. 549, 265-72 (2004). PDF
  161. 2003

  162. 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
  163. R. P. Kauffman and A. M. Rappe, "Vacancies below the (111) surface of Pd'', Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  164. 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
  165. I. Grinberg and A. M. Rappe, "Ab initio study of silver niobate'', AIP Conf. Proc. 677, 130-8 (2003). PDF
  166. 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
  167. 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
  168. 2002

  169. 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
  170. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, "CO on Pt(111) puzzle: A possible solution'', J. Chem. Phys. 117, 2264-2270 (2002). PDF
  171. 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
  172. C. L. Rogers and A. M. Rappe, "Geometric formulation of quantum stress fields'', Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  173. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, "Local Structure of PZT'', AIP Conf. Proc. 626, 26-35 (2002). PDF
  174. 2001

  175. 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
  176. 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
  177. 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
  178. 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
  179. S. P. Lewis and A. M. Rappe, "Controlling adsorbate vibrational lifetimes using superlattices'', Phys. Rev. B 63 085402 (1-5) (2001). PDF
  180. C. L. Rogers and A. M. Rappe, "Unique quantum stress fields'', AIP Conf. Proc. 582, 91-96 (2001). PDF
  181. 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
  182. 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
  183. 2000

  184. 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
  185. 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
  186. I. Grinberg, N. J. Ramer, and A. M. Rappe, "Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  187. 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
  188. 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
  189. 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
  190. 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
  191. 1999

  192. E. J. Walter and A. M. Rappe, "Accurate and efficient determination of chemisorption energies using pseudopotentials,'' Surf. Sci. 427-428, 11-14 (1999). PDF
  193. N. J. Ramer and A. M. Rappe, "Designed Nonlocal Pseudopotentials for Enhanced Transferability'', Phys. Rev. B 59, 12471-12478 (1999). PDF
  194. 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
  195. 1998

  196. 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
  197. 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
  198. 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
  199. 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
  200. 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
  201. 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
  202. 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
  203. 1997

  204. 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
  205. 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
  206. 1996

  207. S. P. Lewis and A. M. Rappe, "Substrate-adsorbate coupling in CO-adsorbed copper", Phys. Rev. Lett. 77, 5241-4 (1996). PDF
  208. S. P. Lewis and A. M. Rappe, "Bonding and vibrational properties of CO-adsorbed copper", Symposium Mater. Res. Soc. 391-399 (1996). PDF
  209. 1995

  210. 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
  211. 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
  212. 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
  213. 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
  214. 1994 and before

  215. 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
  216. 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
  217. 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
  218. 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
  219. 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
  220. 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
  221. 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
  222. 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
  223. 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
  224. 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
  225. 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
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. 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
  232. 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
  233. 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
  234. 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
  235. M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, "Field triage for on-scene helicopter transport", J. Trauma 26, 963-969 (1986).PDF