All Publications

1995200020052010

    2017

  1. H. Takenaka, I. Grinberg, S. Liu and A. M. Rappe, "Slush-like polar structures in single-crystal relaxors", Nature 546, 391-395 (2017) PDF
  2. L. Z. Tan, F. Zheng, and A. M. Rappe, "Intermolecular interactions in hybrid perovskites understood from a combined density functional theory and effective hamiltonian approach", ACS Energy Lett. 2, 937-942 (2017) PDF
  3. O. Yaffe, Y. Guo, L. Z. Tan, D. A. Egger, T. Hull, C. C. Stoumpos., F. Zheng, T. F. Heinz, L. Kronik, M. G. Kanatzidis, J. S. Owen, A. M Rappe, M. A. Pinenta, and L. E. Brus, "Local polar fluctuations in lead halide perovskite crystals", Phys. Rev. Lett. 118, 136001(1-6) (2017) PDF
  4. S. Liu, F. Zheng, and A. M Rappe, "Giant bulk photovoltaic effect in vinylene-linked hybrid heterocyclic polymer", J. Phys. Chem. C 121, 6500-6507 (2017) PDF
  5. J. Gebhardt, Y. Kim, and A. M Rappe, "Influence of the dimensionality and organic cation on crystal and electronic structure of organometallic halide perovskites", J. Phys. Chem. C 121, 6569-6574 (2017) PDF
  6. C. Naylor, W. M. Parkin, Z. Gao, H. Kang, M. Noyan, R. B. Wexler, L. Z. Tan, Y. Kim, C. EKehayias, F. Streller, Y. Zhou, R. Carpick, Z. Luo, Y. Park, A. M Rappe, M Drndić, J. M. Kikkawa, and A.T. Charlie Johnson, "Large-area Synthesis of High-quality Monolayer 1T’-WTe2 Flakes", 2D Mater. 4, 021008(1-11) (2017) PDF
  7. F. Zheng, J. Tao and A. M. Rappe, "Frequency-dependent dielectric function of semiconductors with application to physisorption", Phys. Rev. B 95, 035203(1-8) (2017) PDF
  8. H. D. Kim, J. Yang and A. M. Rappe, "Adsorption of Benzene on the RuO2(110) Surface", J. Phys. Chem. C 121, 1585-1590 (2017) PDF
  9. 2016

  10. F. Chen, Y. Zhu, S. Liu, Y. Qi, H. Y. Hwang, N. C. Brandt, J. Lu, F. Quirin, H. Enquist, P. Zalden, T. Hu, J. Goodfellow, M.-J. Sher, M. C. Hoffmann, D. Zhu, H. Lemke, J. Glownia, M. Chollet, A. R. Damodaran, J. Park, Z. Cai, I. W. Jung, M. J. Highland, D. A. Walko, J. W. Freeland, P. G. Evans, A. Vailionis, J. Larsson, K. A. Nelson, A. M. Rappe, K. Sokolowski-Tinten, L. W. Martin, H. Wen and A. M. Lindenberg, "Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO3", Phys. Rev. B 94, 180104(R)(1-6) (2016) PDF
  11. L. W. Martin and A. M. Rappe, "Thin-film ferroelectric materials and their applications", Nat. Rev. Mats. 2, 16087(1-14) (2016) PDF
  12. J. L. Hart, S. Liu, A. C. Lang, A. Hubert, A. Zukauskas, C. Canalias, R. Beanland, A. M. Rappe, M. Arredondo, and M. L. Taheri, "Electron-beam-induced ferroelectric domain behavior in the transmission electron microscope: Toward deterministic domain patterning", Phys. Rev. B 94, 174104(1-7) (2016) PDF
  13. E. Meirzadeh, I. Azuri, Y. Qi, D. Ehre, A.M. Rappe, M. Lahav, L. Kronik and I. Lubomirsky, "Origin and structure of polar domains in doped molecular crystals", Nat. Commun. 7, 13351(1-8) (2016) PDF
  14. J. S. Lim, D. Saldana-Greco, and A. M. Rappe, "Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations", Phys. Rev. B 94, 165151(1-10) (2016) PDF
  15. Y. Qi, S. Liu, I. Grinberg, and A. M. Rappe, "Atomistic description for temperature-driven phase transitions in BaTiO3", Phys. Rev. B 94, 134308(1-8) (2016) PDF
  16. C. Paduani and A. M. Rappe, "A DFT Study on the Hydrogen Desorption from the Lithium Borohydride and Aluminohydride upon the Addition of Nanostructured Carbon Catalyzing Agent", International Journal of Hydrogen Energy, ASAP (2016) PDF
  17. D. B. Straus, S. H. Parra, N. Iotov, J. Gebhardt, A. M. Rappe,J. E. Subotnik, J. M. Kikkawa, and C. R. Kagan, "Direct Observation of Electron−Phonon Coupling and Slow Vibrational Relaxation in Organic−Inorganic Hybrid Perovskites", J. Am. Chem. Soc, 138, 13798-13801 (2016)PDF
  18. C. Paduani and A. M. Rappe, "Design of New Complexes of Inorganic Salts Based on Lithium and Magnesium Hydroxides and Carbonates for Usage as Propellants and Flame Retardants", J. Phys. Chem. A 120, 7764-7770 (2016) PDF
  19. L. Z. Tan, F. Zheng, S. M. Young, F. Wang, S. Liu and A. M. Rappe, "Shift current bulk photovoltaic effect in polar materials--hybrid and oxide perovskites and beyond",npj Computational Materials 2, 16026(1-12) (2016) PDF
  20. J. E. Spanier, V. M. Fridkin, A. M. Rappe, A. R. Akbashev, A. Polemi, Y. Qi, Z. Gu, S. M. Young, C. J. Hawley, D. Imbrenda, G. Xiao, A. L. Bennett-Jackson and C. L. Johnson, "Power conversion efficiency exceeding the Shockley-Queisser limit in a ferroelectric insulator", Nat. Photonics, 611-616 (2016) PDF
  21. C. Paduani and A. M. Rappe, "Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials", J. Phys. Chem., 120, 6493-6499 (2016) PDF
  22. R. B. Wexler, J. Martirez, and A. M. Rappe, "Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides", Chem. Mater., 28, 5365-5372 (2016) PDF
  23. F. Streller, Y. Qi, J. Yang, F. Mangolini, A. M. Rappe, and R. W. Carpick, "Valence Band Control of Metal Silicide Films via Stoichiometry", J. Phys. Chem. Lett., 7, 2573-2578 (2016) PDF
  24. S. Liu, I. Grinberg and A. M. Rappe, "Intrinsic ferroelectric switching from first principles", Nature, 534, 360-363 (2016) PDF
  25. L. Z. Tan and A. M. Rappe, "Enhancement of the bulk photovoltaic effect in topological insulators", Phys. Rev. Lett., 116, 237402(1-5) (2016) PDF
  26. J. T. Schick and A. M. Rappe, "Classical model of negative thermal expansion in solids with expanding bonds", Phys. Rev. B, 93, 214304(1-7) (2016) PDF
  27. C. H. Naylor, W. M. Parkin, J. Ping, Z. Gao, Y. R. Zhou, Y. Kim, F. Streller, R. W. Carpick, A. M. Rappe, M. Drndic, J. M. Kikkawa, and A. T. C. Johnson, "Monolayer single-crystal 1T'-MoTe2 grown by chemical vapor deposition exhibits a weak antilocalization effect", Nano Lett. 16, 4297-4304 (2016) PDF
  28. F. Zheng, J. A. Brehm, S. M. Young, Y. Kim and A. M. Rappe, "Substantial optical dielectric enhancement by volume compression in LiAsSe2", Phys. Rev. B, 93, 195210(1-8) (2016) PDF
  29. B. J. Wieder, Y. Kim, A. M. Rappe and C. L. Kane, "Double Dirac Semimetals in Three Dimensions", Phys. Rev. Lett. 116, 186402(1-5) (2016) PDF
  30. 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. 16, 3563-3570 (2016) PDF
  31. A. A. Shamsabadi, N. Moghadam, S. Srinivasan, P. Corcoran, M. C. Grady, A. M. Rappe, and M. Soroush, "Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling", Processes, 4, 15(1-16) (2016) PDF
  32. 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. 211, 1500372(1-7) (2016) PDF
  33. 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
  34. 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(1-5) (2016) PDF
  35. 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
  36. 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
  37. S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, "Strain-Induced Ferroelectric Topological Insulator", Nano. Lett. 16, 1663-1668 (2016) PDF
  38. F. Wang, S. M. Young, F. Zheng, I. Grinberg, and A. M. Rappe, "Substantial bulk photovoltaic effect enhancement via nanolayering", Nat. Commun. 7:10419(1-7) (2016) PDF
  39. 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(1-5) (2016) PDF
  40. 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
  41. 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
  42. 2015

  43. 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
  44. 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(1-8) (2015) PDF
  45. 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
  46. 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(1-8) (2015) PDF
  47. 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, 4754-4757 (2015) PDF
  48. 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, 1-12 (2015) PDF
  49. 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(1-10) (2015) PDF
  50. F. Zheng, L. Z. Tan, S. Liu, and A. M. Rappe, "Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3", Nano. Lett., 15, 7794-7800 (2015) PDF
  51. 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(1-5) (2015) PDF
  52. 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, 4371-4378 (2015) PDF
  53. 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, 6371-6375 (2015) PDF
  54. 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, 13566-13570 (2015) PDF
  55. Y. Kim, C. L. Kane, E. J. Mele, and A. M. Rappe, "Layered topological crystalline insulators" Phys. Rev. Lett., 115, 086802(1-5) (2015) PDF
  56. 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(1-7) (2015) PDF
  57. 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(1-11) (2015). PDF
  58. Y. Kim, B. J. Wieder, C. L. Kane, and A. M. Rappe, "Dirac Line Nodes in Inversion-Symmetric Crystals" Phys. Rev. Lett., 115, 036806(1-5) (2015) PDF
  59. 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(1-9) (2015) PDF
  60. D. A. Egger, L. Kronik, and A. M. Rappe, "Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites", Angewandte Chemie 54, 12437-12441 (2015) PDF
  61. 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(1-7) (2015) PDF
  62. 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(1-11) (2015) PDF
  63. 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, 2939-2947 (2015) PDF
  64. 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, 693-699 (2015) PDF
  65. 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, 4148-4165 (2015) PDF
  66. 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(1-8) (2015) PDF
  67. 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, 31-37 (2015) PDF
  68. 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, 79-86 (2015) PDF
  69. 2014

  70. 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
  71. 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
  72. H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, "Computational Studies of Lead-based Relaxor Ferroelectrics",Ferroelectrics 469, 1 (2014) PDF
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 2013

  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. 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
  99. 2012

  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 2011

  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. 2010

  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 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
  131. 2009

  132. 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
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. 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
  139. 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
  140. 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
  141. 2008

  142. 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
  143. 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
  144. 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
  145. 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
  146. 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
  147. 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
  148. 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
  149. 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
  150. 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
  151. 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
  152. 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
  153. 2007

  154. 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
  155. 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
  156. 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
  157. 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
  158. 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
  159. 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
  160. I. Grinberg and A. M. Rappe, "First principles calculations, crystal chemistry and properties of ferroelectric perovskites", Phase Transitions 80, 351-68 (2007). PDF
  161. 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
  162. 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
  163. 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
  164. 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
  165. 2006

  166. 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
  167. 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
  168. 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
  169. 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
  170. 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
  171. 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
  172. 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
  173. 2005

  174. 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
  175. 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
  176. 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
  177. 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
  178. 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
  179. 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
  180. 2004

  181. 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
  182. 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
  183. I. Grinberg and A. M. Rappe, "Silver solid solution piezoelectrics", Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  184. 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
  185. 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
  186. 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
  187. 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
  188. 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
  189. E. J. Walter and A. M. Rappe, "Coadsorption of methyl radicals and oxygen on Rh (111)", Surf. Sci. 549, 265-72 (2004). PDF
  190. 2003

  191. 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
  192. R. P. Kauffman and A. M. Rappe, "Vacancies below the (111) surface of Pd'', Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  193. 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
  194. I. Grinberg and A. M. Rappe, "Ab initio study of silver niobate'', AIP Conf. Proc. 677, 130-8 (2003). PDF
  195. 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
  196. 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
  197. 2002

  198. 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
  199. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, "CO on Pt(111) puzzle: A possible solution'', J. Chem. Phys. 117, 2264-2270 (2002). PDF
  200. 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
  201. C. L. Rogers and A. M. Rappe, "Geometric formulation of quantum stress fields'', Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  202. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, "Local Structure of PZT'', AIP Conf. Proc. 626, 26-35 (2002). PDF
  203. 2001

  204. 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
  205. 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
  206. 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
  207. 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
  208. S. P. Lewis and A. M. Rappe, "Controlling adsorbate vibrational lifetimes using superlattices'', Phys. Rev. B 63 085402 (1-5) (2001). PDF
  209. C. L. Rogers and A. M. Rappe, "Unique quantum stress fields'', AIP Conf. Proc. 582, 91-96 (2001). PDF
  210. 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
  211. 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
  212. 2000

  213. 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
  214. 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
  215. I. Grinberg, N. J. Ramer, and A. M. Rappe, "Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  216. 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
  217. 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
  218. 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
  219. 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
  220. 1999

  221. E. J. Walter and A. M. Rappe, "Accurate and efficient determination of chemisorption energies using pseudopotentials,'' Surf. Sci. 427-428, 11-14 (1999). PDF
  222. N. J. Ramer and A. M. Rappe, "Designed Nonlocal Pseudopotentials for Enhanced Transferability'', Phys. Rev. B 59, 12471-12478 (1999). PDF
  223. 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
  224. 1998

  225. 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
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. 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
  232. 1997

  233. 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
  234. 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
  235. 1996

  236. S. P. Lewis and A. M. Rappe, "Substrate-adsorbate coupling in CO-adsorbed copper", Phys. Rev. Lett. 77, 5241-4 (1996). PDF
  237. S. P. Lewis and A. M. Rappe, "Bonding and vibrational properties of CO-adsorbed copper", Symposium Mater. Res. Soc. 391-399 (1996). PDF
  238. 1995

  239. 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
  240. 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
  241. 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
  242. 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
  243. 1994 and before

  244. 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
  245. 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
  246. 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
  247. 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
  248. 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
  249. 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
  250. 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
  251. 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
  252. 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
  253. 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
  254. 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
  255. 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
  256. 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
  257. 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
  258. 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
  259. 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
  260. 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
  261. 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
  262. 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
  263. 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
  264. M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, "Field triage for on-scene helicopter transport", J. Trauma 26, 963-969 (1986).PDF