All Publications

1995200020052010

    2017

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 2016

  9. 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
  10. L. W. Martin and A. M. Rappe, "Thin-film ferroelectric materials and their applications", Nat. Rev. Mats. 2, 16087(1-14) (2016) PDF
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. C. Paduani and A. M. Rappe, "Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials", J. Phys. Chem., 120, 6493-6499 (2016) PDF
  21. R. B. Wexler, J. Martirez, and A. M. Rappe, "Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides", Chem. Mater., 28, 5365-5372 (2016) PDF
  22. 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
  23. S. Liu, I. Grinberg and A. M. Rappe, "Intrinsic ferroelectric switching from first principles", Nature, 534, 360-363 (2016) PDF
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, "Strain-Induced Ferroelectric Topological Insulator", Nano. Lett. 16, 1663-1668 (2016) PDF
  37. 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
  38. 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
  39. 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
  40. 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
  41. 2015

  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 2014

  69. 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
  70. 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
  71. H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, "Computational Studies of Lead-based Relaxor Ferroelectrics",Ferroelectrics 469, 1 (2014) PDF
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 2013

  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. 2012

  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 2011

  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 2010

  124. 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
  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 2009

  131. 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
  132. 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
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. 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
  139. 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
  140. 2008

  141. 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
  142. 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
  143. 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
  144. 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
  145. 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
  146. 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
  147. 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
  148. 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
  149. 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
  150. 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
  151. 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
  152. 2007

  153. 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
  154. 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
  155. 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
  156. 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
  157. 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
  158. 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
  159. I. Grinberg and A. M. Rappe, "First principles calculations, crystal chemistry and properties of ferroelectric perovskites", Phase Transitions 80, 351-68 (2007). PDF
  160. 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
  161. 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
  162. 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
  163. 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
  164. 2006

  165. 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
  166. 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
  167. 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
  168. 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
  169. 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
  170. 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
  171. 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
  172. 2005

  173. 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
  174. 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
  175. 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
  176. 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
  177. 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
  178. 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
  179. 2004

  180. 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
  181. 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
  182. I. Grinberg and A. M. Rappe, "Silver solid solution piezoelectrics", Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  183. 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
  184. 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
  185. 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
  186. 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
  187. 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
  188. E. J. Walter and A. M. Rappe, "Coadsorption of methyl radicals and oxygen on Rh (111)", Surf. Sci. 549, 265-72 (2004). PDF
  189. 2003

  190. 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
  191. R. P. Kauffman and A. M. Rappe, "Vacancies below the (111) surface of Pd'', Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  192. 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
  193. I. Grinberg and A. M. Rappe, "Ab initio study of silver niobate'', AIP Conf. Proc. 677, 130-8 (2003). PDF
  194. 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
  195. 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
  196. 2002

  197. 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
  198. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, "CO on Pt(111) puzzle: A possible solution'', J. Chem. Phys. 117, 2264-2270 (2002). PDF
  199. 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
  200. C. L. Rogers and A. M. Rappe, "Geometric formulation of quantum stress fields'', Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  201. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, "Local Structure of PZT'', AIP Conf. Proc. 626, 26-35 (2002). PDF
  202. 2001

  203. 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
  204. 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
  205. 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
  206. 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
  207. S. P. Lewis and A. M. Rappe, "Controlling adsorbate vibrational lifetimes using superlattices'', Phys. Rev. B 63 085402 (1-5) (2001). PDF
  208. C. L. Rogers and A. M. Rappe, "Unique quantum stress fields'', AIP Conf. Proc. 582, 91-96 (2001). PDF
  209. 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
  210. 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
  211. 2000

  212. 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
  213. 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
  214. I. Grinberg, N. J. Ramer, and A. M. Rappe, "Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  215. 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
  216. 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
  217. 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
  218. 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
  219. 1999

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

  224. 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
  225. 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
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. 1997

  232. 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
  233. 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
  234. 1996

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

  238. 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
  239. 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
  240. 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
  241. 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
  242. 1994 and before

  243. 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
  244. 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
  245. 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
  246. 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
  247. 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
  248. 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
  249. 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
  250. 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
  251. 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
  252. 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
  253. 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
  254. 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
  255. 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
  256. 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
  257. 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
  258. 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
  259. 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
  260. 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
  261. 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
  262. 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
  263. M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, "Field triage for on-scene helicopter transport", J. Trauma 26, 963-969 (1986).PDF