All Publications

1995200020052010

    2018

  1. J. Yang, Y. Qi, H.D. kim, and A. M. Rappe, "Mechanism of benzene tribopolymerization on the RuO2(110) surface", Phys. Rev. Appl. 9, 044038(1-6) (2018) PDF
  2. A. B. Laursen, R. B. Wexler, M. J. Whitaker, E. J. Izett, K. U. D. Calvinho, S. Hwang, R. Rucker, H. Wang, J. Li, E. Garfunkel, M. Greenblatt, A. M. Rappe, and G. C. Dismukes, "Climbing the volcano of electrocatalytic activity while avoiding catalyst corrosion: Ni3P, a hydrogen evolution electrocatalyst stable in both acid and alkali", ACS Catal. 8, 4408-4419 (2018) PDF
  3. D. A. Egger, A. Bera, D. Cahen, G. Hodes, T. Kirchartz, L. Kronik, R. Lovrincic, A. M. Rappe, D. R. Reichman, and O. Yaffe, "What remains unexplained about the properties of halide perovskites?", Adv. Mater. 1800691(1-11) (2018) PDF
  4. R. Wexler, J. M. P. Martirez and A. M. Rappe, "Chemical pressure-driven enhancement of the hydrogen evolving activity of NiP from nonmetal surface doping interpreted via machine learning", J. Am. Chem. Soc. 140, 4678-4683 (2018) PDF
  5. J. Gebhardt and A. M. Rappe, "Design of metal-halide inverse-hybrid perovskites", J. Phys. Chem. C ASAP (2018) PDF
  6. S. Sarkar, J. Yang, L.Z. Tan, A. M. Rappe, and L. Kronik, "Molecule-adsorbed topological insulator and metal surfaces: a comparative first principles study", Chem. Mater. 30, 1849-1855 (2018) PDF
  7. L.Z. Tan and A. M. Rappe, "Spin-orbit enhanced carrier lifetimes in noncentrosymmetric semiconductors", J. Phys. Chem. Solids ASAP (2018) PDF
  8. J. Yang, L.Z. Tan, and A. M. Rappe, "Hybrid functional pseudopotentials", Phys. Rev. B 97, 085130(1-9) (2018) PDF
  9. L. Debbichi, S. Lee, H. Cho, A. M. Rappe, K.-H. Hong, M. S. Jang, and H. Kim, "Mixed valence perovskite Cs2Au2I6: A potential material for thin-film Pb-free photovoltaic cells with ultrahigh efficiency", Adv. Mater. 1707001(1-6) (2018) PDF
  10. R. Agarwal, N. M. Krook, M.-L. Ren, L. Z. Tan, W. Liu, A. M. Rappe, R. Agarwal, "Anion exchange in II-VI semiconducting nanostructures via atomic templating", Nano Lett. 18, 1620-1627 (2018) PDF
  11. T. Qiu, B. Tu, D. Saldana-Greco, and A. M. Rappe, "Ab initio simulation explains the enhancement of catalytic oxygen evolution on CaMnO3", ACS Catal. 8, 2218-2224 (2018) PDF
  12. Y. Qi, S. Liu, A. M. Lindenberg, and A. M. Rappe, "Ultrafast electric field pulse control of giant temperature change in ferroelectrics", Phys. Rev. Lett. 120, 055901(1-5) (2018) PDF
  13. J. S. Lim, D. Saldana-Greco, and A. M. Rappe, "Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12", Phys. Rev. B 97, 045115(1-7) (2018) PDF
  14. H. Riazi, A. A. Shamsabadi, P. Corcoran, M. Grady, A. M. Rappe, and Masoud Soroush, "On the thermal self-initiation reaction of n-butyl acrylate in free-radical polymerization", Processes 6, 3-12 (2018) PDF
  15. H. Riazi, A. A. Shamsabadi, M. Grady, A. M. Rappe, and Masoud Soroush, "Experimental and theoretical study of the self-initiation reaction of methyl acrylate in free-radical polymerization", Ind. Eng. Chem. Res. 57, 532-539 (2018) PDF
  16. 2017

  17. J. Gebhardt and A. M. Rappe, "Accuracy and transferability of ab initio electronic band structure calculations for doped BiFeO3", J. Phys.: Conf. Ser. 921, 012009(1−10) (2017) PDF
  18. M. Isarov, L. Z. Tan, J. Tilchin, F. T. Rabouw, M. I. Bodnarchuk, R. J. A. van Dijk-Moes, R. Carmi, Y. Barak, A. Kostadinov, I. Meir, D. Vanmaekelbergh, M. V. Kovalenko, A. M. Rappe, and E. Lifshitz, "Polarized emission in II-VI and perovskite colloidal quantum dots", J. Phys. B: At. Mol. Opt. Phys. 50, 214001(1-14) (2017) PDF
  19. J. Gebhardt and A. M. Rappe, "Adding to the perovskite universe: Inverse-hybrid perovskites", ACS Energy Lett. 2, 2681-2685 (2017) PDF
  20. Robert B. Wexler, John Mark P. Martirez, and Andrew M. Rappe, "Active role of phosphorus in the hydrogen evolving activity of nickel phosphide (0001) surfaces", ACS Catal. 7, 7718−7725 (2017) PDF
  21. C. J. Hawley, L. Wu, G. Xiao, I. Grinberg, A. M. Rappe, P. K. Davies, and J. E. Spanier, "Structural and ferroelectric phase evolution in [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x (x = 0,0.1)", Phys. Rev. B 96, 054117(1−8) (2017) PDF
  22. C. H. Naylor, W. M. Parkin, Z. Gao, J. Berry, S. Zhou, Q. Zhang, J. B. McClimon, L. Z. Tan, C. E. Kehayias, M.-Q. Zhao, R. S. Gona, R. W. Carpick, A. M. Rappe, D. J. Srolovitz, M. Drndic, and A. T. C. Johnson, "Synthesis and Physical Properties of Phase-Engineered Transition Metal Dichalcogenide Monolayer Heterostructures." ACS Nano 11, 8619−8627 (2017) PDF
  23. D. Di Sante, A. Stroppa, L. Z. Tan, P. Barone, A. M. Rappe, and S. Picozzi, "Ferroelectricity and spin-orbit coupling in organic-inorganic perovskite halides", Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications, CRC Press, 2017 PDF
  24. J. Tao, F. Zheng, J. Gebhardt, J. P. Perdew, and A. M. Rappe, "Screened van der Waals correction to density functional theory for solids", Phys. Rev. Materials 1, 020802(1-5) (2017) PDF
  25. C. Paduani and A. M. Rappe, "Tuning the gap of lead-based halide perovskites by introducing superalkali species at the cationic sites of ABX3-type structure", Phys. Chem. Chem. Phys. 19, 20619-20626 (2017) PDF
  26. M. Isarov, L. Z. Tan, M. I. Bodnarchuk, M. V. Kovalenko, A. M. Rappe, and E. Lifshitz, "Rashba effect in a single colloidal CsPbBr3 perovskite nanocrystal detected by magneto-optical measurements", Nano Lett. 5020-5026 (2017) PDF
  27. A. M. Rappe, I. Grinberg, and J. E. Spanier, "Getting a charge out of hybrid perovskites", Proc. Natl. Acad. Sci. 7191-7193 (2017) PDF
  28. X. Wu, L. Z. Tan, X. Shen, T. Hu, K. Miyata, M. Tuan Trinh, R. Li, R. Coffee, S. Liu, D. A. Egger, I. Makasyuk, Q. Zheng, A. Fry, J. S. Robinson, M. D. Smith, B. Guzelturk, H. I. Karunadasa, X. Wang, X. Zhu, L. Kronik, A. M. Rappe, and A. M. Lindenberg, "Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites", Sci. Adv. 3, e1602388(1-7) (2017) PDF
  29. H. Takenaka, I. Grinberg, S. Liu and A. M. Rappe, "Slush-like polar structures in single-crystal relaxors", Nature 546, 391-395 (2017) PDF
  30. 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, "Reply to ‘Reconsidering the Shockley–Queisser limit of a ferroelectric insulator device’", Nat. Photonics, 330 (2017) PDF
  31. H. Lu, S. Liu, Z. Ye, S. Yasui, H. Funakubo, A. M. Rappe, and A. Gruverman, "Asymmetry in mechanical polarization switching", Appl. Phys. Lett. 110, 222903(1-5) (2017) PDF
  32. A. R. Damodaran, S. Pandya, Y. Qi, S.-L. Hsu, S. Liu, C. Nelson, A. Dasgupta, P. Ercius, C. Ophus, L. R. Dedon, J. C. Agar, H. Lu, J. Zhang, A. M. Minor, A. M. Rappe, and L. W. Martin, "Large polarization gradients and temperature-stable responses in compositionally-graded ferroelectrics", Nat. Commn.e 8, 14961(1-8) (2017) PDF
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 2016

  41. 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
  42. L. W. Martin and A. M. Rappe, "Thin-film ferroelectric materials and their applications", Nat. Rev. Mats. 2, 16087(1-14) (2016) PDF
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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, 42, 3019-3026 (2017) PDF
  48. 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
  49. 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
  50. 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
  51. 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
  52. C. Paduani and A. M. Rappe, "Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials", J. Phys. Chem., 120, 6493-6499 (2016) PDF
  53. R. B. Wexler, J. Martirez, and A. M. Rappe, "Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides", Chem. Mater., 28, 5365-5372 (2016) PDF
  54. 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
  55. S. Liu, I. Grinberg and A. M. Rappe, "Intrinsic ferroelectric switching from first principles", Nature, 534, 360-363 (2016) PDF
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, "Strain-Induced Ferroelectric Topological Insulator", Nano. Lett. 16, 1663-1668 (2016) PDF
  69. 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
  70. 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
  71. 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
  72. 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
  73. 2015

  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. 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
  99. 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
  100. 2014

  101. 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
  102. 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
  103. H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, "Computational Studies of Lead-based Relaxor Ferroelectrics",Ferroelectrics 469, 1 (2014) PDF
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 2013

  120. 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
  121. 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
  122. 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
  123. 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
  124. 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
  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 2012

  131. 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
  132. 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
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. 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
  139. 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
  140. 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
  141. 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
  142. 2011

  143. 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
  144. 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
  145. 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
  146. 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
  147. 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
  148. 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
  149. 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
  150. 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
  151. 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
  152. 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
  153. 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
  154. 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
  155. 2010

  156. 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
  157. 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
  158. 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
  159. 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
  160. 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
  161. 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
  162. 2009

  163. 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
  164. 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
  165. 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
  166. 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
  167. 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
  168. 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
  169. 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
  170. 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
  171. 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
  172. 2008

  173. 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
  174. 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
  175. 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
  176. 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
  177. 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
  178. 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
  179. 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
  180. 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
  181. 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
  182. 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
  183. 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
  184. 2007

  185. 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
  186. 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
  187. 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
  188. 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
  189. 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
  190. 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
  191. I. Grinberg and A. M. Rappe, "First principles calculations, crystal chemistry and properties of ferroelectric perovskites", Phase Transitions 80, 351-68 (2007). PDF
  192. 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
  193. 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
  194. 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
  195. 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
  196. 2006

  197. 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
  198. 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
  199. 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
  200. 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
  201. 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
  202. 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
  203. 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
  204. 2005

  205. 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
  206. 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
  207. 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
  208. 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
  209. 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
  210. 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
  211. 2004

  212. 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
  213. 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
  214. I. Grinberg and A. M. Rappe, "Silver solid solution piezoelectrics", Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  215. 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
  216. 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
  217. 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
  218. 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
  219. 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
  220. E. J. Walter and A. M. Rappe, "Coadsorption of methyl radicals and oxygen on Rh (111)", Surf. Sci. 549, 265-72 (2004). PDF
  221. 2003

  222. 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
  223. R. P. Kauffman and A. M. Rappe, "Vacancies below the (111) surface of Pd'', Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  224. 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
  225. I. Grinberg and A. M. Rappe, "Ab initio study of silver niobate'', AIP Conf. Proc. 677, 130-8 (2003). PDF
  226. 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
  227. 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
  228. 2002

  229. 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
  230. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, "CO on Pt(111) puzzle: A possible solution'', J. Chem. Phys. 117, 2264-2270 (2002). PDF
  231. 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
  232. C. L. Rogers and A. M. Rappe, "Geometric formulation of quantum stress fields'', Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  233. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, "Local Structure of PZT'', AIP Conf. Proc. 626, 26-35 (2002). PDF
  234. 2001

  235. 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
  236. 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
  237. 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
  238. 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
  239. S. P. Lewis and A. M. Rappe, "Controlling adsorbate vibrational lifetimes using superlattices'', Phys. Rev. B 63 085402 (1-5) (2001). PDF
  240. C. L. Rogers and A. M. Rappe, "Unique quantum stress fields'', AIP Conf. Proc. 582, 91-96 (2001). PDF
  241. 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
  242. 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
  243. 2000

  244. 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
  245. 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
  246. I. Grinberg, N. J. Ramer, and A. M. Rappe, "Transferable relativistic Dirac-Slater pseudopotentials'', Phys. Rev. B 62, 2311-2314 (2000). PDF
  247. 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
  248. 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
  249. 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
  250. 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
  251. 1999

  252. E. J. Walter and A. M. Rappe, "Accurate and efficient determination of chemisorption energies using pseudopotentials,'' Surf. Sci. 427-428, 11-14 (1999). PDF
  253. N. J. Ramer and A. M. Rappe, "Designed Nonlocal Pseudopotentials for Enhanced Transferability'', Phys. Rev. B 59, 12471-12478 (1999). PDF
  254. 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
  255. 1998

  256. 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
  257. 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
  258. 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
  259. 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
  260. 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
  261. 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
  262. 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
  263. 1997

  264. 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
  265. 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
  266. 1996

  267. S. P. Lewis and A. M. Rappe, "Substrate-adsorbate coupling in CO-adsorbed copper", Phys. Rev. Lett. 77, 5241-4 (1996). PDF
  268. S. P. Lewis and A. M. Rappe, "Bonding and vibrational properties of CO-adsorbed copper", Symposium Mater. Res. Soc. 391-399 (1996). PDF
  269. 1995

  270. 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
  271. 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
  272. 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
  273. 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
  274. 1994 and before

  275. 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
  276. 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
  277. 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
  278. 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
  279. 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
  280. 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
  281. 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
  282. 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
  283. 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
  284. 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
  285. 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
  286. 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
  287. 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
  288. 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
  289. 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
  290. 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
  291. 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
  292. 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
  293. 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
  294. 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
  295. M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, "Field triage for on-scene helicopter transport", J. Trauma 26, 963-969 (1986).PDF