Publications

2025

  1. Peter B. Bazianos, Zhen Jiang, and Andrew M. Rappe “Catalytic Promotion of Transition-Metal-Doped Graphene Cathodes in Li-CO2 Batteries” ACS Publications (2025)
  2. Mehmet Gokhan Sensoy, Shihan Qin, Zhen Jiang, Maarten P. de Boer, Robert W. Carpick, and Andrew M. Rappe  “First-Principles Investigation of Surface Mechanochemistry of Transition Metal Phosphides Under Oxygen and Benzene Atmospheres” ACS Publications (2025)
  3. J. Kim, Y. Qi, A. Kumar, Y.-L. Tang, M. Xu, H. Takenaka, M. Zhu, Z. Tian, R. Ramesh, J. M. LeBeau, A. M. Rappe, L. W. Martin “Size-driven phase evolution in ultrathin relaxor films” Nat Nanotechnol (2025)
  4. B. Akkopru-Akgun, S. M. Baksa, D. Behrendt, S. Calderon, J. Casamento, I. Dabo, E. C. Dickey, D. Goodling, V. Gopalan, J. Hayden, K. P. Kelley, J. Maria, J. L. Nordlander, A. M. Rappe, C. H. Skidmore, R. J. Spurling, A. Suceava, and S. Trolier-McKinstry “Proximity ferroelectricity in wurtzite heterostructures” Nature 637, pages574–579 (2025)

    2024

  5. J. Kim, Y. Qi, A. Kumar, Y. Tang, M. Xu, H. Takenaka, M. Zhu, Z. Tian, R. Ramesh, J. M. LeBeau, A. M. Rappe, and L. W. Martin “Size-driven phase evolution in ultrathin relaxor films” Nature Nanotechnology 37 (2025)
  6.  W. S. Zhou and A. M. Rappe “Nucleation mechanism of multiple-order parameter ferroelectric domain wall motion in hafnia” PNAS 122 (1) e2406316122 (2024)
  7. H. Fang, A. Thakur, A. Zahmatkeshsaredorahi, Z. Fang, V. Rad, A. A. Shamsadi, C. Pereyra, M. Soroush, A. M. Rappe, X. G. Xu, B. Anasori, and Z. Fakhraai “Stabilizing Ti3C2TxMXene flakes in air by removing confined water” PNAS 121 (28) e2400084121 (2024)
  8. J. A. Santana, D. Bugallo, A. Mirea, T. D. Tucker, D. A. Gonzalez-Narvaez, A. Rosario-Crespo, Y. Sanchez-Navarro, G. Marrero-Hernandez, K. Rosa-Dieppa, A. Garcia-Ramos, R. Kumar Rai, E. A. Stach, S. J. May, A. M. Rappe, “Octahedral and Tetrahedral Coordination Influences the Ordering of Oxygen Vacancy Channels in SrCoO2.5and SrFeO2.5Thin Films”  Chem. Mater. 36, 11814–11821 (2024)
  9.  S. Gallagher, J. Kline, F. Jahanbakhshi, J. C. Sadighian, I. Lyons, G. Shen, B. F. Hammel, S. Yazdi, G. Dukovic, A. M. Rappe, D. S. Ginger, “Ligand Equilibrium Influences Photoluminescence Blinking in CsPbBr3: A Change Point Analysis of Widefield Imaging Data” ACS Nano, 18, 29, 19208–19219 (2024)
  10. S. Qin, S. Banerjee, M. G. Sensoy, A. M. Rappe, “Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP2through Ab Initio Grand Canonical Monte Carlo” ACS Catal.14, 23, 17253–17262 (2024)
  11. L. Schulte, S. Qin, W. Jung, C. George, J. D. Dillenburger, A. Venkatesh, M. K. Ishak, N. M. Wonderling, S. Marth, H. Park, C. Bae, A. M. Rappe, and T. E. Mallouk “Solid-State Hydroxide Ion Conductivity in Silver(I) Oxide, Ag2O” Chem. Mater. 36, 11440–11448 (2024)
  12. A. Castro-Méndez, F. Jahanbakhshi, D. K. LaFollette, B. J. Lawrie, R. Li, C. A. R. Perini, A. M. Rappe, J. Correa-Baena, “Tailoring Interface Energies via Phosphonic Acids to Grow and Stabilize Cubic FAPbI3Deposited by Thermal Evaporation” J. Am. Chem. Soc. 146, 18459–18469 (2024)
  13. D. Kim, S. Woo, C. P. Huelmo, M. Park, A. M. Schankler, Z. Dai, J. Heo, S. Kim, G. Reuveni, S. Kang, J. S. Kim, H. J. Yun, J. Park, J. Park, O. Yaffe, A. M. Rappe and T. Lee, “Surface-binding molecular multipods strengthen the halide perovskite lattice and boost luminescence”  Nat. Commun, 6245 (2024)
  14. H. Hawthorne,   E. J. Broker, Jr,  Y. Bao,  S. Banerjee, Q. Moore,  C. Cardinal,  J. Ha, U. D. Braga,  A. M. Rappe,  and  J. D. Batteas “Studies of the mechanically induced reactivity of graphene with water using a 2D-materials strain reactor” Mater. Horiz. (2024)
  15. J. D. Fletcher, A. M. Schankler, C. Liu, Y. Yang, C. P. Huelmo, C. C. Laing, E. H. Oriel, L. X. Chen, R. D. Schaller, E. H. Sargent, A. M. Rappe, and M. G. Kanatzidis, “Two Spacers, One Perovskite: Integrating Ruddlesden–Popper and Dion–Jacobson Halide Perovskites” Chem. Mater. 36, 6154–6166 (2024)
  16. T. Tang, Z. Jiang, and A. M. Rappe, “Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis” J. Am. Chem. Soc.146, 15488–15495 (2024)
  17. D. Behrendt, V. B. Nascimento, and A. M. Rappe, “Multidomain simulations of aluminum nitride with machine-learned force fields” Phys. Rev. B 110, 035204 (2024)
  18. D. Roller, L. Kronik, O. Hellman, and A. M. Rappe, “Improving the precision of forces in real-space pseudopotential density functional theory” J. Chem. Phys.161, 074113 (2024)
  19. Y. Leem, Z. Fang, Y. Lee, N. Kim, A. Kakekhani, W. Liu, S. Cho, C. Kim, Y. Wang, Z. Ji, A. Patra, L. Kronik, A. M. Rappe, and S. Yim, R. Agarwal, “Optically Triggered Emergent Mesostructures in Monolayer WS2 ” Nano Lett. 24, 18, 5436–5443 (2024)
  20.  K. Morita and A. M. Rappe, “Inverted Band Gap Trend through Octahedral Ordering in Cs2Au2X6(X = Cl, Br, and I)” Chem. Mater.36, 5805–5813 (2024)
  21. J. Zhang, D. Behrendt, S. Banerjee, and A. M. Rappe. “Discovery of wurtzite solid solutions with enhanced piezoelectric response using machine learning” Phys. Rev. Materials8, 055406 – (2024)
  22. J. Casamento, S. M. Baksa, D. Behrendt, S. Calderon, D. Goodling, J. Hayden, F. He, L. Jacques, S. H. Lee, W. Smith, A. Suceava, Q. Tran, X. Zheng, R. Zu, T. Beechem, I. Dabo, E. C. Dickey, G. Esteves, V. Gopalan, M. D. Henry, J. F. Ihlefeld, T. N. Jackson, S. V. Kalinin, K. P. Kelley, Y. Liu, A. M. Rappe, J. Redwing, S. Trolier-McKinstry, and J.-P. Maria, “Perspectives and progress on wurtzite ferroelectrics: Synthesis, characterization, theory, and device applications,” Appl. Phys. Lett. 124, 080501 (1–13) (2024).
  23. M. G. Sensoy, R. W. Carpick, D. J. Srolovitz, and A. M. Rappe. “Manipulating the electrical properties of conductive substoichiometric titanium oxides,” Phys. Rev. B 109, 064106 (1–11) (2024).
  24. T. Zhang, F. Coen, and A. M. Rappe. “Strain-Induced Topological Phase Transitions Covering the Z4 Indicator in Orthorhombic Li2AuBi,” Nano Lett. 24, 2210–7 (2024).
  25. J. Zhang, D. Behrendt, Y. Qi, and A. M. Rappe. “A-site cation-controlled localization of dipole correlations in a relaxor material.” Phys. Rev. Mat. 8 014406 (1–7) (2024).
  26. M. Li, T. Qiu, S. S. Welborn, A. C. Foucher, J. Fu, B. K. Lesel, Z. Wang, L. Wang, E. A. Stach, A. M. Rappe, and E. Detsi. “Understanding the fast kinetics and mechanism of sodium storage in antimony using ab initio grand canonical Monte Carlo simulation and operando X-ray scattering,” J. Phys. Chem. A 12, 3671–81 (2024).
  27. G. B. G. de Souza, V. B. Nascimento, R. de Paiva, and A. M. Rappe, “Thermoelectric properties of M2AgAlBr6 (M = K, Rb, Cs) double perovskites: A first principles study”, Solid State Commun. 378, 115399 (1–8) (2024).
  28. N. P. Gallop, D. R. Maslennikov, N. Mondal, K. P. Goetz, Z. Dai, A. M. Schankler, W. Sung, S. Nihonyanagi, T. Tahara, M. I. Bodnarchuk, M. V. Kovalenko, Y. Vaynzof, A. M. Rappe, and A. A. Bakulin, “Ultrafast vibrational control of organohalide perovskite optoelectronic devices using vibrationally promoted electronic resonance,” Nat. Mat. 23, 88–94 (2024).

    2023

  29. S. I. G. P. Mohamed, S. Namvar, T. Zhang, H. Shahbazi, Z. Jiang, A. M. Rappe, A. Salehi-Khojin, and S. Nejati, “Vapor-Phase Synthesis of Electrocatalytic Covalent Or- ganic Frameworks,” Adv. Mater. 2309302 (1–9) (2023).
  30.  S. Banerjee, N. Hawthorne, J. D. Batteas, and A. M. Rappe, “Two-Legged Molecular Walker and Curvature: Mechanochemical Ring Migration on Graphene,” J. Am. Chem. Soc. 145, 26765–73 (2023).
  31. S. T. Jaszewski, S. Calderon, B. Shrestha, S. S. Fields, A. Samanta, F. J. Vega, J. D. Minyard, J. A. Casamento, J. P. Maria, N. J. Podraza, E. C. Dickey, A. M. Rappe, T. E. Beechem, and J. F. Ihlefeld, “Infrared Signatures for Phase Identification in Hafnium Oxide Thin Films,” ACS Nano 17, 23944–54 (2023).
  32. C. Zhao, S. Prosandeev, L. Bellaiche, F. Li, S. Zhang, S. Li, and J. L. Jones “Bridging the gap between the short-range to long-range structural descriptions of the lead magnesium niobate relaxor” 2023
  33. E. Lupi, R. B. Wexler, D. Meyers, A. Zahradnik, Y. Jiang, S. Susarla, R. Ramesh, L. W. Martin, and A. M. Rappe, “Engineering Relaxor Behavior in (BaTiO3) n/(SrTiO3) n Superlattices,” Adv. Mater. 35, 2302012 (1–11) (2023).
  34. Y. Yang, G. Prokopiou, T. Qiu, A. M. Schankler, A. M. Rappe, L. Kronik, and R. A. DiStasio Jr. “Range-separated hybrid functional pseudopotentials.” Phys. Rev. B 108, 165142 (1–9) (2023).
  35. Z. Jiang, T. Zhang, and A. M. Rappe, “Topological Bismuth (110) Facet for Efficient Oxygen Reduction Cathode in Fuel Cells,” J. Phys. Chem. C 127, 19879–85 (2023).
  36. M. Esmaeilirad, Z. Jiang, A. M. Harzandi, A. Kondori, M. T. Saray, C. U. Segre, R. Shahbazian-Yassar, A. M. Rappe, and M. Asadi, “Imidazolium-functionalized Mo3P nanoparticles with an ionomer coating for electrocatalytic reduction of CO2 to propane”, Nat. Energy 8 891–900 (2023).
  37. Z. Zhang, J. Zhang, Z.-J. Liu, N. S. Dahod, W. Paritmongkol, N. Brown, A. Stollmann, W. S. Lee, Y.-C. Chien, Z. Dai, K. A. Nelson, W. A. Tisdale, A. M. Rappe, and E. Baldini, “Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite”, Sci. Adv. 9, eadg4417 (1-8) (2023).
  38. H. Han, Q. Jacquet, Z. Jiang, F. N. Sayed, J.-C. Jeon, A. Sharma, A. M. Schankler, A. Kakekhani, H. L. Meyerheim, J. Park, S. Y. Nam, K. J. Griffith, L. Simonelli, A. M. Rappe, C. P. Grey, and S. S. P. Parkin, “Li iontronics in single-crystalline T-Nb2O5 thin films with vertical ionic transport channels”, Nat. Mater 22 (1128–35) (2023).
  39. Z. Fang, and A. M. Rappe. “Controllable topological insulator phases in litharge-phase InBi monolayer.” Phys. Rev. Mat. 7, 074202 (1–10) (2023).
  40. F. Brivio, A. M. Rappe, L. Kronik, and D. Ritter, “Two-dimensional carrier gas at a polar interface without surface band gap states: A first principles perspective,” Appl. Phys. Lett. 123, 022104 (1–5) (2023).
  41. D. Roller, A. M. Rappe, L. Kronik, and O. Hellman “Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory”, J. Chem. Theo. Comp. 19, (3889–99) (2023).
  42. Z. Dai and A. M. Rappe, “Magnetic bulk photovoltaic effect: Strong and weak field”, Phys. Rev. B 107, L201201 (1–5) (2023).
  43. Z. Jiang, P. P. Bazianos, Z. Yan, and A. M. Rappe, “Mechanism of Water Dissociation with an Electric Field and a Graphene Oxide Catalyst in a Bipolar Membrane”, ACS Catal. 13, 7079–86 (2023).
  44. C. Lin, Z. Zhang, Z. Dai, M. Wu, S. Liu, J. Chen, C. Hua, Y. Lu, F. Zhang, H. Lou, H. Dong, Q. Zeng, J. Ma, X. Pi, D. Zhou, Y. Wu, H. Tian, A. M. Rappe, Z. Ren, and G. Han, “Solution epitaxy of polarization-gradient ferroelectric oxide films with colossal photovoltaic current”, Nat. Commun, 14, 2341 (1–9) (2023).
  45. N. J. Weadock, T. C. Sterling, J. A. Vigil, A. Gold-Parker, I. C. Smith, B. Ahammed, M. J. Krogstad, F. Ye, D. Voneshen, P. M. Gehring, A. M. Rappe, H.-G. Steinru¨ck, E. Ertekin, H. I. Karunadasa, D. Reznik, and M. F. Toney, “The nature of dynamic local order in CH3NH3PbI3 and CH3NH3PbBr3,” Joule 7, 1051–66 (2023).
  46. S. Banerjee, A. Kakekhani, R. B. Wexler, and A. M. Rappe “Relationship between the Surface Reconstruction of Nickel Phosphides and Their Activity toward the Hydrogen Evolution Reaction”, ACS Catal. 13, 4611–21 (2023).
  47. L. Gao, R. B. Wexler, R. Fei, and A. M. Rappe “Ab Initio Study of Hydrogen Nio- bate HNbO3: Structural, Thermodynamic, Dielectric, and Optical Properties”, J. Phys. Chem. C, 127, 5931–40 (2023).
  48. D. Behrendt, S. Banerjee, C. Clark, and A. M. Rappe, “High-Throughput Computational Screening of Bioinspired Dual-Atom Alloys for CO2 Activation”, J. Am. Chem. Soc. 145, 4730–5 (2023).
  49. S. Banerjee and A. M. Rappe “Mechanochemical Molecular Motion Using Noncovalent Interactions on Graphene and Its Application to Tailoring the Adsorption Energetics”, ACS Mater. Lett. 5, (574–9) (2023).
  50. Z. Dai and A. M. Rappe “Recent progress in the theory of bulk photovoltaic effect”, Chem. Phys. Rev. 4, 011303 (1–27) (2023).
  51. M. Cabral, A. P. Brown, J. Bultitude, A. Britton, R. Brydson, T. Roncal-Herrero, D. A. Hall, S. J. Milne, A. M. Rappe, D. C. Sinclair, J. Zhang, Y. Li, “Structural investigation of the temperature-stable relaxor dielectric Ba0.8Ca0.2TiO3-Bi(Mg0.5Ti0.5)O3”, J. Eur. Ceram. Soc. 43, 362–9 (2023).
  52. S. Biswas, S. Banerjee, M. A. Shlain, A. A. Bardin, R. V. Ulijn, B. L. Nannenga, A. M. Rappe, and A. B. Braunschweig, “Photomechanochemical control over stereoselectivity in the [2 + 2] photodimerization of acenaphthylene”, Faraday Trans. 241, 266–77 (2023).

    2022

  53. Z. Jiang and A. M. Rappe, “Uncovering the Electrolyte-Dependent Transport Mechanism of LiO2 in Lithium-Oxygen Batteries”, J. Am. Chem. Soc. 144, 22150–8 (2022).
  54. S. Zhou, J. Zhang, and A. M. Rappe, “Strain-induced antipolar phase in hafnia stabilizes robust thin-film ferroelectricity”, Sci. Adv. 8, eadd5953 (1–6) (2022).
  55. J. Song, Y. Qi, Z. Xiao, K. Wang, D. Li, S.-H. Kim, A. I. Kingon, A. M. Rappe, and X. Hong, “Domain wall enabled steep slope switching in MoS2 transistors towards hysteresis- free operation”, npj 2D Mat. and Appl. 6, 77 (1–9) (2022).
  56. S. I. G. P. Mohamed, T. Zhang, Z. Jiang, A. M. Rappe, and S. Nejati, “One-Step Syn- thesis of Cationic Covalent Organic Frameworks One-Step Synthesis of Cationic Covalent Organic Frameworks”, J. Phys. Chem. Lett. 13, 10030–4 (2022).
  57. N. Hawthorne, S. Banerjee, Q. Moore, A. M. Rappe, and J. D. Batteas, “Studies of the Reactivity of Graphene Driven by Mechanical Distortions”, J. Phys. Chem. C 126, 17569–78 (2022).
  58. J. Kim, A. Kumar, Y. Qi, H. Takenaka, P. J. Ryan, D. Meyers, J.-W. Kim, A. Fernandez, Z. Tian, A. M. Rappe, J. M. LeBeau, and L. W. Martin, “Coupled polarization and nanodomain evolution underpins large electromechanical responses in relaxors”, Nat. Phys. 18 1502–9 (2022).
  59. M. Cabral, A. P. Brown, J. Bultitude, A. Britton, R. Brydson, T. Roncal-Herrero, D. A. Hall, S. J. Milne, A. M. Rappe, D. C. Sinclair, J. Zhang, Y. Li, “Structural investigation of the temperature-stable relaxor dielectric Ba0.8Ca0.2TiO3-Bi(Mg0.5Ti0.5)O3”, J. Eur. Ceram. Soc. 43, 362–9 (2023).
  60. D. Chakraborty, T. E. L. Smitshuysen, A. Kakekhani, S. P. F. Jespersen, S. Banerjee, A. Krabbe, N. Hagen, H. Silva, J. Just, C. D. Damsgaard, S. Helveg, A. M. Rappe, J. K. Nørskov, I. Chorkendorff, “Reversible Atomization and Nano-Clustering of Pt as a Strategy for Designing Ultra-Low-Metal-Loading Catalysts”, J. Phys. Chem. C, 126, 16194–203 (2022).
  61. J. Zhang, Y. Qi, and A. M. Rappe, “Developing a force field for the Ba1−xCaxZrO3 ferroelectric alloy: Prediction of a ferroelectric superlattice structure”, 105, 214204 (1– 8) (2022).
  62. Dai and A. M. Rappe, “First-principles calculation of ballistic current from electron- hole interaction”, Phys. Rev. B 104, 235203 (1–6) (2022).
  63. X. Zhao, M. L. Ball, A. Kakekhani, T. Liu, A. M. Rappe & Y. Loo, “A charge transfer framework that describes supramolecular interactions governing structure and properties of 2D perovskites.” Nat Commun 13, 3970 (2022). PDF
  64. Z. Jiang, A. M. Rappe, “Structure, Diffusion, and Stability of Lithium Salts in Aprotic Dimethyl Sulfoxide and Acetonitrile Electrolytes.” The Journal of Physical Chemistry C 2022 126 (25), 10266-10272. PDF
  65. S. Banerjee, A.M. Rappe, “Mechanochemical Molecular Migration on Graphene.” Journal of the American Chemical Society, vol. 144, no. 16, 2022, pp. 7181–88. PDF

    2021

  66. Z. Dai, A. M. Rappe, “First-Principles Calculation of Ballistic Current from Electron-Hole Interaction.” Physical Review. B, vol. 104, no. 23, 2021. PDF
  67. L. Gao, Z. Addison, E.J. Mele, A. M. Rappe, “Intrinsic Fermi-Surface Contribution to the Bulk Photovoltaic Effect.” Physical Review Research, vol. 3, no. 4, 2021. PDF
  68. Y. Sheng, I. Fina, M. Gospodinov, A. M. Schankler, A. M. Rappe, J. Fontcuberta, “Bulk Photovoltaic Effect in Hexagonal LuMnO3 Single Crystals.” Physical Review. B, vol. 104, no. 18, 2021. PDF
  69. Z. Jiang, A. M. Rappe, “Mechanistic Study of the Li–Air Battery with a Co 3 O 4 Cathode and Dimethyl Sulfoxide Electrolyte.” Journal of Physical Chemistry. C, vol. 125, no. 40, 2021, pp. 21873–81. PDF
  70. L. M. Garten, Z. Jiang, H. Paik, J. D. Perkins, A. Kakekhani, R. Fei, D. J. Werder, M. E. Holtz, D. S. Ginley, A. M. Rappe, D. G. Schlom, M. L. Staruch, “Stromataxic Stabilization of a Metastable Layered ScFeO 3 Polymorph.” Chemistry of Materials, vol. 33, no. 18, 2021, pp. 7423–31. PDF
  71. S. Banerjee, A. Kakekhani, R.B. Wexler, A. M. Rappe, “Mechanistic Insights into CO2 Electroreduction on Ni2P: Understanding Its Selectivity Toward Multicarbon Products.” ACS Catalysis, vol. 11, no. 18, 2021, pp. 11706–15. PDF
  72. S. Liu, L. Chua, A. A. Shamsabadi, P. Corcoran, A. Patra, M. C. Grady, M. Soroush, A. M. Rappe, “Oxygen-Initiated Free-Radical Polymerization of Alkyl Acrylates at High Temperatures.” Macromolecules, vol. 54, no. 17, 2021, pp. 7925–30. PDF
  73. L. Gao, L. Yadgarov, R. Sharma, R. Korobko, K. M. McCall, D. H. Fabini, C. C. Stoumpos, M. G. Kanatzidis, A. M. Rappe, O. Yaffe, “Metal Cation s Lone-Pairs Increase Octahedral Tilting Instabilities in Halide Perovskites.” Materials Advances, vol. 2, no. 14, 2021, pp. 461–4616. PDF
  74. Y. Qi, A. M. Rappe, “Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures.” Physical Review Letters, vol. 126, no. 21, 2021, pp. 217601–217601. PDF
  75. M. Menahem, Z. Dai, S. Aharon, R. Sharma, M. Asher, Y. Diskin-Posner, R. Korobko, A. M. Rappe, O. Yaffe, “Strongly Anharmonic Octahedral Tilting in Two-Dimensional Hybrid Halide Perovskites.” ACS Nano, vol. 15, no. 6, 2021, pp. 10153–62. PDF
  76. M. J. Schilcher, P. J. Robinson, D. J. Abramovitch, L. Z. Tan, A. M. Rappe, D. R. Reichman, D. A. Egger, “The Significance of Polarons and Dynamic Disorder in Halide Perovskites.” ACS Energy Letters, vol. 6, no. 6, 2021, pp. 2162–73. PDF
  77. L. Kronik, A. M. Rappe, “Hydrogen Freedom Linked to Perovskite Efficiency.” Nature Materials, vol. 20, no. 7, 2021, pp. 914–15. PDF
  78. L. Kronik, A. M. Rappe, “Hydrogen Freedom Linked to Perovskite Efficiency.” Nature Materials, vol. 20, no. 7, 2021, pp. 914–15. PDF
  79. Z. Dai, A. M. Schankler, L. Gao, L. Z. Tan, A. M. Rappe, “Phonon-Assisted Ballistic Current from First-Principles Calculations.” Physical Review Letters, vol. 126, no. 17, 2021, pp. 177403–177403. PDF
  80. A. M. Schankler, L. Gao, A. M. Rappe, “Large Bulk Piezophotovoltaic Effect of Monolayer 2H‑MoS2.” The Journal of Physical Chemistry Letters, vol. 12, no. 4, 2021, pp. 1244–49. PDF
  81. Y. Kim, S. Kim, A. Kakekhani, J. Park, J. Park, Y. Lee, H. Xu, S. Nagane, R. B. Wexler, D. Kim, S. H. Jo, L. Martinez-Sarti, P. Tan, A. Sadhanala, G. Park, Y. Kim, B. Hu, H. J. Bolink, S. Yoo, R. H. Friend, A. M. Rappe, T. Lee, “Comprehensive Defect Suppression in Perovskite Nanocrystals for High-Efficiency Light-Emitting Diodes.” Nature Photonics, vol. 15, no. 2, 2021, pp. 148–55. PDF

    2020

  82. M. Li, T. Qiu, A. C. Foucher, Z. Wang, D. Zhang, A. M. Rappe, E. A. Stach, E. Detsi, “Impact of Hierarchical Nanoporous Architectures on Sodium Storage in Antimony-Based Sodium-Ion Battery Anodes.” ACS Applied Energy Materials, vol. 3, no. 11, 2020, pp. 11231–41. PDF
  83. A. Kondori, Z. Jiang, M. Esmaeilirad, M. Tamadoni Saray, A. Kakekhani, K. Kucuk, P. Navarro Munoz Delgado, S. Maghsoudipour, J. Hayes, C. S. Johnson, C. U. Segre, R. Shahbazian-Yassar, A. M. Rappe, M. Asadi,“Kinetically Stable Oxide Overlayers on Mo3P Nanoparticles Enabling Lithium–Air Batteries with Low Overpotentials and Long Cycle Life.” Advanced Materials (Weinheim), vol. 32, no. 50, 2020. PDF
  84. B. Xu, Z. Fang, M. Sanchez-Martinez, J. W. F. Venderbos, Z. Ni, T. Qiu, K. Manna, K. Wang, J. Paglione, C. Bernhard C. Felser, E. J. Mele, A. G. Grushin, A. M. Rappe, L. Wu,“Optical Signatures of Multifold Fermions in the Chiral Topological Semimetal CoSi.” Proceedings of the National Academy of Sciences – PNAS, vol. 117, no. 44, 2020, pp. 27104–10. PDF
  85. R. Sharma, Z. Dai, L. Gao, T. M. Brenner, L. Yadgarov, J. Zhang, Y. Rakita, R. Korobko, A. M. Rappe, O. Yaffe, “Elucidating the Atomistic Origin of Anharmonicity in Tetragonal CH3NH3PbI3 with Raman Scattering.” Physical Review Materials, vol. 4, no. 9, 2020. PDF
  86. A. M. Burger, L. Gao, R. Agarwal, A. Aprelev, J. E. Spanier, A. M. Rappe, V. M. Fridkin, “Shift Photovoltaic Current and Magnetically Induced Bulk Photocurrent in Piezoelectric Sillenite Crystals.” Physical Review. B, vol. 102, no. 8, 2020, p. 1–. PDF
  87. E. Du, S. Gong, X. Tang, J. Chu, A. M. Rappe, C. Gong, “Ferroelectric Switching of Pure Spin Polarization in Two-Dimensional Electron Gas.” Nano Letters, vol. 20, no. 10, 2020, pp. 7230–36. PDF
  88. Liu, S., I. Grinberg, A. M. Rappe, ‘Multiscale Simulations of Domains in Ferroelectrics’, Domain Walls: From Fundamental Properties to Nanotechnology Concepts, Series on Semiconductor Science and Technology (Oxford, 2020; online edn, Oxford Academic, 22 Oct. 2020). PDF
  89. T. Qiu, L. Kronik, A. M. Rappe, “General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations.” Journal of Chemical Theory and Computation, vol. 16, no. 7, 2020, pp. 4327–36. PDF
  90. R. Sharma, M. Menahem, Z. Dai, L. Gao, T. M. Brenner, L. Yadgarov, J. Zhang, Y. Rakita, R. Korobko, I. Pinkas, A. M. Rappe, O. Yaffe, “Lattice Mode Symmetry Analysis of the Orthorhombic Phase of Methylammonium Lead Iodide Using Polarized Raman.” Physical Review Materials, vol. 4, no. 5, 2020. PDF
  91. M. A. Reyes-Martinez, P. Tan, A. Kakekhani, S. Banerjee, A. A. Zhumekenov, W. Peng, O. M. Bakr, A. M. Rappe, Y. L. Loo, “Unraveling the Elastic Properties of (Quasi)Two-Dimensional Hybrid Perovskites: A Joint Experimental and Theoretical Study.” ACS Applied Materials & Interfaces, vol. 12, no. 15, 2020, pp. 17881–92. PDF
  92. Z. Fang, H. Gao, J. W. F. Venderbos, A. M. Rappe, “Ideal Near-Dirac Triple-Point Semimetal in III-V Semiconductor Alloys.” Physical Review. B, vol. 101, no. 12, 2020, p. 1–. PDF
  93. H. Singh, R. Fei, Y. Rakita, M. Kulbak, D. Cahen, A. M. Rappe, A. I Frenkel, “Origin of the Anomalous Pb-Br Bond Dynamics in Formamidinium Lead Bromide Perovskites.” Physical Review. B, vol. 101, no. 5, 2020, p. 1–. PDF
  94. Z. Gao, S. Wang, J. Berry, Q. Zhang, J. Gebhardt, W. M. Parkin, J. Avila, H. Yi, C. Chen, S. Hurtado-Parra, M. Drndic, A. M. Rappe, D. J. Srolovitz, J. M. Kikkawa, Z. Luo, M. C. Asensio, F. Wang, A. T. C. Johnson, “Large-Area Epitaxial Growth of Curvature-Stabilized ABC Trilayer Graphene.” Nature Communications, vol. 11, no. 1, 2020, pp. 546–546. PDF
  95. R. Fei, L. Z. Tan, A. M. Rappe, “Shift-Current Bulk Photovoltaic Effect Influenced by Quasiparticle and Exciton.” Physical Review. B, vol. 101, no. 4, 2020, p. 1–. PDF
  96. Z. Zhou, Z. Jin, T. Qiu, A. M. Rappe, J. E. Subotnik, “A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial Crossings.” Journal of Chemical Theory and Computation, vol. 16, no. 2, 2020, pp. 835–46. PDF

    2019

  97. E. Tavakoli, A. Kakekhani, S. Kaviani, P. Tan, M. M. Ghaleni, M. A. Zaeem, A. M. Rappe, S. Nejati, “In Situ Bottom-up Synthesis of Porphyrin-Based Covalent Organic Frameworks.” Journal of the American Chemical Society, vol. 141, no. 50, 2019, pp. 19560–64. PDF
  98. R. B. Wexler, Y. Qi, A. M. Rappe, “Sr-Induced Dipole Scatter in BaxSr1−xTiO3: Insights from a Transferable-Bond Valence-Based Interatomic Potential.” Physical Review. B, vol. 100, no. 17, 2019, p. 174109–. PDF
  99. S. Laki, A. A. Shamsabadi, H. Riazi, M. C. Grady, A. M. Rappe, M. Soroush, “Experimental and Mechanistic Modeling Study of Self-Initiated High-Temperature Polymerization of Ethyl Acrylate.” Industrial & Engineering Chemistry Research, vol. 59, no. 6, 2020, pp. 2621–30. PDF
  100. O. Shafir, J. Yang, A. M. Rappe, I. Grinberg, “Ferroelectric Barium Titanate Derivatives Containing Mo and Mg for Transparent Photovoltaic Applications.” Journal of Applied Physics, vol. 126, no. 17, 2019, p. 174101–. PDF
  101. H. Riazi, A. Arabi Shamsabadi, M. Grady, A. Rappe, M. Soroush, “Method of Moments Applied to Most-Likely High-Temperature Free-Radical Polymerization Reactions.” Processes, vol. 7, no. 10, 2019, p. 656–. PDF
  102. F. Yang, J. Yang, M. P. de Boer, R. W. Carpick, A. M. Rappe, D. J. Srolovitz,“Mechanochemical Effects of Adsorbates at Nanoelectromechanical Switch Contacts.” ACS Applied Materials & Interfaces, vol. 11, no. 42, 2019, pp. 39238–47. PDF
  103. E. Meirzadeh, D. V. Christensen, E. Makagon, H. Cohen, I. Rosenhek-Goldian, E. H. Morales, A. Bhowmik, J. M. G. Lastra, A. M. Rappe, D. Ehre, M. Lahav, N. Pryds, I. Lubomirsky, “Surface Pyroelectricity in Cubic SrTiO3.” Advanced Materials (Weinheim), vol. 31, no. 44, 2019. PDF
  104. L. Z. Tan, A. M. Rappe, “Upper limit on shift current generation in extended systems”, Phys. Rev. B, 100,085102,(2019). PDF
  105. A. V. Cohen, D. A. Egger, A. M. Rappe, L. Kronik, “Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3”, J. Phys. Chem. Lett., 10, 4490–4498, (2019). PDF
  106. Z. Ji, G. Liu, Z. Addison, P. Yu, Z. Liu, W. Liu, H. Gao, A. M. Rappe, C. L. Kane, E. J. Mele, R. Agarwal, “Spatially dispersive circular photogalvanic effect in a Weyl semimetal”, Nat. Mater., 1, (2019). PDF
  107. H. Gao, J. W. F. Venderbos, Y. Kim, A. M. Rappe, “Topological semimetals from first-principles”, Annu. Rev. Mater. Sci., 49, 153–183, (2019). PDF
  108. T. Qiu, M. Barzilay, Y. Ivry, “Epitaxial TiOx Surface in Ferroelectric BaTiO3: Native Structure and Dynamic Patterning at the Atomic Scale”, Adv. Func. Mat., 1902549, (2019). PDF
  109. X. Li, T. Qiu, J. Zhang, E. Baldini, K. A. Nelson, A. M. Rappe, “Terahertz field-induced ferroelectricity in quantum paraelectric SrTiO3“, Science, 6445, 1079–1082, (2019). PDF
  110. A. Kakekhani, R. Katti, A. M. Rappe, “Water in Hybrid Perovskites: Bulk MAPbI3 Degradation via Super-Hydrous Phase”, APL Mater., 7, 41112, (2019). PDF
  111. J. Kim, H. Takenaka, Y. Qi, R. Gao, S. Saremi, A. M. Rappe, L. W. Martin, A. R. Damodaran, A. Fernandez, M. R. McCarter, L. Chung, “Epitaxial Strain Control of relaxor ferroelectric Phase Evolution”, Adv. Mat., 1901060, (2019). PDF
  112. P. Agrawal, M. Campanini, A. M. Rappe, S. Liu, V. Grillo, C. Hebert, R. Erni, D. Passerone, M. D. Rossell, “Structure and properties of edge dislocations in BiFeO3“, Phys. Rev. Mat., 3, 34410, (2019). PDF
  113. R. Xu, S. Saremi, R. Gao, J. Wang, Z. Hong, H. Lu, A. Ghosh, E. Bonturim, Z. Chen, S. Pandya, A. M. Rappe, L. W. Martin, S. Liu, “Kinetic control of Tunable Multi-State Switching in Ferroelectric Thin Films”, Nat. Commun., 10, 1282, (2019). PDF
  114. P. Hu, S. Hu, Y. Huang, J. R. Reimers, Y. Li, A. Stroppa, A. M. Rappe, W. Ren, “Bioferroelectric properties of glycine crystals”, J. Phys. Chem. Lett., 10, 1319–1324, (2019). PDF
  115. L. Z. Tan, A. M. Rappe, “Effect of wavefunction delocalization on shift current generation”, J. Phys: Cond Matt, 31, 84002, (2019). PDF
    1. . Wexler, T. Qiu, A. M. Rappe, “Automatic prediction of surface phase diagrams using ab initio grand canonical Monte Carlo”, J. Phys. Chem. C, 123, 2321–2328, (2019). PDF

  116. 2018

  117. J. Gebhardt, A. M. Rappe, “Mix and match: organic and inorganic ions in the perovskite lattice”, Adv. Mater., 1802697, (2018). PDF
  118. J. Gebhardt, A. M. Rappe, “Big data approach for effective ionic radii”, Comput. Phys. Commun., 237, 238–243, (2018). PDF
  119. A. Bernasconi, K. Page, Z. Dai, L. Z. Tan, A. M. Rappe, L. Malavasi, “Ubiquitous Short-range Distortion of Hybrid Perovskites and Hydrogen Bonding Role: the MAPbCl3 Case”, J. Phys. Chem. C, 122, 28265–28272, (2018). PDF
  120. M. Z. Mayers, L. Z. Tan, D. A. Egger, A. M. Rappe, D. R. Reichman, “How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites”, Nano Lett., 18, 8041–8046, (2018). PDF
  121. M. Soroush, A. M. Rappe, “Theoretical Insights Into Chain Transfer Reactions of Acrylates”, Elsevier Monograph: Computational Quantum Chemistry: Insights into Polymerization Reactions, 135–193, (2018). PDF
  122. S. Srinivasan, A. M. Rappe, M. Soroush, “Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates”, Elsevier Monograph: Computational Quantum Chemistry: Insights into Polymerization Reactions, 99–134, (2018). PDF
  123. K. Alberi, M. B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. L. Green, M. G. Kanatzidis, M. F. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. S. Toberer, V. Stevanovic, A. Walsh, N. Park, A. Aspuru-Guzik, D. P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. W. Martin, A. M. Rappe, S. Wei, J. Perkins, “The 2019 materials by design roadmap Section II.2g – Functional Ceramic Materials”, J. Phys. D: Appl. Phys., 52, 13001, (2018). PDF
  124. A. M. Rappe, “Ionic gating drives correlated insulator–metal transition”, PNAS, 115, 9655–9657, (2018). PDF
  125. J. Gebhardt, A. M. Rappe, “Doping of BiFeO3: A comprehensive study on substitutional doping”, Phys. Rev. B, 98, 125202, (2018). PDF
  126. H. Gao, Y. Kim, J. W. F. Venderbos, C. L. Kane, E. J. Mele, A. M. Rappe, W. Ren, “Dirac-Weyl semimetal: Coexistence of Dirac and Weyl fermions in polar hexagonal ABC crystals”, Phys. Rev. Lett., 121, 106404, (2018). PDF
  127. J. P. H. Rivett, L. Z. Tan, M. B. Price, S. A. Bourelle, N. J. L. K. Davis, J. Xiao, Y. Zou, R. Middleton, B. Sun, A. M. Rappe, D. Credgington, F. Deschler, “Long-lived polarization memory in the electronic states of lead-halide perovskites from local structural dynamics”, Nat. Commun., 9, 3531, (2018). PDF
  128. B. J. Wieder, B. Bradlyn, Z. Wang, J. Cano, Y. Kim, H. S. Kim, A. M. Rappe, C. L. Kane, B. A. Bernevig, “Wallpaper Fermions and the nonsymmorphic Dirac Insulator”, Science, 361, 246–251, (2018). PDF
  129. L. You, F. Zheng, L. Fang, Y. Zhou, L. Z. Tan, Z. Zhang, G. Ma, D. Schmidt, A. Rusydi, L. Wang, L. Chang, A. M. Rappe, J. Wang, “Enhancing ferroelectric photovoltaic effect by polar order engineering”, Sci. Adv, 4, eaat3438, (2018). PDF
  130. J. Gebhardt, A. M. Rappe, “Transition Metal Inverse-Hybrid Perovskites”, J. Mater. Chem. A, 6, 14560–14565, (2018). PDF
  131. S. Gong, F. Zheng, A. M. Rappe, “Phonon influence on bulk photovoltaic effect in the ferroelectric semiconductor GeTe”, Phys. Rev. Lett., 121, 17402, (2018). PDF
  132. H. Takenaka, I. Grinberg, A. M. Rappe, “Seeing the forest and the trees”, Nat. Mater., 17, 657, (2018). PDF
  133. F. Liu, I. Fina, G. Sauthier, F. S. chez, A. M. Rappe, J. Fontcuberta, “Control of the polarization of ferroelectric capacitors by the concurrent action of light and adsorbates”, ACS Appl. Mater. Interfaces., 10, 23968–23975, (2018). PDF
  134. 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. Sher, M. C. Hoffmann, D. Zhu, H. T. 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, A. M. Lindenberg, “Reply to “Comment on ‘Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO3’ ””, Phys. Rev. B, 97, 226102, (2018). PDF
  135. H. Tan, H. Takenaka, C. Xu, W. Duan, I. Grinberg, A. M. Rappe, “First-principles studies of the local structure and relaxor behavior of Pb(Mg1/3Nb2/3O3-PbTiO3-derived ferroelectric perovskite solid solutions”, Phys. Rev. B, 97, 174101, (2018). PDF
  136. J. Yang, Y. Qi, H. S. Kim, A. M. Rappe, “Mechanism of benzene tribopolymerization on the RuO2(110) surface mechanical force driven reactions”, Phys. Rev. Appl., 9, 44038, (2018). PDF
  137. A. B. Laursen, R. 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, 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
  138. D. A. Egger, A. Bera, D. Cahen, G. Hodes, T. Kirchartz, L. Kronik, R. Lovrincic, A. M. Rappe, D. R. Reichman, O. Yaffe, “What remains unexplained about the properties of halide perovskites?”, Adv. Mater., 30, 1800691, (2018). PDF
  139. R. Wexler, J. M. Martirez, A. M. Rappe, “Chemical Pressure-Driven Enhancement of the HER Activity of Ni2P(0001) via Nonmetal Surface Doping”, J. Am. Chem. Soc., 140, 4678–4683, (2018). PDF
  140. J. Gebhardt, A. M. Rappe, “Design of Metal-Halide Inverse-Hybrid Perovskites”, J. Phys. Chem. C, 122, 13872–13883, (2018). PDF
  141. Z. Gao, Q. Zhang, C. H. Naylor, Y. Kim, I. H. Abidi, J. Ping, P. Ducos, J. Zauberman, M. Zhao, A. M. Rappe, Z. Luo, L. Ren, A. T. C. Johnson, “Crystalline Bilayer Graphene with Preferential stacking from Ni-Cu Gradient Alloy”, ACS Nano, 12, 2275–2282, (2018). PDF
  142. S. Sarkar, J. Yang, L. Z. Tan, A. M. Rappe, L. Kronik, “Molecule-adsorbed topological insulator and metal surfaces: a comparative first-principles study”, Chem. Mater., 30, 1849–1855, (2018). PDF
  143. J. Yang, L. Z. Tan, A. M. Rappe, “Hybrid functional pseudopotentials”, Phys. Rev. B, 97, 85130, (2018). PDF
  144. L. Debbichi, S. Lee, H. Cho, A. M. Rappe, K. Hong, M. S. Jang, H. Kim, “Mixed Valence Perovskite Cs2Au2I6: A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency”, Adv. Mater., 30, 1707001, (2018). PDF
  145. R. Agarwal, N. M. Krook, M. Ren, L. Z. Tan, W. Liu, A. M. Rappe, R. Agarwal, “Anion Exchange via Atomic Templating in II-VI Semiconducting Nanostructures”, Nano Lett., 18, 1620–1627, (2018). PDF
  146. T. Qiu, B. Tu, D. Saldana-Greco, A. M. Rappe, “Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3”, ACS Catal., 8, 2218–2224, (2018). PDF
  147. Y. Qi, S. Liu, A. M. Lindenberg, A. M. Rappe, “Ultrafast electric field pulse control of giant temperature change in ferroelectrics”, Phys. Rev. Lett., 120, 55901, (2018). PDF
  148. J. S. Lim, D. Saldana-Greco, A. M. Rappe, “Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12”, Phys. Rev. B, 97, 45115, (2018). PDF
  149. H. Riazi, A. A. Shamsabadi, P. Corcoran, M. C. Grady, A. M. Rappe, M. Soroush, “On the Thermal Self-Initiation Reaction of n-Butyl Acrylate in Free-Radical Polymerization”, Processes, 6, 3, (2018). PDF

    2017

  150. H. Riazi, A. A. Shamsabadi, M. C. Grady, A. M. Rappe, M. Soroush, “Experimental and Theoretical Study of the Self-Initiation Reaction of Methyl Acrylate in Free-Radical Polymerization”, Ind. Eng. Chem. Res, 57, 532–539, (2017). PDF
  151. J. Gebhardt, A. M. Rappe, “Accuracy and Transferability of Ab Initio Electronic Band Structure Calculations for Doped BiFeO3”, J. Phys. Conf. Ser., 921, 12009, (2017). PDF
  152. M. Isarov, L. Z. Tan, J. Tilchin, F. T. Rabouw, M. I. Bodnarchuk, R. J. A. v. Dijk-Moes, R. Carmi, Y. Barak, A. Kostadinov, I. Meir, D. Vanmaekelbergh, M. V. Kovalenko, A. M. Rappe, E. Lifshitz, “Polarized emission in II-VI and perovskite colloidal quantum dots”, J. Phys. B: At. Mol. Opt. Phys., 50, 214001, (2017). PDF
  153. J. Gebhardt, A. M. Rappe, “Adding to the Perovskite Universe – Inverse-Hybrid Perovskites”, ACS Energy Lett., 2, 2681–2685, (2017). PDF
  154. R. Wexler, J. M. Martirez, A. M. Rappe, “Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces”, ACS Catal., 7, 7718–7725, (2017). PDF
  155. C. J. Hawley, L. Wu, G. Xiao, I. Grinberg, A. M. Rappe, P. K. Davies, 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, 54117, (2017). PDF
  156. C. H. Naylor, W. M. Parkin, Z. Gao, J. Berry, S. Zhou, Q. Zhang, J. B. McClimon, L. Z. Tan, C. E. Kehayias, M. Zhao, R. S. Gona, R. W. Carpick, A. M. Rappe, D. J. Srolovitz, M. Drndic, A. T. C. Johnson, “Synthesis and Physical Properties of Phase-Engineered Transition Metal Dichalcogenide Monolayer Heterostructures”, ACS Nano, 11, 8619–8627, (2017). PDF
  157. “Ferroelectricity and Spin-Orbit Coupling in Organic-Inorganic Perovskite Halides”, Publisher: CRC Press, Taylor & Francis Group, NA, (2017). PDF
  158. X. Wu, L. Z. Tan, X. Shen, T. Hu, K. Miyata, M. T. 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, A. M. Lindenberg, “Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites”, Sci. Adv, 3, e1602388, (2017). PDF
  159. J. Tao, F. Zheng, J. Gebhardt, J. P. Perdew, A. M. Rappe, “Screened van der Waals correction to density functional theory for solids”, Phys. Rev. Mater., 1, 20802, (2017). PDF
  160. C. Paduani, 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
  161. A. M. Rappe, I. Grinberg, J. E. Spanier, “Getting a charge out of hybrid perovskites”, PNAS, 114, 7191–7193, (2017). PDF
  162. M. Isarov, L. Z. Tan, M. I. Bodnarchuk, M. V. Kovalenko, A. M. Rappe, E. Lifshitz, “Rashba Effect in a Single Colloidal CsPbBr3 Perovskite Nanocrystal Detected by Magneto-Optical Measurements”, Nano Lett., 17, 5020–5026, (2017). PDF
  163. H. Takenaka, I. Grinberg, S. Liu, A. M. Rappe, “The Slush Structures in Single Crystal Relaxors”, Nature, 546, 391, (2017). PDF
  164. J. E. Spanier, V. Fridkin, A. M. Rappe, A. R. Akbashev, A. Polemi, Y. Qi, Z. Gu, S. Young, C. J. Hawley, D. Imbrenda, G. Xiao, A. L. Bennett-Jackson, C. L. Johnson, “Reply to ‘Reconsidering the Shockley–Queisser limit of a ferroelectric insulator device’”, Nat. Photonics, 330, (2017). PDF
  165. H. Lu, S. Liu, Z. Ye, S. Yasui, H. Funakubo, A. M. Rappe, A. Gruverman, “Asymmetry in mechanical polarization switching”, Appl. Phys. Lett., 110, 222903, (2017). PDF
  166. A. R. Damodaran, S. Pandya, Y. Qi, S. 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, L. W. Martin, “Large polarization gradients and temperature-stable responses in compositionally-graded ferroelectrics”, Nat. Commun., 8, 14961, (2017). PDF
  167. 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. Pimenta, L. E. Brus, “Local Polar Fluctuations in Lead Halide Perovskite Crystals”, Phys. Rev. Lett., 118, 136001, (2017). PDF
  168. L. Z. Tan, F. Zheng, 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
  169. J. Gebhardt, Y. Kim, A. M. Rappe, “Influence of the Dimensionality and Organic Cation on Crystal and Electronic Structure of Organometalic Halide Perovskites”, J. Phys. Chem. C, 121, 6569–6574, (2017). PDF
  170. S. Liu, F. Zheng, A. M. Rappe, “Giant bulk photovoltaic effect in vinylene-linked hybrid heterocyclic polymer”, J. Phys. Chem. C, 121, 6500–6507, (2017). PDF
  171. C. H. Naylor, W. M. Parkin, Z. Gao, H. Kang, M. Noyan, R. Wexler, L. Z. Tan, Y. Kim, C. E. Kehayias, F. Streller, Y. R. Zhou, R. W. Carpick, Z. Luo, Y. W. Park, A. M. Rappe, M. Drndic, J. M. Kikkawa, A. T. C. Johnson, “Large-area Synthesis of High-quality Monolayer 1T’-WTe2 Flakes”, 2D MATER., 4, 21008, (2017). PDF
  172. F. Zheng, J. Tao, A. M. Rappe, “Frequency-dependent dielectric function of semiconductors with application to physisorption”, Phys. Rev. B, 95, 35203, (2017). PDF

    2016

  173. H. D. Kim, J. Yang and A. M. Rappe, “Adsorption of Benzene on the RuO2(110) Surface”, J. Phys. Chem. C 121, pp 1585-1590 (2016). PDF
  174. 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
  175. L. W. Martin and A. M. Rappe, “Thin-film ferroelectric materials and their applications”, Nat. Rev. Mats. 2, 16087(1-14) (2016). PDF
  176. 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
  177. 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
  178. 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
  179. 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
  180. 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
  181. 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
  182. 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
  183. 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
  184. 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
  185. C. Paduani and A. M. Rappe, “Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials”, J. Phys. Chem. 120, 6493-6499 (2016). PDF
  186. R. B. Wexler, J. Martirez, and A. M. Rappe, “Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides”, Chem. Mater. 28, 5365-5372 (2016). PDF
  187. 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
  188. S. Liu, I. Grinberg and A. M. Rappe, “Intrinsic ferroelectric switching from first principles”, Nature 534, 360-363 (2016). PDF
  189. 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
  190. 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
  191. 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
  192. 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
  193. 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
  194. 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
  195. 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
  196. 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
  197. 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
  198. 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
  199. 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
  200. D. A. Egger, A. M. Rappe and L. Kronik, “Hybrid Organic-Inorganic Perovskites on the Move”, Acc. Chem. Res. 49, 573-581 (2016). PDF
  201. S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, “Strain-Induced Ferroelectric Topological Insulator”, Nano. Lett. 16, 1663-1668 (2016). PDF
  202. 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
  203. 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
  204. 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
  205. 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

    2015

  206. 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
  207. 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
  208. 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
  209. 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
  210. 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
  211. 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
  212. 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
  213. 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
  214. 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
  215. 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
  216. 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
  217. 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
  218. 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
  219. 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
  220. 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. 275102(1-11) (2015). PDF
  221. 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
  222. 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
  223. 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
  224. 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
  225. F. Wang , and A. M. Rappe, “First-principles calculation of the bulk photovoltaic effect in KNbO3 and (K,Ba)(Ni,Nb)O3-?“, Phys. Rev. B 91, 165124(1-11) (2015). PDF
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. 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

    2014

  232. 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
  233. 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
  234. H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, “Computational Studies of Lead-based Relaxor Ferroelectrics”, Ferroelectrics 469, 1 (2014). PDF
  235. 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. A118, 9310 (2014). PDF
  236. 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
  237. 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
  238. 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
  239. 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
  240. L. Jiang, D. Saldana-Greco, J. T. Schick, and A. M. Rappe, “Enhanced charge ordering transition in doped CaFeO3through steric templating”, Phys. Rev. B 89, 235106 (2014). PDF
  241. 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
  242. 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
  243. J. T. Schick, L. Jiang, D. Saldana-Greco, and A. M. Rappe, “Coupling between octahedral rotations and local polar displacements in WO3/ReO3 superlattices”, Phys. Rev. B 89, 195304 (2014). PDF
  244. 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
  245. 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
  246. 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
  247. 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
  248. 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
  249. 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

    2013

  250. 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
  251. 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
  252. 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
  253. 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
  254. 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
  255. 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
  256. 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
  257. 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
  258. 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
  259. 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

    2012

  260. L. Jiang, M. A. M. 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 Success137-46 (2012). PDF
  261. 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
  262. 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
  263. 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
  264. 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
  265. M. A. M. 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
  266. 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
  267. 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
  268. 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
  269. 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
  270. S. Kim, M. Rutenberg-Schoenberg, and A. M. Rappe, “Kinetics of palladium particles on LiNbO3: an origin of the polarization-dependent catalysis”, MRS Proceedings 1397, 12-01 (1-7) (2012). PDF

    2011

  271. 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
  272. 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
  273. 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
  274. 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
  275. 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
  276. 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
  277. 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
  278. 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
  279. 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
  280. 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
  281. 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
  282. 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

    2010-2005

  283. 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
  284. 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
  285. 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
  286. 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
  287. 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
  288. 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
  289. 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
  290. 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
  291. 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
  292. 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
  293. J. W. Bennett, I. Grinberg, and A. M. Rappe, “Effect of substituting of S for O: The sulfide perovskite BaZrS3investigated with density functional theory”, Phys. Rev. B 79, 235115 (1-6) (2009). PDF
  294. 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
  295. 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
  296. 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
  297. 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
  298. 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
  299. 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
  300. 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
  301. 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
  302. 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
  303. 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
  304. 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
  305. 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
  306. 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
  307. 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
  308. 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
  309. 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
  310. 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
  311. 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 e x e 0.1): Redox controlled ingress and egress of palladium in a perovskite”, Chem. Mater. 19, 1418-26 (2007). PDF
  312. 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
  313. 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
  314. 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
  315. I. Grinberg and A. M. Rappe, “First principles calculations, crystal chemistry and properties of ferroelectric perovskites”, Phase Transitions 80, 351-68 (2007). PDF
  316. 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
  317. 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
  318. 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
  319. 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
  320. 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
  321. 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
  322. 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 PbTiO3films”, Phys. Rev. Lett. 96, 127601 (1-4) (2006). PDF
  323. 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 BaTiO3nanowires”, Nano Lett. 6, 735-9 (2006). PDF
  324. 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
  325. 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
  326. 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

    2005-2000

  327. 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
  328. 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
  329. 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
  330. 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
  331. 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
  332. 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
  333. 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
  334. I. Grinberg and A. M. Rappe, “Silver solid solution piezoelectrics”, Appl. Phys. Lett. 85, 1760-2 (2004). PDF
  335. 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
  336. P. Juhas, 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
  337. 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
  338. 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
  339. 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
  340. E. J. Walter and A. M. Rappe, “Coadsorption of methyl radicals and oxygen on Rh (111)”, Surf. Sci. 549, 265-72 (2004). PDF
  341. 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
  342. R. P. Kauffman and A. M. Rappe, “Vacancies below the (111) surface of Pd”, Phys. Rev. B 67, 085403 (1-6) (2003). PDF
  343. P. Juhas, 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
  344. I. Grinberg and A. M. Rappe, “Ab initio study of silver niobate”, AIP Conf. Proc. 677, 130-8 (2003). PDF
  345. 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
  346. 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
  347. 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
  348. I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, “CO on Pt(111) puzzle: A possible solution”, J. Chem. Phys. 117, 2264-2270 (2002). PDF
  349. 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
  350. C. L. Rogers and A. M. Rappe, “Geometric formulation of quantum stress fields”, Phys. Rev. B 65, 224117 (1-8) (2002). PDF
  351. V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, “Local Structure of PZT”, AIP Conf. Proc. 626, 26-35 (2002). PDF
  352. 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
  353. 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
  354. 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
  355. 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
  356. S. P. Lewis and A. M. Rappe, “Controlling adsorbate vibrational lifetimes using superlattices”, Phys. Rev. B 63085402 (1-5) (2001). PDF
  357. C. L. Rogers and A. M. Rappe, “Unique quantum stress fields”, AIP Conf. Proc. 582, 91-96 (2001). PDF
  358. 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
  359. 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

    2000-1995

  360. 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
  361. 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
  362. I. Grinberg, N. J. Ramer, and A. M. Rappe, “Transferable relativistic Dirac-Slater pseudopotentials”, Phys. Rev. B 62, 2311-2314 (2000). PDF
  363. 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
  364. 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
  365. 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
  366. 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
  367. E. J. Walter and A. M. Rappe, “Accurate and efficient determination of chemisorption energies using pseudopotentials,”, Surf. Sci. 427-428, 11-14 (1999). PDF
  368. N. J. Ramer and A. M. Rappe, “Designed Nonlocal Pseudopotentials for Enhanced Transferability”, Phys. Rev. B 59, 12471-12478 (1999). PDF
  369. 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
  370. 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
  371. 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
  372. 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
  373. 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
  374. 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
  375. 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
  376. 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
  377. B. Kralik, A. M. Rappe, and S. G. Louie, “Variational Monte Carlo calculation of the spin gap in the v=1 quantum Hall liquid”, Phys. Rev. B 56, 4760-71 (1997). PDF
  378. 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
  379. S. P. Lewis and A. M. Rappe, “Substrate-adsorbate coupling in CO-adsorbed copper”, Phys. Rev. Lett. 77, 5241-4 (1996). PDF
  380. S. P. Lewis and A. M. Rappe, “Bonding and vibrational properties of CO-adsorbed copper”, Symposium Mater. Res. Soc. 391-399 (1996). PDF
  381. 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
  382. B. Kralik, A. M. Rappe, and S. G. Louie, “Theory of the spin-flip excitations in the v=1 quantum Hall liquid”, Phys. Rev. B Rapid Comm. 52, 11626-9 (1995). PDF
  383. B. Kralik, 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
  384. 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

    1994 & Before

  385. 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
  386. 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
  387. 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. B10, 322-7 (1993). PDF
  388. 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
  389. 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
  390. 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
  391. 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
  392. 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
  393. 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
  394. 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
  395. 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
  396. 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
  397. 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
  398. 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
  399. 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
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