Publications
2022
| 342 | 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 |
| 341 | 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 |
| 340 | 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
| 339 | Z. Dai, A. M. Rappe, “First-Principles Calculation of Ballistic Current from Electron-Hole Interaction.” Physical Review. B, vol. 104, no. 23, 2021. PDF |
| 338 | 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 |
| 337 | 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 |
| 336 | 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 |
| 335 | 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 |
| 334 | 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 |
| 333 | 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 |
| 332 | 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 |
| 331 | 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 |
| 330 | 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 |
| 329 | 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 |
| 328 | L. Kronik, A. M. Rappe, “Hydrogen Freedom Linked to Perovskite Efficiency.” Nature Materials, vol. 20, no. 7, 2021, pp. 914–15. PDF |
| 328 | L. Kronik, A. M. Rappe, “Hydrogen Freedom Linked to Perovskite Efficiency.” Nature Materials, vol. 20, no. 7, 2021, pp. 914–15. PDF |
| 327 | 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 |
| 326 | 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 |
| 325 | 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
| 324 | 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 |
| 323 | 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 |
| 322 | 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 |
| 321 | 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 |
| 320 | 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 |
| 319 | 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 |
| 318 | 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 |
| 317 | 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 |
| 316 | 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 |
| 315 | 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 |
| 314 | 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 |
| 313 | 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 |
| 312 | 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 |
| 311 | 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 |
| 310 | 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
| 309 | 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 |
| 308 | 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 |
| 307 | 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 |
| 306 | 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 |
| 305 | 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 |
| 304 | 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 |
| 303 | 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 |
| 302 | L. Z. Tan, A. M. Rappe, “Upper limit on shift current generation in extended systems”, Phys. Rev. B, 100,085102,(2019). PDF |
| 301 | 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 |
| 300 | 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 |
| 299 | 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 |
| 298 | 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 |
| 297 | 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 |
| 296 | A. Kakekhani, R. Katti, A. M. Rappe, “Water in Hybrid Perovskites: Bulk MAPbI3 Degradation via Super-Hydrous Phase”, APL Mater., 7, 41112, (2019). PDF |
| 295 | 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 |
| 294 | 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 |
| 293 | 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 |
| 292 | 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 |
| 291 | L. Z. Tan, A. M. Rappe, “Effect of wavefunction delocalization on shift current generation”, J. Phys: Cond Matt, 31, 84002, (2019). PDF |
| 290 | R. 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 |
2018
| 289 | J. Gebhardt, A. M. Rappe, “Mix and match: organic and inorganic ions in the perovskite lattice”, Adv. Mater., 1802697, (2018). PDF |
| 288 | J. Gebhardt, A. M. Rappe, “Big data approach for effective ionic radii”, Comput. Phys. Commun., 237, 238–243, (2018). PDF |
| 287 | 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 |
| 286 | 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 |
| 285 | 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 |
| 284 | 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 |
| 283 | 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 |
| 282 | A. M. Rappe, “Ionic gating drives correlated insulator–metal transition”, PNAS, 115, 9655–9657, (2018). PDF |
| 281 | J. Gebhardt, A. M. Rappe, “Doping of BiFeO3: A comprehensive study on substitutional doping”, Phys. Rev. B, 98, 125202, (2018). PDF |
| 280 | 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 |
| 279 | 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 |
| 278 | 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 |
| 277 | 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 |
| 276 | J. Gebhardt, A. M. Rappe, “Transition Metal Inverse-Hybrid Perovskites”, J. Mater. Chem. A, 6, 14560–14565, (2018). PDF |
| 275 | 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 |
| 274 | H. Takenaka, I. Grinberg, A. M. Rappe, “Seeing the forest and the trees”, Nat. Mater., 17, 657, (2018). PDF |
| 273 | 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 |
| 272 | 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 |
| 271 | 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 |
| 270 | 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 |
| 269 | 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 |
| 268 | 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 |
| 267 | 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 |
| 266 | J. Gebhardt, A. M. Rappe, “Design of Metal-Halide Inverse-Hybrid Perovskites”, J. Phys. Chem. C, 122, 13872–13883, (2018). PDF |
| 265 | 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 |
| 264 | 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 |
| 263 | J. Yang, L. Z. Tan, A. M. Rappe, “Hybrid functional pseudopotentials”, Phys. Rev. B, 97, 85130, (2018). PDF |
| 262 | 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 |
| 261 | 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 |
| 260 | 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 |
| 259 | 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 |
| 258 | 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 |
| 257 | 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
| 256 | 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 |
| 255 | 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 |
| 254 | 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 |
| 253 | J. Gebhardt, A. M. Rappe, “Adding to the Perovskite Universe – Inverse-Hybrid Perovskites”, ACS Energy Lett., 2, 2681–2685, (2017). PDF |
| 252 | 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 |
| 251 | 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 |
| 250 | 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 |
| 249 | “Ferroelectricity and Spin-Orbit Coupling in Organic-Inorganic Perovskite Halides”, Publisher: CRC Press, Taylor & Francis Group, NA, (2017). PDF |
| 248 | 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 |
| 247 | 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 |
| 246 | 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 |
| 245 | A. M. Rappe, I. Grinberg, J. E. Spanier, “Getting a charge out of hybrid perovskites”, PNAS, 114, 7191–7193, (2017). PDF |
| 244 | 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 |
| 243 | H. Takenaka, I. Grinberg, S. Liu, A. M. Rappe, “The Slush Structures in Single Crystal Relaxors”, Nature, 546, 391, (2017). PDF |
| 242 | 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 |
| 241 | 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 |
| 240 | 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 |
| 239 | 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 |
| 238 | 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 |
| 237 | 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 |
| 236 | 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 |
| 235 | 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 |
| 234 | 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
| 233 | 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 |
| 232 | 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 |
| 231 | L. W. Martin and A. M. Rappe, “Thin-film ferroelectric materials and their applications”, Nat. Rev. Mats. 2, 16087(1-14) (2016). PDF |
| 230 | 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 |
| 229 | 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 |
| 228 | 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 |
| 227 | 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 |
| 226 | 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 |
| 225 | 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 |
| 224 | 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 |
| 223 | 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 |
| 222 | 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 |
| 221 | C. Paduani and A. M. Rappe, “Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials”, J. Phys. Chem. 120, 6493-6499 (2016). PDF |
| 220 | R. B. Wexler, J. Martirez, and A. M. Rappe, “Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides”, Chem. Mater. 28, 5365-5372 (2016). PDF |
| 219 | 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 |
| 218 | S. Liu, I. Grinberg and A. M. Rappe, “Intrinsic ferroelectric switching from first principles”, Nature 534, 360-363 (2016). PDF |
| 217 | 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 |
| 216 | 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 |
| 215 | 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 |
| 214 | 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 |
| 213 | 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 |
| 212 | 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 |
| 211 | 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 |
| 210 | 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 |
| 209 | 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 |
| 208 | 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 |
| 207 | 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 |
| 206 | D. A. Egger, A. M. Rappe and L. Kronik, “Hybrid Organic-Inorganic Perovskites on the Move”, Acc. Chem. Res. 49, 573-581 (2016). PDF |
| 205 | S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, “Strain-Induced Ferroelectric Topological Insulator”, Nano. Lett. 16, 1663-1668 (2016). PDF |
| 204 | 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 |
| 202 | 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 |
| 201 | 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
| 200 | 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 |
| 199 | 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 |
| 198 | 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 |
| 197 | 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 |
| 196 | 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 |
| 195 | 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 |
| 194 | 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 |
| 193 | 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 |
| 192 | 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 |
| 191 | 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 |
| 190 | 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 |
| 189 | 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 |
| 188 | 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 |
| 187 | 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 |
| 186 | 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 |
| 185 | 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 |
| 184 | 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 |
| 183 | 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 |
| 182 | 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 |
| 181 | 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 |
| 180 | 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 |
| 179 | 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 |
| 178 | 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 |
| 177 | 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 |
| 176 | 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 |
| 175 | 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
| 174 | 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 |
| 173 | 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 |
| 172 | H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, “Computational Studies of Lead-based Relaxor Ferroelectrics”, Ferroelectrics 469, 1 (2014). PDF |
| 171 | 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 |
| 170 | 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 |
| 169 | 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 |
| 168 | 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 |
| 167 | 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 |
| 166 | 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 |
| 165 | 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 |
| 164 | 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 |
| 163 | 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 |
| 162 | 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 |
| 161 | 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 |
| 160 | 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 |
| 159 | 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 |
| 158 | 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 |
| 157 | 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
| 156 | 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 |
| 155 | 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 |
| 154 | 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 |
| 153 | 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 |
| 152 | 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 |
| 151 | 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 |
| 150 | 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 |
| 149 | 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 |
| 148 | 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 |
| 147 | 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
| 146 | 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 |
| 145 | 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 |
| 144 | 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 |
| 143 | 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 |
| 142 | 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 |
| 141 | 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 |
| 140 | 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 |
| 139 | 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 |
| 138 | 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 |
| 137 | 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 |
| 136 | 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
| 135 | 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 |
| 134 | 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 |
| 133 | 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 |
| 132 | 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 |
| 131 | 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 |
| 130 | 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 |
| 129 | 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 |
| 128 | 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 |
| 127 | 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 |
| 126 | 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 |
| 125 | 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 |
| 124 | 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
| 123 | 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 |
| 122 | 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 |
| 121 | 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 |
| 120 | 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 |
| 119 | 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 |
| 118 | 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 |
| 117 | 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 |
| 116 | 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 |
| 115 | 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 |
| 114 | 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 |
| 113 | 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 |
| 112 | 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 |
| 111 | T. Qi, I. Grinberg, and A. M. Rappe, “First principles investigation of the highly tetragonal ferroelectric material Bi(Zn1/2Ti1/3O3)”, Phys. Rev. B 79, 094114 (1-5) (2009). PDF |
| 110 | R. V. Wang, D. D. Fong, F. Jiang, M. J. Highland, P. H. Fuoss, C. Thompson, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, A. M. Rappe, and G. B. Stephenson, “Reversible chemical switching of a ferroelectric film”, Phys. Rev. Lett. 102, 047601 (1-4) (2009). PDF |
| 109 | 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 |
| 108 | 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 |
| 107 | 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 |
| 106 | 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 |
| 105 | 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 |
| 104 | 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 |
| 103 | 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 |
| 102 | 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 |
| 101 | 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 |
| 100 | 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 |
| 99 | 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 |
| 98 | 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 |
| 97 | 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 |
| 96 | 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 |
| 95 | 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 |
| 94 | 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 |
| 93 | 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 |
| 92 | 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 |
| 91 | I. Grinberg and A. M. Rappe, “First principles calculations, crystal chemistry and properties of ferroelectric perovskites”, Phase Transitions 80, 351-68 (2007). PDF |
| 90 | 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 |
| 89 | 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 |
| 88 | 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 |
| 87 | 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 |
| 86 | 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 |
| 85 | 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 |
| 84 | 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 |
| 83 | 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 |
| 82 | 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 |
| 81 | 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 |
| 80 | 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
| 79 | 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 |
| 78 | 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 |
| 77 | 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 |
| 76 | 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 |
| 75 | 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 |
| 74 | 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 |
| 73 | 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 |
| 72 | I. Grinberg and A. M. Rappe, “Silver solid solution piezoelectrics”, Appl. Phys. Lett. 85, 1760-2 (2004). PDF |
| 71 | 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 |
| 70 | 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 |
| 69 | 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 |
| 68 | 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 |
| 67 | 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 |
| 66 | E. J. Walter and A. M. Rappe, “Coadsorption of methyl radicals and oxygen on Rh (111)”, Surf. Sci. 549, 265-72 (2004). PDF |
| 65 | 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 |
| 64 | R. P. Kauffman and A. M. Rappe, “Vacancies below the (111) surface of Pd”, Phys. Rev. B 67, 085403 (1-6) (2003). PDF |
| 63 | 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 |
| 62 | I. Grinberg and A. M. Rappe, “Ab initio study of silver niobate”, AIP Conf. Proc. 677, 130-8 (2003). PDF |
| 61 | 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 |
| 60 | 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 |
| 59 | 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 |
| 58 | I. Grinberg, Y. Yourdshahyan, and A. M. Rappe, “CO on Pt(111) puzzle: A possible solution”, J. Chem. Phys. 117, 2264-2270 (2002). PDF |
| 57 | 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 |
| 56 | C. L. Rogers and A. M. Rappe, “Geometric formulation of quantum stress fields”, Phys. Rev. B 65, 224117 (1-8) (2002). PDF |
| 55 | V. R. Cooper, I. Grinberg, N. R. Martin, and A. M. Rappe, “Local Structure of PZT”, AIP Conf. Proc. 626, 26-35 (2002). PDF |
| 54 | 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 |
| 53 | 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 |
| 52 | 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 |
| 51 | 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 |
| 50 | S. P. Lewis and A. M. Rappe, “Controlling adsorbate vibrational lifetimes using superlattices”, Phys. Rev. B 63085402 (1-5) (2001). PDF |
| 49 | C. L. Rogers and A. M. Rappe, “Unique quantum stress fields”, AIP Conf. Proc. 582, 91-96 (2001). PDF |
| 48 | 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 |
| 47 | 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
| 46 | 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 |
| 45 | 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 |
| 44 | I. Grinberg, N. J. Ramer, and A. M. Rappe, “Transferable relativistic Dirac-Slater pseudopotentials”, Phys. Rev. B 62, 2311-2314 (2000). PDF |
| 43 | 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 |
| 42 | 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 |
| 41 | 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 |
| 40 | 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 |
| 39 | E. J. Walter and A. M. Rappe, “Accurate and efficient determination of chemisorption energies using pseudopotentials,”, Surf. Sci. 427-428, 11-14 (1999). PDF |
| 38 | N. J. Ramer and A. M. Rappe, “Designed Nonlocal Pseudopotentials for Enhanced Transferability”, Phys. Rev. B 59, 12471-12478 (1999). PDF |
| 37 | 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 |
| 36 | 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 |
| 35 | 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 |
| 34 | 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 |
| 33 | 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 |
| 32 | 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 |
| 31 | 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 |
| 30 | 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 |
| 29 | 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 |
| 28 | 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 |
| 27 | S. P. Lewis and A. M. Rappe, “Substrate-adsorbate coupling in CO-adsorbed copper”, Phys. Rev. Lett. 77, 5241-4 (1996). PDF |
| 26 | S. P. Lewis and A. M. Rappe, “Bonding and vibrational properties of CO-adsorbed copper”, Symposium Mater. Res. Soc. 391-399 (1996). PDF |
| 25 | 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 |
| 24 | 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 |
| 23 | 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 |
| 22 | 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
| 20 | 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 |
| 19 | 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 |
| 18 | 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 |
| 17 | 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 |
| 16 | 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 |
| 15 | 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 |
| 14 | 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 |
| 13 | 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 |
| 12 | 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 |
| 11 | 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 |
| 10 | 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 |
| 9 | 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 |
| 8 | 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 |
| 7 | 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 |
| 6 | 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 |
| 5 | 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 |
| 4 | 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 |
| 3 | 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 |
| 2 | A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, “Optimized pseudopotentials”, Phys. Rev. B Rapid Comm. 41, 1227-1230 (1990). PDF |
| 1 | M. Rhodes, R. Perline, J. Aronson, and A. M. Rappe, “Field triage for on-scene helicopter transport”, J. Trauma 26, 963-969 (1986). PDF |