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Andrew M. Rappe - Publications

Affiliations: 
Chemistry University of Pennsylvania, Philadelphia, PA, United States 
Area:
theoretical and computational approaches to study complex systems in materials science, condensed-matter physics, and physical chemistry
Website:
http://webdev.chem.upenn.edu/chem/research/faculty.php?id=32
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Year Citation  Score
2023 Lupi E, Wexler RB, Meyers D, Zahradnik A, Jiang Y, Susarla S, Ramesh R, Martin LW, Rappe AM. Engineering Relaxor Behavior in (BaTiO ) /(SrTiO ) Superlattices. Advanced Materials (Deerfield Beach, Fla.). e2302012. PMID 37433562 DOI: 10.1002/adma.202302012  0.766
2021 Qi Y, Rappe AM. Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures. Physical Review Letters. 126: 217601. PMID 34114845 DOI: 10.1103/PhysRevLett.126.217601  0.732
2021 Dai Z, Schankler AM, Gao L, Tan LZ, Rappe AM. Phonon-Assisted Ballistic Current from First-Principles Calculations. Physical Review Letters. 126: 177403. PMID 33988454 DOI: 10.1103/PhysRevLett.126.177403  0.508
2020 Xu B, Fang Z, Sánchez-Martínez MÁ, Venderbos JWF, Ni Z, Qiu T, Manna K, Wang K, Paglione J, Bernhard C, Felser C, Mele EJ, Grushin AG, Rappe AM, Wu L. Optical signatures of multifold fermions in the chiral topological semimetal CoSi. Proceedings of the National Academy of Sciences of the United States of America. PMID 33077590 DOI: 10.1073/pnas.2010752117  0.494
2020 Du EW, Gong SJ, Tang X, Chu J, Rappe AM, Gong C. Ferroelectric switching of pure spin polarization in two-dimensional electron gas. Nano Letters. PMID 32786931 DOI: 10.1021/Acs.Nanolett.0C02584  0.302
2020 Reyes-Martinez M, Tan P, Kakekhani A, Banerjee S, Zhumekenov AA, Peng W, Bakr OM, Rappe AM, Loo YL. Unraveling the elastic properties of (quasi)2D hybrid perovskites: A joint experimental and theoretical study. Acs Applied Materials & Interfaces. PMID 32188240 DOI: 10.1021/Acsami.0C02327  0.334
2020 Sharma R, Dai Z, Gao L, Brenner TM, Yadgarov L, Zhang J, Rakita Y, Korobko R, Rappe AM, Yaffe O. Elucidating the atomistic origin of anharmonicity in tetragonal CH3NH3PbI3 with Raman scattering Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.092401  0.334
2020 Sharma R, Menahem M, Dai Z, Gao L, Brenner TM, Yadgarov L, Zhang J, Rakita Y, Korobko R, Pinkas I, Rappe AM, Yaffe O. Lattice mode symmetry analysis of the orthorhombic phase of methylammonium lead iodide using polarized Raman Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.051601  0.348
2020 Singh H, Fei R, Rakita Y, Kulbak M, Cahen D, Rappe AM, Frenkel AI. Origin of the anomalous Pb-Br bond dynamics in formamidinium lead bromide perovskites Physical Review B. 101. DOI: 10.1103/Physrevb.101.054302  0.703
2020 Fei R, Tan LZ, Rappe AM. Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton Physical Review B. 101. DOI: 10.1103/Physrevb.101.045104  0.764
2019 Yang F, Yang J, Qi Y, de Boer MP, Carpick RW, Rappe AM, Srolovitz DJ. Mechanochemical Effects of Adsorbates at Nanoelectromechanical Switch Contacts. Acs Applied Materials & Interfaces. PMID 31547645 DOI: 10.1021/Acsami.9B09707  0.744
2019 Meirzadeh E, Christensen DV, Makagon E, Cohen H, Rosenhek-Goldian I, Morales EH, Bhowmik A, Lastra JMG, Rappe AM, Ehre D, Lahav M, Pryds N, Lubomirsky I. Surface Pyroelectricity in Cubic SrTiO. Advanced Materials (Deerfield Beach, Fla.). e1904733. PMID 31532884 DOI: 10.1002/Adma.201904733  0.365
2019 Cohen AV, Egger DA, Rappe AM, Kronik L. Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr. The Journal of Physical Chemistry Letters. PMID 31317738 DOI: 10.1021/Acs.Jpclett.9B01855  0.329
2019 Ji Z, Liu G, Addison Z, Liu W, Yu P, Gao H, Liu Z, Rappe AM, Kane CL, Mele EJ, Agarwal R. Spatially dispersive circular photogalvanic effect in a Weyl semimetal. Nature Materials. PMID 31308515 DOI: 10.1038/S41563-019-0421-5  0.54
2019 Li X, Qiu T, Zhang J, Baldini E, Lu J, Rappe AM, Nelson KA. Terahertz field-induced ferroelectricity in quantum paraelectric SrTiO. Science (New York, N.Y.). 364: 1079-1082. PMID 31197011 DOI: 10.1126/Science.Aaw4913  0.305
2019 Kim J, Takenaka H, Qi Y, Damodaran AR, Fernandez A, Gao R, McCarter MR, Saremi S, Chung L, Rappe AM, Martin LW. Epitaxial Strain Control of Relaxor Ferroelectric Phase Evolution. Advanced Materials (Deerfield Beach, Fla.). e1901060. PMID 30968488 DOI: 10.1002/Adma.201901060  0.745
2019 Hu P, Hu S, Huang Y, Reimers JR, Rappe AM, Li Y, Stroppa A, Ren W. Bio-Ferroelectric Properties of Glycine Crystals. The Journal of Physical Chemistry Letters. PMID 30776247 DOI: 10.1021/Acs.Jpclett.8B03837  0.333
2019 Gao H, Venderbos JW, Kim Y, Rappe AM. Topological Semimetals from First Principles Annual Review of Materials Research. 49: 153-183. DOI: 10.1146/Annurev-Matsci-070218-010049  0.314
2019 Wexler RB, Qi Y, Rappe AM. Sr-induced dipole scatter in BaxSr1−xTiO3 : Insights from a transferable-bond valence-based interatomic potential Physical Review B. 100. DOI: 10.1103/Physrevb.100.174109  0.766
2019 Tan LZ, Rappe AM. Upper limit on shift current generation in extended systems Physical Review B. 100. DOI: 10.1103/Physrevb.100.085102  0.546
2019 Shafir O, Yang J, Rappe AM, Grinberg I. Ferroelectric barium titanate derivatives containing Mo and Mg for transparent photovoltaic applications Journal of Applied Physics. 126: 174101. DOI: 10.1063/1.5123675  0.307
2019 Wexler RB, Qiu T, Rappe AM. Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo The Journal of Physical Chemistry C. 123: 2321-2328. DOI: 10.1021/Acs.Jpcc.8B11093  0.792
2019 Tan LZ, Rappe AM. Spin-orbit enhanced carrier lifetimes in noncentrosymmetric semiconductors Journal of Physics and Chemistry of Solids. 128: 225-230. DOI: 10.1016/J.Jpcs.2018.02.016  0.547
2019 Gebhardt J, Rappe AM. Big data approach for effective ionic radii Computer Physics Communications. 237: 238-243. DOI: 10.1016/J.Cpc.2018.11.014  0.304
2018 Tan LZ, Rappe AM. Effect of wavefunction delocalization on shift current generation. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 31: 084002. PMID 30530948 DOI: 10.1088/1361-648X/Aaf74B  0.563
2018 Mayers M, Tan LZ, Egger DA, Rappe AM, Reichman DR. How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites. Nano Letters. PMID 30387614 DOI: 10.1021/Acs.Nanolett.8B04276  0.565
2018 Gao H, Kim Y, Venderbos JWF, Kane CL, Mele EJ, Rappe AM, Ren W. Dirac-Weyl Semimetal: Coexistence of Dirac and Weyl Fermions in Polar Hexagonal ABC Crystals. Physical Review Letters. 121: 106404. PMID 30240230 DOI: 10.1103/Physrevlett.121.106404  0.565
2018 Rappe AM. Ionic gating drives correlated insulator-metal transition. Proceedings of the National Academy of Sciences of the United States of America. PMID 30206150 DOI: 10.1073/Pnas.1812913115  0.302
2018 Rivett JPH, Tan LZ, Price MB, Bourelle SA, Davis NJLK, Xiao J, Zou Y, Middleton R, Sun B, Rappe AM, Credgington D, Deschler F. Long-lived polarization memory in the electronic states of lead-halide perovskites from local structural dynamics. Nature Communications. 9: 3531. PMID 30166536 DOI: 10.1038/S41467-018-06009-3  0.573
2018 Gong SJ, Zheng F, Rappe AM. Phonon Influence on Bulk Photovoltaic Effect in the Ferroelectric Semiconductor GeTe. Physical Review Letters. 121: 017402. PMID 30028160 DOI: 10.1103/Physrevlett.121.017402  0.324
2018 Wieder BJ, Bradlyn B, Wang Z, Cano J, Kim Y, Kim HD, Rappe AM, Kane CL, Bernevig BA. Wallpaper fermions and the nonsymmorphic Dirac insulator. Science (New York, N.Y.). 361: 246-251. PMID 30026220 DOI: 10.1126/Science.Aan2802  0.313
2018 You L, Zheng F, Fang L, Zhou Y, Tan LZ, Zhang Z, Ma G, Schmidt D, Rusydi A, Wang L, Chang L, Rappe AM, Wang J. Enhancing ferroelectric photovoltaic effect by polar order engineering. Science Advances. 4: eaat3438. PMID 29984307 DOI: 10.1126/Sciadv.Aat3438  0.575
2018 Takenaka H, Grinberg I, Rappe AM. Seeing the forest and the trees. Nature Materials. PMID 29941921 DOI: 10.1038/S41563-018-0117-2  0.511
2018 Liu F, Fina I, Sauthier G, Sanchez F, Rappe AM, Fontcuberta J. Control of the polarization of ferroelectric capacitors by the concurrent action of light and adsorbates. Acs Applied Materials & Interfaces. PMID 29912550 DOI: 10.1021/Acsami.8B05751  0.333
2018 Wexler RB, Martirez JMP, Rappe AM. Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of NiP from Nonmetal Surface Doping Interpreted via Machine Learning. Journal of the American Chemical Society. PMID 29553728 DOI: 10.1021/Jacs.8B00947  0.783
2018 Agarwal R, Krook NM, Ren M, Tan LZ, Liu W, Rappe AM, Agarwal R. Anion Exchange in II-VI Semiconducting Nanostructures via Atomic Templating. Nano Letters. PMID 29406729 DOI: 10.1021/Acs.Nanolett.7B04424  0.563
2018 Debbichi L, Lee S, Cho H, Rappe AM, Hong KH, Jang MS, Kim H. Mixed Valence Perovskite Cs2 Au2 I6 : A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency. Advanced Materials (Deerfield Beach, Fla.). PMID 29405438 DOI: 10.1002/Adma.201707001  0.331
2018 Tan H, Takenaka H, Xu C, Duan W, Grinberg I, Rappe AM. First-principles studies of the local structure and relaxor behavior of Pb(Mg1/3Nb2/3)O3−PbTiO3 -derived ferroelectric perovskite solid solutions Physical Review B. 97. DOI: 10.1103/Physrevb.97.174101  0.548
2018 Yang J, Tan LZ, Rappe AM. Hybrid functional pseudopotentials Physical Review B. 97. DOI: 10.1103/Physrevb.97.085130  0.557
2018 Lim JS, Saldana-Greco D, Rappe AM. Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12 Physical Review B. 97. DOI: 10.1103/Physrevb.97.045115  0.31
2018 Laursen AB, Wexler RB, Whitaker MJ, Izett EJ, Calvinho KUD, Hwang S, Rucker R, Wang H, Li J, Garfunkel E, Greenblatt M, Rappe AM, Dismukes GC. Climbing the Volcano of Electrocatalytic Activity while Avoiding Catalyst Corrosion: Ni3P, a Hydrogen Evolution Electrocatalyst Stable in Both Acid and Alkali Acs Catalysis. 8: 4408-4419. DOI: 10.1021/Acscatal.7B04466  0.777
2018 Qiu T, Tu B, Saldana-Greco D, Rappe AM. Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3 Acs Catalysis. 8: 2218-2224. DOI: 10.1021/Acscatal.7B03987  0.336
2018 Bernasconi A, Page K, Dai Z, Tan LZ, Rappe AM, Malavasi L. Ubiquitous Short-Range Distortion of Hybrid Perovskites and Hydrogen-Bonding Role: the MAPbCl3 Case The Journal of Physical Chemistry C. 122: 28265-28272. DOI: 10.1021/Acs.Jpcc.8B10086  0.54
2018 Gebhardt J, Rappe AM. Design of Metal-Halide Inverse-Hybrid Perovskites The Journal of Physical Chemistry C. 122: 13872-13883. DOI: 10.1021/Acs.Jpcc.8B01008  0.319
2018 Sarkar S, Yang J, Tan LZ, Rappe AM, Kronik L. Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study Chemistry of Materials. 30: 1849-1855. DOI: 10.1021/Acs.Chemmater.7B03176  0.579
2017 Naylor CH, Parkin WM, Gao Z, Kang H, Noyan M, Wexler RB, Tan LZ, Kim Y, Kehayias CE, Streller F, Zhou YR, Carpick R, Luo Z, Park YW, Rappe AM, et al. Large-area synthesis of high-quality monolayer 1T'-WTe flakes. 2d Materials. 4. PMID 29707213 DOI: 10.1088/2053-1583/aa5921  0.788
2017 Wu X, Tan LZ, Shen X, Hu T, Miyata K, Trinh MT, Li R, Coffee R, Liu S, Egger DA, Makasyuk I, Zheng Q, Fry A, Robinson JS, Smith MD, ... ... Rappe AM, et al. Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites. Science Advances. 3: e1602388. PMID 28782016 DOI: 10.1126/Sciadv.1602388  0.556
2017 Naylor CH, Parkin WM, Gao Z, Berry J, Zhou S, Zhang Q, McClimon JB, Tan LZ, Kehayias CE, Zhao MQ, Gona RS, Carpick RW, Rappe AM, Srolovitz DJ, Drndic M, et al. Synthesis and Physical Properties of Phase-Engineered Transition Metal Dichalcogenide Monolayer Heterostructures. Acs Nano. PMID 28767217 DOI: 10.1021/Acsnano.7B03828  0.562
2017 Paduani C, Rappe AM. Tuning the gap of lead-based halide perovskites by introducing superalkali species at the cationic sites of ABX3-type structure. Physical Chemistry Chemical Physics : Pccp. PMID 28737790 DOI: 10.1039/C7Cp02091K  0.383
2017 Rappe AM, Grinberg I, Spanier JE. Getting a charge out of hybrid perovskites. Proceedings of the National Academy of Sciences of the United States of America. PMID 28663338 DOI: 10.1073/Pnas.1708154114  0.586
2017 Isarov M, Tan LZ, Bodnarchuk MI, Kovalenko MV, Rappe AM, Lifshitz E. Rashba effect in a single colloidal CsPbBr3 perovskite nanocrystal detected by magneto-optical measurements. Nano Letters. PMID 28657325 DOI: 10.1021/Acs.Nanolett.7B02248  0.54
2017 Takenaka H, Grinberg I, Liu S, Rappe AM. Slush-like polar structures in single-crystal relaxors. Nature. 546: 391-395. PMID 28617453 DOI: 10.1038/Nature22068  0.58
2017 Damodaran AR, Pandya S, Qi Y, Hsu SL, Liu S, Nelson C, Dasgupta A, Ercius P, Ophus C, Dedon LR, Agar JC, Lu H, Zhang J, Minor AM, Rappe AM, et al. Large polarization gradients and temperature-stable responses in compositionally-graded ferroelectrics. Nature Communications. 8: 14961. PMID 28488672 DOI: 10.1038/Ncomms14961  0.751
2017 Yaffe O, Guo Y, Tan LZ, Egger DA, Hull T, Stoumpos CC, Zheng F, Heinz TF, Kronik L, Kanatzidis MG, Owen JS, Rappe AM, Pimenta MA, Brus LE. Local Polar Fluctuations in Lead Halide Perovskite Crystals. Physical Review Letters. 118: 136001. PMID 28409968 DOI: 10.1103/Physrevlett.118.136001  0.556
2017 Tao J, Zheng F, Gebhardt J, Perdew JP, Rappe AM. Screened van der Waals correction to density functional theory for solids Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.020802  0.475
2017 Hawley CJ, Wu L, Xiao G, Grinberg I, Rappe AM, Davies PK, Spanier JE. Structural and ferroelectric phase evolution in [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x (x=0,0.1) Physical Review B. 96. DOI: 10.1103/Physrevb.96.054117  0.524
2017 Zheng F, Tao J, Rappe AM. Frequency-dependent dielectric function of semiconductors with application to physisorption Physical Review B. 95. DOI: 10.1103/Physrevb.95.035203  0.344
2017 Isarov M, Tan LZ, Tilchin J, Rabouw FT, Bodnarchuk MI, van Dijk-Moes RJA, Carmi R, Barak Y, Kostadinov A, Meir I, Vanmaekelbergh D, Kovalenko MV, Rappe AM, Lifshitz E. Polarized emission in II–VI and perovskite colloidal quantum dots Journal of Physics B: Atomic, Molecular and Optical Physics. 50: 214001. DOI: 10.1088/1361-6455/Aa8Dd4  0.537
2017 Spanier JE, Fridkin VM, Rappe AM, Akbashev AR, Polemi A, Qi Y, Gu Z, Young SM, Hawley CJ, Imbrenda D, Xiao G, Bennett-Jackson AL, Johnson CL. Reply to 'Reconsidering the Shockley–Queisser limit of a ferroelectric insulator device' Nature Photonics. 11: 330-330. DOI: 10.1038/Nphoton.2017.85  0.515
2017 Gebhardt J, Rappe AM. Adding to the Perovskite Universe: Inverse-Hybrid Perovskites Acs Energy Letters. 2: 2681-2685. DOI: 10.1021/Acsenergylett.7B00966  0.342
2017 Tan LZ, Zheng F, Rappe AM. Intermolecular Interactions in Hybrid Perovskites Understood from a Combined Density Functional Theory and Effective Hamiltonian Approach Acs Energy Letters. 2: 937-942. DOI: 10.1021/Acsenergylett.7B00159  0.574
2017 Wexler RB, Martirez JMP, Rappe AM. Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces Acs Catalysis. 7: 7718-7725. DOI: 10.1021/Acscatal.7B02761  0.778
2017 Gebhardt J, Kim Y, Rappe AM. Influence of the Dimensionality and Organic Cation on Crystal and Electronic Structure of Organometallic Halide Perovskites The Journal of Physical Chemistry C. 121: 6569-6574. DOI: 10.1021/Acs.Jpcc.7B00890  0.316
2017 Liu S, Zheng F, Rappe AM. Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer The Journal of Physical Chemistry C. 121: 6500-6507. DOI: 10.1021/Acs.Jpcc.7B00374  0.318
2016 Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M, Kronik L, Lubomirsky I. Origin and structure of polar domains in doped molecular crystals. Nature Communications. 7: 13351. PMID 27824050 DOI: 10.1038/Ncomms13351  0.326
2016 Zheng F, Tan LZ, Liu S, Rappe AM. Correction to Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3. Nano Letters. PMID 27792346 DOI: 10.1021/Acs.Nanolett.6B04300  0.547
2016 Straus DB, Hurtado Parra S, Iotov N, Gebhardt J, Rappe AM, Subotnik JE, Kikkawa JM, Kagan CR. Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites. Journal of the American Chemical Society. PMID 27706940 DOI: 10.1021/Jacs.6B08175  0.303
2016 Tan LZ, Rappe AM. Enhancement of the Bulk Photovoltaic Effect in Topological Insulators. Physical Review Letters. 116: 237402. PMID 27341257 DOI: 10.1103/Physrevlett.116.237402  0.579
2016 Streller F, Qi Y, Yang J, Mangolini F, Rappe AM, Carpick RW. Valence Band Control of Metal Silicide Films via Stoichiometry. The Journal of Physical Chemistry Letters. PMID 27322019 DOI: 10.1021/Acs.Jpclett.6B00799  0.764
2016 Liu S, Grinberg I, Rappe AM. Intrinsic ferroelectric switching from first principles. Nature. 534: 360-3. PMID 27306186 DOI: 10.1038/Nature18286  0.571
2016 Naylor CH, Parkin WM, Ping J, Gao Z, Zhou YR, Kim Y, Streller F, Carpick RW, Rappe AM, Drndic M, Kikkawa JM, Johnson AT. Monolayer single-crystal 1T'-MoTe2 grown by chemical vapor deposition exhibits a weak antilocalization effect. Nano Letters. PMID 27223343 DOI: 10.1021/Acs.Nanolett.6B01342  0.325
2016 Dastidar S, Egger DA, Tan LZ, Cromer SB, Dillon AD, Liu S, Kronik L, Rappe AM, Fafarman AT. High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide. Nano Letters. PMID 27135266 DOI: 10.1021/Acs.Nanolett.6B00635  0.573
2016 Liu S, Zheng F, Grinberg I, Rappe AM. Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites. The Journal of Physical Chemistry Letters. PMID 27002247 DOI: 10.1021/Acs.Jpclett.6B00527  0.603
2016 Dong L, Kim Y, Er D, Rappe AM, Shenoy VB. Two-Dimensional π-Conjugated Covalent-Organic Frameworks as Quantum Anomalous Hall Topological Insulators. Physical Review Letters. 116: 096601. PMID 26991189 DOI: 10.1103/Physrevlett.116.096601  0.32
2016 Qi Y, Yang J, Rappe AM. Theoretical Modeling of Tribochemical Reaction on Pt and Au Contacts: Mechanical Load and Catalysis. Acs Applied Materials & Interfaces. PMID 26910803 DOI: 10.1021/Acsami.5B12350  0.749
2016 Egger DA, Rappe AM, Kronik L. Hybrid Organic-Inorganic Perovskites on the Move. Accounts of Chemical Research. PMID 26878152 DOI: 10.1021/Acs.Accounts.5B00540  0.362
2016 Liu S, Kim Y, Tan LZ, Rappe AM. Strain induced ferroelectric topological insulator. Nano Letters. PMID 26814668 DOI: 10.1021/Acs.Nanolett.5B04545  0.586
2016 Wang F, Young SM, Zheng F, Grinberg I, Rappe AM. Substantial bulk photovoltaic effect enhancement via nanolayering. Nature Communications. 7: 10419. PMID 26791545 DOI: 10.1038/Ncomms10419  0.703
2016 Yaffe O, Guo Y, Hull T, Stoumpos C, Tan LZ, Egger DA, Zheng F, Szpak G, Semonin OE, Beecher AN, Heinz TF, Kronik L, Rappe AM, Kanatzidis MG, Owen JS, et al. The nature of dynamic disorder in lead halide perovskite crystals(Conference Presentation) Proceedings of Spie. 9923. DOI: 10.1117/12.2236330  0.538
2016 Chen F, Zhu Y, Liu S, Qi Y, Hwang HY, Brandt NC, Lu J, Quirin F, Enquist H, Zalden P, Hu T, Goodfellow J, Sher M, Hoffmann MC, Zhu D, ... ... Rappe AM, et al. Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO3 Physical Review B. 94. DOI: 10.1103/Physrevb.94.180104  0.326
2016 Qi Y, Liu S, Grinberg I, Rappe AM. Atomistic description for temperature-driven phase transitions in BaTiO3 Physical Review B. 94. DOI: 10.1103/Physrevb.94.134308  0.57
2016 Schick JT, Rappe AM. Classical model of negative thermal expansion in solids with expanding bonds Physical Review B. 93. DOI: 10.1103/Physrevb.93.214304  0.307
2016 Zheng F, Brehm JA, Young SM, Kim Y, Rappe AM. Substantial optical dielectric enhancement by volume compression in LiAsSe2 Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.195210  0.764
2016 Tan LZ, Zheng F, Young SM, Wang F, Liu S, Rappe AM. Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond Npj Computational Materials. 2. DOI: 10.1038/npjcompumats.2016.26  0.634
2016 Spanier JE, Fridkin VM, Rappe AM, Akbashev AR, Polemi A, Qi Y, Gu Z, Young SM, Hawley CJ, Imbrenda D, Xiao G, Bennett-Jackson AL, Johnson CL. Power conversion efficiency exceeding the Shockley-Queisser limit in a ferroelectric insulator Nature Photonics. 10: 611-616. DOI: 10.1038/Nphoton.2016.143  0.561
2016 Martin LW, Rappe AM. Thin-film ferroelectric materials and their applications Nature Reviews Materials. 2. DOI: 10.1038/Natrevmats.2016.87  0.318
2016 Wexler RB, Martirez JMP, Rappe AM. Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides Chemistry of Materials. 28: 5365-5372. DOI: 10.1021/Acs.Chemmater.6B01437  0.777
2016 Krick AL, Lee CW, Sichel-Tissot RJ, Rappe AM, May SJ. Interplay between Cation and Charge Ordering in La1/3Sr2/3FeO3 Superlattices Advanced Electronic Materials. 2. DOI: 10.1002/Aelm.201500372  0.597
2015 Jablonski ML, Liu S, Winkler C, Damodaran AR, Grinberg I, Martin LW, Rappe AM, Taheri ML. Asymmetric Response of Ferroelastic Domain Wall Motion Under Applied Bias. Acs Applied Materials & Interfaces. PMID 26695346 DOI: 10.1021/Acsami.5B08312  0.527
2015 Zheng F, Saldana-Greco D, Liu S, Rappe AM. Material Innovation in Advancing Organometal Halide Perovskite Functionality. The Journal of Physical Chemistry Letters. 6: 4862-72. PMID 26631361 DOI: 10.1021/Acs.Jpclett.5B01830  0.304
2015 Zheng F, Tan LZ, Liu S, Rappe AM. Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3. Nano Letters. PMID 26461166 DOI: 10.1021/Acs.Nanolett.5B01854  0.547
2015 Chen F, Goodfellow J, Liu S, Grinberg I, Hoffmann MC, Damodaran AR, Zhu Y, Zalden P, Zhang X, Takeuchi I, Rappe AM, Martin LW, Wen H, Lindenberg AM. Ultra-fast Terahertz Gating of the Polarization and Giant Nonlinear Optical Response in BiFeO3 Thin Films. Advanced Materials (Deerfield Beach, Fla.). PMID 26389651 DOI: 10.1002/Adma.201502975  0.533
2015 Kim Y, Kane CL, Mele EJ, Rappe AM. Layered Topological Crystalline Insulators. Physical Review Letters. 115: 086802. PMID 26340198 DOI: 10.1103/Physrevlett.115.086802  0.544
2015 Zheng F, Takenaka H, Wang F, Koocher NZ, Rappe AM. First-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI(3-x)Cl(x). The Journal of Physical Chemistry Letters. 6: 31-7. PMID 26263087 DOI: 10.1021/Jz502109E  0.319
2015 Kim Y, Wieder BJ, Kane CL, Rappe AM. Dirac Line Nodes in Inversion-Symmetric Crystals. Physical Review Letters. 115: 036806. PMID 26230819 DOI: 10.1103/Physrevlett.115.036806  0.312
2015 Egger DA, Kronik L, Rappe AM. Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites. Angewandte Chemie (International Ed. in English). PMID 26073061 DOI: 10.1002/Anie.201502544  0.323
2015 Tao J, Yang J, Rappe AM. Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes. The Journal of Chemical Physics. 142: 164302. PMID 25933759 DOI: 10.1063/1.4918761  0.356
2015 Martirez JM, Kim S, Morales EH, Diroll BT, Cargnello M, Gordon TR, Murray CB, Bonnell DA, Rappe AM. Synergistic oxygen evolving activity of a TiO2-rich reconstructed SrTiO3(001) surface. Journal of the American Chemical Society. 137: 2939-47. PMID 25664759 DOI: 10.1021/Ja511332Y  0.327
2015 Xu R, Liu S, Grinberg I, Karthik J, Damodaran AR, Rappe AM, Martin LW. Ferroelectric polarization reversal via successive ferroelastic transitions. Nature Materials. 14: 79-86. PMID 25344784 DOI: 10.1038/Nmat4119  0.548
2015 Kim S, Sinai O, Lee CW, Rappe AM. Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.235431  0.581
2015 Wang F, Rappe AM. First-principles calculation of the bulk photovoltaic effect in KNbO3 and (K,Ba)(Ni,Nb) O3-δ Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.165124  0.33
2015 Young SM, Zheng F, Rappe AM. First-principles materials design of high-performing bulk photovoltaics with the LiNb O3 structure Physical Review Applied. 4. DOI: 10.1103/Physrevapplied.4.054004  0.605
2015 Wang F, Grinberg I, Jiang L, Young SM, Davies PK, Rappe AM. Materials design of visible-light ferroelectric photovoltaics from first principles Ferroelectrics. 483: 1-12. DOI: 10.1080/00150193.2015.1058096  0.688
2015 Huon A, Lang AC, Saldana-Greco D, Lim JS, Moon EJ, Rappe AM, Taheri ML, May SJ. Electronic transition above room temperature in CaMn7O12 films Applied Physics Letters. 107. DOI: 10.1063/1.4932132  0.337
2014 Koocher NZ, Martirez JM, Rappe AM. Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface. The Journal of Physical Chemistry Letters. 5: 3408-14. PMID 26278454 DOI: 10.1021/Jz501635F  0.312
2014 Brehm JA, Young SM, Zheng F, Rappe AM. First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2. The Journal of Chemical Physics. 141: 204704. PMID 25429954 DOI: 10.1063/1.4901433  0.771
2014 Saidi WA, Martirez JM, Rappe AM. Strong reciprocal interaction between polarization and surface stoichiometry in oxide ferroelectrics. Nano Letters. 14: 6711-7. PMID 25322070 DOI: 10.1021/Nl5035013  0.342
2014 Brehm JA, Bennett JW, Schoenberg MR, Grinberg I, Rappe AM. The structural diversity of ABS₃ compounds with d⁰ electronic configuration for the B-cation. The Journal of Chemical Physics. 140: 224703. PMID 24929410 DOI: 10.1063/1.4879659  0.791
2014 Tao J, Rappe AM. Physical adsorption: theory of van der Waals interactions between particles and clean surfaces. Physical Review Letters. 112: 106101. PMID 24679308 DOI: 10.1103/Physrevlett.112.106101  0.339
2014 Steinberg JA, Young SM, Zaheer S, Kane CL, Mele EJ, Rappe AM. Bulk Dirac points in distorted spinels. Physical Review Letters. 112: 036403. PMID 24484151 DOI: 10.1103/Physrevlett.112.036403  0.697
2014 Jiang L, Grinberg I, Wang F, Young SM, Davies PK, Rappe AM. Semiconducting ferroelectric perovskites with intermediate bands via B -site Bi5+ doping Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.075153  0.655
2014 Jiang L, Saldana-Greco D, Schick JT, Rappe AM. Enhanced charge ordering transition in doped CaFeO3 through steric templating Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.235106  0.32
2014 Wang F, Grinberg I, Rappe AM. Semiconducting ferroelectric photovoltaics through Zn2+ doping into KNbO3 and polarization rotation Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.235105  0.54
2014 Schick JT, Jiang L, Saldana-Greco D, Rappe AM. Coupling between octahedral rotations and local polar displacements in W O3 / Re O3 superlattices Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195304  0.328
2014 Brehm JA, Takenaka H, Lee CW, Grinberg I, Bennett JW, Schoenberg MR, Rappe AM. Density functional theory study of hypothetical PbTiO3 -based oxysulfides Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195202  0.795
2014 Shi J, Grinberg I, Wang X, Rappe AM. Atomic sublattice decomposition of piezoelectric response in tetragonal Pb Ti O 3, Ba Ti O 3, and K Nb O 3 Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.094105  0.533
2014 Takenaka H, Grinberg I, Shin YH, Rappe AM. Computational studies of lead-based relaxor ferroelectrics Ferroelectrics. 469: 1-13. DOI: 10.1080/00150193.2014.948341  0.574
2014 Wang F, Grinberg I, Rappe AM. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics Applied Physics Letters. 104. DOI: 10.1063/1.4871707  0.581
2013 Takenaka H, Grinberg I, Rappe AM. Anisotropic local correlations and dynamics in a relaxor ferroelectric. Physical Review Letters. 110: 147602. PMID 25167037 DOI: 10.1103/Physrevlett.110.147602  0.558
2013 Grinberg I, West DV, Torres M, Gou G, Stein DM, Wu L, Chen G, Gallo EM, Akbashev AR, Davies PK, Spanier JE, Rappe AM. Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials. Nature. 503: 509-12. PMID 24213630 DOI: 10.1038/Nature12622  0.592
2013 Han GH, Rodríguez-Manzo JA, Lee CW, Kybert NJ, Lerner MB, Qi ZJ, Dattoli EN, Rappe AM, Drndic M, Johnson AT. Continuous growth of hexagonal graphene and boron nitride in-plane heterostructures by atmospheric pressure chemical vapor deposition. Acs Nano. 7: 10129-38. PMID 24182310 DOI: 10.1021/Nn404331F  0.568
2013 Young SM, Zheng F, Rappe AM. Prediction of a linear spin bulk photovoltaic effect in antiferromagnets. Physical Review Letters. 110: 057201. PMID 23414042 DOI: 10.1103/Physrevlett.110.057201  0.558
2013 Liu S, Grinberg I, Rappe AM. Development of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 102202. PMID 23399759 DOI: 10.1088/0953-8984/25/10/102202  0.572
2013 Liu S, Grinberg I, Takenaka H, Rappe AM. Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3 Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.104102  0.551
2013 Zaheer S, Young SM, Cellucci D, Teo JCY, Kane CL, Mele EJ, Rappe AM. Spin texture on the Fermi surface of tensile-strained HgTe Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.045202  0.665
2013 Liu S, Grinberg I, Rappe AM. Exploration of the intrinsic inertial response of ferroelectric domain walls via molecular dynamics simulations Applied Physics Letters. 103. DOI: 10.1063/1.4832421  0.542
2013 Kocia L, Young SM, Kholod YA, Fayer MD, Gordon MS, Rappe AM. Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution Chemical Physics. 422: 175-183. DOI: 10.1016/J.Chemphys.2013.04.015  0.565
2013 Liu S, Grinberg I, Rappe AM. Application of bond-valence theory for developing efficient interatomic potential for oxides Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 1128-1129.  0.489
2012 Martirez JM, Morales EH, Saidi WA, Bonnell DA, Rappe AM. Atomic and Electronic Structure of the BaTiO(3)(001) (sqrt[5] × sqrt[5])R26.6° Surface Reconstruction. Physical Review Letters. 109: 256802. PMID 23368487 DOI: 10.1103/Physrevlett.109.256802  0.355
2012 Young SM, Zheng F, Rappe AM. First-principles calculation of the bulk photovoltaic effect in bismuth ferrite. Physical Review Letters. 109: 236601. PMID 23368233 DOI: 10.1103/Physrevlett.109.236601  0.575
2012 Young SM, Rappe AM. First principles calculation of the shift current photovoltaic effect in ferroelectrics. Physical Review Letters. 109: 116601. PMID 23005660 DOI: 10.1103/Physrevlett.109.116601  0.611
2012 Jiang L, Levchenko SV, Rappe AM. Rigorous definition of oxidation states of ions in solids. Physical Review Letters. 108: 166403. PMID 22680739 DOI: 10.1103/Physrevlett.108.166403  0.633
2012 Young SM, Zaheer S, Teo JC, Kane CL, Mele EJ, Rappe AM. Dirac semimetal in three dimensions. Physical Review Letters. 108: 140405. PMID 22540776 DOI: 10.1103/Physrevlett.108.140405  0.659
2012 Daranciang D, Highland MJ, Wen H, Young SM, Brandt NC, Hwang HY, Vattilana M, Nicoul M, Quirin F, Goodfellow J, Qi T, Grinberg I, Fritz DM, Cammarata M, Zhu D, ... ... Rappe AM, et al. Ultrafast photovoltaic response in ferroelectric nanolayers. Physical Review Letters. 108: 087601. PMID 22463572 DOI: 10.1103/Physrevlett.108.087601  0.738
2012 GRINBERG I, TAKENAKA H, SHIN Y, RAPPE AM. PREDICTION OF DIELECTRIC DISPERSION FOR LEAD BASED PEROVSKITES AND STUDY OF LOCAL DIELECTRIC RESPONSE IN 0.75Pb(Mg1/3Nb2/3)O3–0.25PbTiO3 Journal of Advanced Dielectrics. 2: 1241009. DOI: 10.1142/S2010135X12410093  0.566
2012 Méndez Polanco MA, Grinberg I, Kolpak AM, Levchenko SV, Pynn C, Rappe AM. Stabilization of highly polarized PbTiO 3 nanoscale capacitors due to in-plane symmetry breaking at the interface Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.214107  0.777
2011 Srinivasan S, Lee MW, Grady MC, Soroush M, Rappe AM. Computational evidence for self-initiation in spontaneous high-temperature polymerization of methyl methacrylate. The Journal of Physical Chemistry. A. 115: 1125-32. PMID 21265525 DOI: 10.1021/Jp107704H  0.536
2011 Kim S, Schoenberg MR, Rappe AM. Kinetics of palladium particles on LiNbO3: An origin of the polarization-dependent catalysis Materials Research Society Symposium Proceedings. 1397: 7-13. DOI: 10.1557/Opl.2012.259  0.336
2011 Qi T, Grinberg I, Bennett JW, Shin YH, Rappe AM, Yeh KL, Nelson KA. Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices Proceedings - 2010 Dod High Performance Computing Modernization Program Users Group Conference, Hpcmp Ugc 2010. 249-258. DOI: 10.1109/HPCMP-UGC.2010.19  0.686
2011 Qi T, Curnan MT, Kim S, Bennett JW, Grinberg I, Rappe AM. First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB ′O 3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.245206  0.736
2011 Gou G, Grinberg I, Rappe AM, Rondinelli JM. Lattice normal modes and electronic properties of the correlated metal LaNiO3 Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.144101  0.596
2011 Young SM, Chowdhury S, Walter EJ, Mele EJ, Kane CL, Rappe AM. Theoretical investigation of the evolution of the topological phase of Bi2Se3 under mechanical strain Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.085106  0.775
2011 Qi T, Grinberg I, Rappe AM. Band-gap engineering via local environment in complex oxides Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.224108  0.667
2011 Gou GY, Bennett JW, Takenaka H, Rappe AM. Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.205115  0.583
2011 Bennett JW, Grinberg I, Davies PK, Rappe AM. Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3 perovskites Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.144112  0.7
2011 Stein DM, Grinberg I, Rappe AM, Davies PK. Multiple dielectric transitions in the PbTiO3-Bi(Zn 1/2Ti1/2)O3-Bi(Mg1/2Ti 1/2)O3 system Journal of Applied Physics. 110. DOI: 10.1063/1.3646559  0.551
2010 Srinivasan S, Lee MW, Grady MC, Soroush M, Rappe AM. Self-initiation mechanism in spontaneous thermal polymerization of ethyl and n-butyl acrylate: a theoretical study. The Journal of Physical Chemistry. A. 114: 7975-83. PMID 20666544 DOI: 10.1021/Jp102772V  0.52
2010 Bennett JW, Grinberg I, Davies PK, Rappe AM. Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba ( Ti1-x Cex ) O3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.184106  0.682
2010 Al-Saidi WA, Rappe AM. Density functional study of PbTiO3 nanocapacitors with Pt and Au electrodes Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.155304  0.309
2010 Qi T, Grinberg I, Rappe AM. Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.134113  0.641
2010 Aravind VR, Morozovska AN, Bhattacharyya S, Lee D, Jesse S, Grinberg I, Li YL, Choudhury S, Wu P, Seal K, Rappe AM, Svechnikov SV, Eliseev EA, Phillpot SR, Chen LQ, et al. Correlated polarization switching in the proximity of a 180°domain wall Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.024111  0.547
2009 Grinberg I, Shin YH, Rappe AM. Molecular dynamics study of dielectric response in a relaxor ferroelectric. Physical Review Letters. 103: 197601. PMID 20365954 DOI: 10.1103/Physrevlett.103.197601  0.556
2009 Srinivasan S, Lee MW, Grady MC, Soroush M, Rappe AM. Computational study of the self-initiation mechanism in thermal polymerization of methyl acrylate. The Journal of Physical Chemistry. A. 113: 10787-94. PMID 19791812 DOI: 10.1021/Jp904036K  0.527
2009 Qi T, Shin YH, Yeh KL, Nelson KA, Rappe AM. Collective coherent control: synchronization of polarization in ferroelectric PbTiO3 by shaped THz fields. Physical Review Letters. 102: 247603. PMID 19659049 DOI: 10.1103/Physrevlett.102.247603  0.51
2009 Mason SE, Sokol EA, Cooper VR, Rappe AM. Spontaneous formation of dipolar metal nanoclusters. The Journal of Physical Chemistry. A. 113: 4134-7. PMID 19290645 DOI: 10.1021/Jp8105088  0.769
2009 Wang RV, Fong DD, Jiang F, Highland MJ, Fuoss PH, Thompson C, Kolpak AM, Eastman JA, Streiffer SK, Rappe AM, Stephenson GB. Reversible chemical switching of a ferroelectric film. Physical Review Letters. 102: 047601. PMID 19257476 DOI: 10.1103/Physrevlett.102.047601  0.659
2009 Qi T, Levchenko SV, Bennett JW, Grinberg I, Rappe AM. New prospects for high performance SONAR, chemical sensor, and communication device materials Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 197-204. DOI: 10.1109/HPCMP-UGC.2009.34  0.756
2009 Wu X, Walter EJ, Rappe AM, Car R, Selloni A. Hybrid density functional calculations of the band gap of Gax In1-x N Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.115201  0.679
2009 Bennett JW, Grinberg I, Rappe AM. Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.235115  0.656
2009 Qi T, Grinberg I, Rappe AM. First-principles investigation of the highly tetragonal ferroelectric material Bi (Zn1/2 Ti1/2) O3 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.094114  0.682
2008 Bennett JW, Grinberg I, Rappe AM. New highly polar semiconductor ferroelectrics through d8 cation-O vacancy substitution into PbTiO3: a theoretical study. Journal of the American Chemical Society. 130: 17409-12. PMID 19053459 DOI: 10.1021/Ja8052249  0.7
2008 Kolpak AM, Li D, Shao R, Rappe AM, Bonnell DA. Evolution of the structure and thermodynamic stability of the BaTiO3(001) surface. Physical Review Letters. 101: 036102. PMID 18764267 DOI: 10.1103/Physrevlett.101.036102  0.669
2008 Levchenko SV, Rappe AM. Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces. Physical Review Letters. 100: 256101. PMID 18643676 DOI: 10.1103/Physrevlett.100.256101  0.648
2008 Li D, Zhao MH, Garra J, Kolpak AM, Rappe AM, Bonnell DA, Vohs JM. Direct in situ determination of the polarization dependence of physisorption on ferroelectric surfaces. Nature Materials. 7: 473-7. PMID 18469819 DOI: 10.1038/Nmat2198  0.649
2008 Bennett JW, Grinberg I, Shin YH, Rappe AM. Modeling of materials for naval sonar, pollution control and nonvolatile memory application 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 214-220. DOI: 10.1109/DoD.HPCMP.UGC.2008.77  0.597
2008 Al-Saidi WA, Walter EJ, Rappe AM. Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075112  0.662
2008 Shin YH, Son JY, Lee BJ, Grinberg I, Rappe AM. Order-disorder character of PbTiO3 Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/01/015224  0.553
2008 Mason SE, Grinberg I, Rappe AM. Orbital-specific analysis of CO chemisorption on transition-metal surfaces Journal of Physical Chemistry C. 112: 1963-1966. DOI: 10.1021/Jp075355K  0.699
2008 Bennett JW, Grinberg I, Rappe AM. Nonmonotonic composition dependence of the dielectric response of Ba 1-xCaxZrO3 Chemistry of Materials. 20: 5134-5138. DOI: 10.1021/Cm800929E  0.655
2008 Shah SH, Bristowe PD, Kolpak AM, Rappe AM. First principles study of three-component SrTiO3/BaTiO 3/PbTiO3 ferroelectric superlattices Journal of Materials Science. 43: 3750-3760. DOI: 10.1007/S10853-007-2212-7  0.651
2008 Bennett JW, Grinberg I, Rappe AM. Decreasing the band gap: Highly polarized oxides for solar conversion Acs National Meeting Book of Abstracts.  0.621
2008 Srinivasan S, Lee MW, Grady MC, Soroush M, Rappe AM. High temperature self-initiation in ethyl acrylate polymerization. A computational study Aiche Annual Meeting, Conference Proceedings.  0.399
2008 Srinivasan S, Lee MW, Grady MC, Soroush M, Rappe AM. Mechanism of spontaneous initiation in high-temperature polymerization of N-butyl acrylate: A theoretical study Aiche Annual Meeting, Conference Proceedings.  0.413
2007 Grinberg I, Juhás P, Davies PK, Rappe AM. Relationship between local structure and relaxor behavior in perovskite oxides. Physical Review Letters. 99: 267603. PMID 18233605 DOI: 10.1103/Physrevlett.99.267603  0.57
2007 Shin YH, Grinberg I, Chen IW, Rappe AM. Nucleation and growth mechanism of ferroelectric domain-wall motion. Nature. 449: 881-4. PMID 17922002 DOI: 10.1038/Nature06165  0.538
2007 Kolpak AM, Grinberg I, Rappe AM. Polarization effects on the surface chemistry of PbTiO3-supported Pt films. Physical Review Letters. 98: 166101. PMID 17501432 DOI: 10.1103/Physrevlett.98.166101  0.75
2007 Grinberg I, Rappe AM. Nonmonotonic TC trends in bi-based ferroelectric perovskite solid solutions. Physical Review Letters. 98: 037603. PMID 17358730 DOI: 10.1103/Physrevlett.98.037603  0.573
2007 Grinberg I, Suchomel MR, Dmowski W, Mason SE, Wu H, Davies PK, Rappe AM. Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions. Physical Review Letters. 98: 107601. PMID 17358566 DOI: 10.1103/Physrevlett.98.107601  0.689
2007 Grinberg I, Kolpak AM, Shin YH, Rappe AM. Modeling of materials for naval SONAR, pollution control, and nonvolatile memory application Department of Defense - Proceedings of the Hpcmp Users Group Conference 2007; High Performance Computing Modernization Program: a Bridge to Future Defense, Dod Hpcmp Ugc. 177-184. DOI: 10.1109/HPCMP-UGC.2007.49  0.671
2007 Grinberg I, Rappe AM. First principles calculations, crystal chemistry and properties of ferroelectric perovskites Phase Transitions. 80: 351-368. DOI: 10.1080/01411590701228505  0.599
2007 Lee MW, Levchenko SV, Rappe AM. Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay's corrections Molecular Physics. 105: 2493-2497. DOI: 10.1080/00268970701537947  0.688
2007 Li J, Singh UG, Bennett JW, Page K, Weaver JC, Zhang JP, Proffen T, Rappe AM, Scott S, Seshadri R. BaCe1-xPdxO3-δ (0 ≤ x ≤ 0.1): Redox controlled ingress and egress of palladium in a perovskite Chemistry of Materials. 19: 1418-1426. DOI: 10.1021/Cm062500I  0.516
2007 Singh UG, Li J, Bennett JW, Rappe AM, Seshadri R, Scott SL. A Pd-doped perovskite catalyst, BaCe1 - x Pdx O3 - δ, for CO oxidation Journal of Catalysis. 249: 349-358. DOI: 10.1016/J.Jcat.2007.04.023  0.538
2007 Kolpak AM, Grinberg I, Rappe AM. Ferroelectric PbTiO3-supported Pt films as tunable catalysts Acs National Meeting Book of Abstracts.  0.672
2007 Lee MW, Mella M, Rappe AM. Electronic quantum Monte Carlo calculations of energies and atomic forces for diatomic and polyatomic molecules Acs Symposium Series. 953: 69-79.  0.458
2006 Spanier JE, Kolpak AM, Urban JJ, Grinberg I, Ouyang L, Yun WS, Rappe AM, Park H. Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires. Nano Letters. 6: 735-9. PMID 16608274 DOI: 10.1021/Nl052538E  0.733
2006 Fong DD, Kolpak AM, Eastman JA, Streiffer SK, Fuoss PH, Stephenson GB, Thompson C, Kim DM, Choi KJ, Eom CB, Grinberg I, Rappe AM. Stabilization of monodomain polarization in ultrathin PbTiO3 films. Physical Review Letters. 96: 127601. PMID 16605959 DOI: 10.1103/Physrevlett.96.127601  0.728
2006 Mason SE, Grinberg I, Rappe AM. Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces. The Journal of Physical Chemistry. B. 110: 3816-22. PMID 16494441 DOI: 10.1021/Jp0548669  0.693
2006 Kolpak AM, Grinberg I, Rappe AM, Brown ST. New ferroelectrics for naval SONAR and modeling of nanoscale ferroelectric nonvolatile memory materials Proceedings - Hpcmp Users Group Conference, Ugc 2006. 205-211. DOI: 10.1109/HPCMP-UGC.2006.50  0.677
2006 Kolpak AM, Sai N, Rappe AM. Publisher's Note: Short-circuit boundary conditions in ferroelectricPbTiO3thin films [Phys. Rev. B74, 054112 (2006)] Physical Review B. 74. DOI: 10.1103/Physrevb.74.099901  0.599
2006 Sai N, Kolpak AM, Rappe AM. Erratum: Ferroelectricity in ultrathin perovskite films [Phys. Rev. B72, 020101(R) (2005)] Physical Review B. 74. DOI: 10.1103/Physrevb.74.059901  0.604
2006 Kolpak AM, Sai N, Rappe AM. Short-circuit boundary conditions in ferroelectric PbTi O3 thin films: Density-functional theory calculations Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.054112  0.645
2006 Bennett JW, Grinberg I, Rappe AM. Effect of symmetry lowering on the dielectric response of BaZrO3 Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.180102  0.686
2005 Lee MW, Mella M, Rappe AM. Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities. The Journal of Chemical Physics. 122: 244103. PMID 16035742 DOI: 10.1063/1.1924690  0.52
2005 Cooper VR, Kolpak AM, Yourdshahyan Y, Rappe AM. Supported metal electronic structure: Implications for molecular adsorption Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.081409  0.795
2005 Sai N, Kolpak AM, Rappe AM. Ferroelectricity in ultrathin perovskite films Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.020101  0.643
2005 Shin YH, Cooper VR, Grinberg I, Rappe AM. Development of a bond-valence molecular-dynamics model for complex oxides Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.054104  0.774
2005 Bocquet ML, Rappe AM, Dai HL. A density functional theory study of adsorbate-induced work function change and binding energy: Olefins on Ag(111) Molecular Physics. 103: 883-890. DOI: 10.1080/00268970412331333609  0.32
2005 Grinberg I, Suchomel MR, Davies PK, Rappe AM. Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations Journal of Applied Physics. 98. DOI: 10.1063/1.2128049  0.569
2004 Grinberg I, Rappe AM. Local structure and macroscopic properties in PbMg1/3Nb 2/3O3-PbTiO3 and PbZn1/3Nb 2/3O3-PbTiO3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 70: 220101-1-220101-4. DOI: 10.1103/Physrevb.70.220101  0.557
2004 Juhas P, Grinberg I, Rappe AM, Dmowski W, Egami T, Daviest PK. Correlations between the structure and dielectric properties of Pb(Sc 2/3W1/3)O3-Pb(Ti/Zr)O3 relaxors Physical Review B - Condensed Matter and Materials Physics. 69: 214101-1-214101-13. DOI: 10.1103/Physrevb.69.214101  0.584
2004 Mason SE, Grinberg I, Rappe AM. First-principles extrapolation method for accurate CO adsorption energies on metal surfaces Physical Review B - Condensed Matter and Materials Physics. 69: 161401-1-161401-4. DOI: 10.1103/Physrevb.69.161401  0.685
2004 Grinberg I, Cooper VR, Rappe AM. Oxide chemistry and local structure of PbZrxTi 1-xO3 studied by density-functional theory supercell calculations Physical Review B - Condensed Matter and Materials Physics. 69: 144118-1-144118-17. DOI: 10.1103/Physrevb.69.144118  0.786
2004 Grinberg I, Rappe AM. Silver solid solution piezoelectrics Applied Physics Letters. 85: 1760-1762. DOI: 10.1063/1.1787946  0.565
2004 Walter EJ, Rappe AM. Coadsorption of methyl radicals and oxygen on Rh(1 1 1) Surface Science. 549: 265-272. DOI: 10.1016/J.Susc.2003.11.016  0.661
2004 Grinberg I, Cooper VR, Shin YH, Rappe AM, Baring TJ, Cable SB. Accelerated modeling and new ferroelectric materials for Naval SONAR Proceedings - Department of Defense High Performance Computing Modernization Program Users Group Conference, Ugc 2004. 27-33.  0.644
2004 Cooper VR, Kolpak AM, Rappe AM. Oxide-supported metal thin film catalysts: The how and why? Acs National Meeting Book of Abstracts. 228: CATL-25.  0.76
2003 Yourdshahyan Y, Grinberg I, Sai N, Cooper VR, Mason SE, Rappe AM, Kauffman RP. Relating fundamental chemistry and smart materials with DFT calculations Proceedings - 2003 User Group Conference. 20-35. DOI: 10.1109/DODUGC.2003.1253370  0.785
2003 Kauffman RP, Rappe AM. Vacancies below the (111) surface of Pd Physical Review B - Condensed Matter and Materials Physics. 67: 854031-854036. DOI: 10.1103/Physrevb.67.085403  0.333
2003 Yourdshahyan Y, Cooper VR, Kolpak AM, Rappe AM. Catalytic behavior at the nanoscale: CO adsorption on Al2O 3-supported Pt clusters Proceedings of Spie - the International Society For Optical Engineering. 5223: 223-231.  0.757
2002 Grinberg I, Cooper VR, Rappe AM. Relationship between local structure and phase transitions of a disordered solid solution. Nature. 419: 909-11. PMID 12410319 DOI: 10.1038/Nature01115  0.785
2002 Grinberg I, Yourdshahyan Y, Rappe AM. CO on PT(111) puzzle: A possible solution Journal of Chemical Physics. 117: 2264-2270. DOI: 10.1063/1.1488596  0.561
2002 Yourdshahyan Y, Rappe AM. Structure and energetics of alkanethiol adsorption on the Au(111) surface Journal of Chemical Physics. 117: 825-833. DOI: 10.1063/1.1483072  0.316
2001 Grinberg I, Ramer NJ, Rappe AM. Quantitative criteria for transferable pseudopotentials in density functional theory Physical Review B - Condensed Matter and Materials Physics. 63: 2011021-2011024. DOI: 10.1103/Physrevb.63.201102  0.798
2001 Lewis SP, Rappe AM. Controlling adsorbate vibrational lifetimes using superlattices Physical Review B - Condensed Matter and Materials Physics. 63: 854021-854025. DOI: 10.1103/Physrevb.63.085402  0.581
2001 Yourdshahyan Y, Zhang HK, Rappe AM. n-alkyl thiol head-group interactions with the Au(111) surface Physical Review B - Condensed Matter and Materials Physics. 63: 814051-814054. DOI: 10.1103/Physrevb.63.081405  0.309
2001 Lin X, Ramer NJ, Rappe AM, Hass KC, Schneider WF, Trout BL. Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study Journal of Physical Chemistry B. 105: 7739-7747. DOI: 10.1021/Jp011133P  0.771
2001 Walter EJ, Lewis SP, Rappe AM. First principles study of carbon monoxide adsorption on zirconia-supported copper Surface Science. 495: 44-50. DOI: 10.1016/S0039-6028(01)01498-4  0.742
2000 Ramer NJ, Rappe AM. Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr1-xTix)O3 Physical Review B - Condensed Matter and Materials Physics. 62: R743-R746. DOI: 10.1103/Physrevb.62.R743  0.783
2000 Grinberg I, Ramer NJ, Rappe AM. Transferable relativistic Dirac-Slater pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 62: 2311-2314. DOI: 10.1103/Physrevb.62.2311  0.78
2000 Walter EJ, Lewis SP, Rappe AM. Investigation of chemisorbed molecular states for oxygen on rhodium (111) Journal of Chemical Physics. 113: 4388-4391. DOI: 10.1063/1.1287714  0.751
2000 Ramer NJ, Rappe AM. Application of a new virtual crystal approach for the study of disordered perovskites Journal of Physics and Chemistry of Solids. 61: 315-320. DOI: 10.1016/S0022-3697(99)00300-5  0.769
1999 Ramer NJ, Rappe AM. Designed nonlocal pseudopotentials for enhanced transferability Physical Review B - Condensed Matter and Materials Physics. 59: 12471-12478. DOI: 10.1103/Physrevb.59.12471  0.741
1999 Lewis SP, Rappe AM. Structural and vibrational properties of carbon monoxide adlayers on the copper (001) surface Journal of Chemical Physics. 110: 4619-4633. DOI: 10.1063/1.478344  0.606
1999 Walter EJ, Rappe AM. Accurate and efficient determination of chemisorption energies using pseudopotentials Surface Science. 427: 11-14. DOI: 10.1016/S0039-6028(99)00225-3  0.681
1998 Walter EJ, Lewis SP, Rappe AM. Internally consistent predictions of surface structural relaxations Proceedings of Spie - the International Society For Optical Engineering. 3272: 196-200. DOI: 10.1117/12.307127  0.751
1998 Pykhtin MV, Lewis SP, Mele EJ, Rappe AM. Collective motion and structural order in adsorbate vibrational dynamics Physical Review Letters. 81: 5940-5943. DOI: 10.1103/Physrevlett.81.5940  0.683
1998 Lewis SP, Wei CY, Mele EJ, Rappe AM. Efficient scaling of calculations involving separable nonlocal potentials Physical Review B - Condensed Matter and Materials Physics. 58: 3482-3485. DOI: 10.1103/Physrevb.58.3482  0.671
1998 Wei CY, Lewis SP, Mele EJ, Rappe AM. Structure and vibrations of the vicinal copper (211) surface Physical Review B - Condensed Matter and Materials Physics. 57: 10062-10068. DOI: 10.1103/Physrevb.57.10062  0.694
1998 Ramer NJ, Mele EJ, Rappe AM. Theoretical examination of stress fields in Pb(Zr0.5Ti0.5)O3 Ferroelectrics. 206: 31-46. DOI: 10.1080/00150199808009147  0.755
1998 Lewis SP, Pykhtin MV, Mele EJ, Rappe AM. Continuum elastic theory of adsorbate vibrational relaxation Journal of Chemical Physics. 108: 1157-1161. DOI: 10.1063/1.475478  0.684
1997 Meade RD, Rappe AM, Brommer KD, Joannopoulos JD, Alherhand OL. Erratum: Accurate theoretical analysis of photonic band-gap materials [Phys. Rev. B 48, 8434 (1993)] Physical Review B. 55: 15942-15942. DOI: 10.1103/Physrevb.55.15942  0.455
1997 Wei C, Lewis SP, Mele EJ, Rappe AM. Reciprocity theorems and pseudoelectric fields for ab initio force calculations Physical Review B - Condensed Matter and Materials Physics. 55: 15356-15359. DOI: 10.1103/Physrevb.55.15356  0.668
1997 Králik B, Rappe AM, Louie SG. Variational Monte Carlo calculation of the spin gap in the v = 1 quantum Hall liquid Physical Review B - Condensed Matter and Materials Physics. 56: 4760-4771.  0.355
1996 Lewis SP, Rappe AM. Substrate-Adsorbate Coupling in CO-Adsorbed Copper. Physical Review Letters. 77: 5241-5244. PMID 10062751 DOI: 10.1103/Physrevlett.77.5241  0.594
1995 Sasaki T, Rappe AM, Louie SG. Ab initio optimized pseudopotential calculations of magnetic systems. Physical Review. B, Condensed Matter. 52: 12760-12765. PMID 9980441 DOI: 10.1103/Physrevb.52.12760  0.423
1995 Králik B, Rappe AM, Louie SG. Theory of the spin-flip excitations in the nu =1 quantum Hall liquid. Physical Review. B, Condensed Matter. 52: 11626-11629. PMID 9980286 DOI: 10.1103/Physrevb.52.R11626  0.452
1993 Robertson WM, Arjavalingam G, Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Observation of surface photons on periodic dielectric arrays. Optics Letters. 18: 528-30. PMID 19802190 DOI: 10.1364/Ol.18.000528  0.463
1993 Meade RD, Rappe AM, Brommer KD, Joannopoulos JD, Alerhand OL. Accurate theoretical analysis of photonic band-gap materials. Physical Review. B, Condensed Matter. 48: 8434-8437. PMID 10007041 DOI: 10.1103/PhysRevB.48.8434  0.375
1993 Dal Pino A, Rappe AM, Joannopoulos JD. Ab initio investigation of carbon-related defects in silicon. Physical Review. B, Condensed Matter. 47: 12554-12557. PMID 10005448 DOI: 10.1103/Physrevb.47.12554  0.453
1993 Meade RD, Rappe AM, Brommer KD, Joannopoulos JD. Nature of the photonic band gap: some insights from a field analysis Journal of the Optical Society of America B-Optical Physics. 10: 328-332. DOI: 10.1364/Josab.10.000328  0.464
1993 Robertson WM, Arjavalingam G, Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Measurement of the photon dispersion relation in two-dimensional ordered dielectric arrays Journal of the Optical Society of America B-Optical Physics. 10: 322-327. DOI: 10.1364/Josab.10.000322  0.457
1992 Robertson WM, Arjavalingam G, Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Measurement of photonic band structure in a two-dimensional periodic dielectric array. Physical Review Letters. 68: 2023-2026. PMID 10045284 DOI: 10.1103/PhysRevLett.68.2023  0.352
1992 Needels M, Rappe AM, Bristowe PD, Joannopoulos JD. Ab initio study of a grain boundary in gold. Physical Review. B, Condensed Matter. 46: 9768-9771. PMID 10002790 DOI: 10.1103/Physrevb.46.9768  0.479
1992 Rappe AM, Dal Pino A, Needels M, Joannopoulos JD. Mixed-basis pseudopotential method applied to iterative diagonalization techniques. Physical Review. B, Condensed Matter. 46: 7353-7357. PMID 10002469 DOI: 10.1103/Physrevb.46.7353  0.396
1992 Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Existence of a photonic band gap in two dimensions Applied Physics Letters. 61: 495-497. DOI: 10.1063/1.107868  0.479
1992 Rappe AM, Joannopoulos JD, Bash PA. A test of the utility of plane-waves for the study of molecules from first principles Journal of the American Chemical Society. 114: 6466-6469. DOI: 10.1021/Ja00042A026  0.452
1992 Yablonovitch E, Gmitter TJ, Leung KM, Meade RD, Rappe AM, Brommer KD, Joannopoulos JD. 3-dimensional photonic band structure Optical and Quantum Electronics. 24: S273-S283. DOI: 10.1007/Bf00625828  0.45
1991 Yablonovitch E, Gmitter TJ, Meade RD, Rappe AM, Brommer KD, Joannopoulos JD. Donor and acceptor modes in photonic band structure. Physical Review Letters. 67: 3380-3383. PMID 10044719 DOI: 10.1103/Physrevlett.67.3380  0.452
1991 Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD. Erratum: Optimized pseudopotentials Physical Review. B, Condensed Matter. 44: 13175-13176. PMID 10021556 DOI: 10.1103/Physrevb.44.13175.3  0.638
1991 Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Photonic bound states in periodic dielectric materials. Physical Review. B, Condensed Matter. 44: 13772-13774. PMID 9999587 DOI: 10.1103/Physrevb.44.13772  0.459
1991 Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Electromagnetic Bloch waves at the surface of a photonic crystal. Physical Review. B, Condensed Matter. 44: 10961-10964. PMID 9999136 DOI: 10.1103/Physrevb.44.10961  0.438
1990 Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD. Optimized pseudopotentials. Physical Review. B, Condensed Matter. 41: 1227-1230. PMID 9993827 DOI: 10.1103/PhysRevB.41.1227  0.611
Low-probability matches (unlikely to be authored by this person)
2019 Tavakoli E, Kakekhani A, Kaviani S, Tan P, Mohammadi Ghaleni M, Asle Zaeem M, Rappe AM, Nejati S. In Situ Bottom-up Synthesis of Porphyrin-based Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 31801014 DOI: 10.1021/Jacs.9B10787  0.3
2012 Liu S, Srinivasan S, Grady MC, Soroush M, Rappe AM. Computational study of cyclohexanone-monomer co-initiation mechanism in thermal homo-polymerization of methyl acrylate and methyl methacrylate. The Journal of Physical Chemistry. A. 116: 5337-48. PMID 22548625 DOI: 10.1021/Jp2124394  0.299
2015 Qi Y, Rappe AM. Designing Ferroelectric Field-Effect Transistors Based on the Polarization-Rotation Effect for Low Operating Voltage and Fast Switching Physical Review Applied. 4. DOI: 10.1103/Physrevapplied.4.044014  0.298
2015 Brenner TM, Egger DA, Rappe AM, Kronik L, Hodes G, Cahen D. Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually "High"? The Journal of Physical Chemistry Letters. 6: 4754-7. PMID 26631359 DOI: 10.1021/Acs.Jpclett.5B02390  0.297
2016 Paduani C, Rappe AM. Assemblage of Superalkali Complexes with Ever Low-Ionization Potentials. The Journal of Physical Chemistry. A. PMID 27463269 DOI: 10.1021/Acs.Jpca.6B05958  0.297
2015 Baeumer C, Saldana-Greco D, Martirez JM, Rappe AM, Shim M, Martin LW. Ferroelectrically driven spatial carrier density modulation in graphene. Nature Communications. 6: 6136. PMID 25609217 DOI: 10.1038/Ncomms7136  0.297
2020 Gao Z, Wang S, Berry J, Zhang Q, Gebhardt J, Parkin WM, Avila J, Yi H, Chen C, Hurtado-Parra S, Drndić M, Rappe AM, Srolovitz DJ, Kikkawa JM, Luo Z, et al. Large-area epitaxial growth of curvature-stabilized ABC trilayer graphene. Nature Communications. 11: 546. PMID 31992694 DOI: 10.1038/S41467-019-14022-3  0.296
2019 Barzilay M, Qiu T, Rappe AM, Ivry Y. Epitaxial TiO x Surface in Ferroelectric BaTiO 3 : Native Structure and Dynamic Patterning at the Atomic Scale Advanced Functional Materials. 30: 1902549. DOI: 10.1002/Adfm.201902549  0.296
2014 Liu S, Srinivasan S, Grady MC, Soroush M, Rappe AM. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate International Journal of Quantum Chemistry. 114: 345-360. DOI: 10.1002/Qua.24572  0.296
2015 Liu S, Zheng F, Koocher NZ, Takenaka H, Wang F, Rappe AM. Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites. The Journal of Physical Chemistry Letters. 6: 693-9. PMID 26262488 DOI: 10.1021/Jz502666J  0.295
2016 Tao J, Rappe AM. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability. The Journal of Chemical Physics. 144: 031102. PMID 26801013 DOI: 10.1063/1.4940397  0.295
2011 Kim S, Schoenberg MR, Rappe AM. Polarization dependence of palladium deposition on ferroelectric lithium niobate (0001) surfaces. Physical Review Letters. 107: 076102. PMID 21902406 DOI: 10.1103/Physrevlett.107.076102  0.295
2016 Paduani C, Rappe AM. Design of New Complexes of Inorganic Salts Based on Lithium and Magnesium Hydroxides and Carbonates for Usage as Propellants and Flame Retardants. The Journal of Physical Chemistry. A. PMID 27617670 DOI: 10.1021/Acs.Jpca.6B07848  0.295
2017 Paduani C, Rappe AM. A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent International Journal of Hydrogen Energy. 42: 3019-3026. DOI: 10.1016/J.Ijhydene.2016.09.124  0.294
2015 Islam MA, Saldana-Greco D, Gu Z, Wang F, Breckenfeld E, Lei Q, Xu R, Hawley CJ, Xi XX, Martin LW, Rappe AM, Spanier JE. Surface Chemically Switchable Ultraviolet Luminescence from Interfacial Two-Dimensional Electron Gas. Nano Letters. PMID 26675987 DOI: 10.1021/Acs.Nanolett.5B04461  0.292
2018 Gebhardt J, Rappe AM. Mix and Match: Organic and Inorganic Ions in the Perovskite Lattice. Advanced Materials (Deerfield Beach, Fla.). e1802697. PMID 30570799 DOI: 10.1002/Adma.201802697  0.292
2000 Pykhtin MV, Rappe AM, Lewis SP. Adsorbate aggregation and relaxation of low-frequency vibrations Journal of Chemical Physics. 113: 10265-10271. DOI: 10.1063/1.1323227  0.29
2017 Lu H, Liu S, Ye Z, Yasui S, Funakubo H, Rappe AM, Gruverman A. Asymmetry in mechanical polarization switching Applied Physics Letters. 110: 222903. DOI: 10.1063/1.4983381  0.287
2019 Xu R, Liu S, Saremi S, Gao R, Wang JJ, Hong Z, Lu H, Ghosh A, Pandya S, Bonturim E, Chen ZH, Chen LQ, Rappe AM, Martin LW. Kinetic control of tunable multi-state switching in ferroelectric thin films. Nature Communications. 10: 1282. PMID 30894533 DOI: 10.1038/S41467-019-09207-9  0.286
2015 Koocher NZ, Saldana-Greco D, Wang F, Liu S, Rappe AM. Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surfaces. The Journal of Physical Chemistry Letters. 6: 4371-4378. PMID 26722974 DOI: 10.1021/Acs.Jpclett.5B01797  0.286
2016 Wieder BJ, Kim Y, Rappe AM, Kane CL. Double Dirac Semimetals in Three Dimensions. Physical Review Letters. 116: 186402. PMID 27203335 DOI: 10.1103/Physrevlett.116.186402  0.285
2015 Azuri I, Meirzadeh E, Ehre D, Cohen SR, Rappe AM, Lahav M, Lubomirsky I, Kronik L. Unusually Large Young's Moduli of Amino Acid Molecular Crystals. Angewandte Chemie (International Ed. in English). PMID 26373817 DOI: 10.1002/Anie.201505813  0.284
2018 Debbichi L, Lee S, Cho H, Rappe AM, Hong K, Jang MS, Kim H. Perovskite Solar Cells: Mixed Valence Perovskite Cs2 Au2 I6 : A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency (Adv. Mater. 12/2018) Advanced Materials. 30: 1870080. DOI: 10.1002/Adma.201870080  0.281
2018 Egger DA, Bera A, Cahen D, Hodes G, Kirchartz T, Kronik L, Lovrincic R, Rappe AM, Reichman DR, Yaffe O. What Remains Unexplained about the Properties of Halide Perovskites? Advanced Materials (Deerfield Beach, Fla.). e1800691. PMID 29569287 DOI: 10.1002/Adma.201800691  0.281
2016 Lim JS, Saldana-Greco D, Rappe AM. Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations Physical Review B. 94. DOI: 10.1103/Physrevb.94.165151  0.281
2019 Kakekhani A, Katti RN, Rappe AM. Water in hybrid perovskites: Bulk MAPbI3 degradation via super-hydrous state Apl Materials. 7: 041112. DOI: 10.1063/1.5087290  0.279
2017 D. Kim H, Yang J, Qi Y, Rappe AM. Adsorption of Benzene on the RuO2(110) Surface The Journal of Physical Chemistry C. 121: 1585-1590. DOI: 10.1021/Acs.Jpcc.6B08236  0.278
2011 Luo Z, Kim S, Kawamoto N, Rappe AM, Johnson AT. Growth mechanism of hexagonal-shape graphene flakes with zigzag edges. Acs Nano. 5: 9154-60. PMID 21999584 DOI: 10.1021/Nn203381K  0.278
2014 Morales EH, Martirez JM, Saidi WA, Rappe AM, Bonnell DA. Coexisting surface phases and coherent one-dimensional interfaces on BaTiO3(001). Acs Nano. 8: 4465-73. PMID 24742245 DOI: 10.1021/Nn501759G  0.278
2019 Agrawal P, Campanini M, Rappe A, Liu S, Grillo V, Hébert C, Erni R, Passerone D, Rossell MD. Structure and properties of edge dislocations in BiFeO3 Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.034410  0.277
2019 Zhou Z, Jin Z, Qiu T, Rappe AM, Subotnik JE. 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. PMID 31869225 DOI: 10.1021/Acs.Jctc.9B00952  0.275
2020 Burger AM, Gao L, Agarwal R, Aprelev A, Spanier JE, Rappe AM, Fridkin VM. Shift photovoltaic current and magnetically induced bulk photocurrent in piezoelectric sillenite crystals Physical Review B. 102. DOI: 10.1103/Physrevb.102.081113  0.275
2018 Gebhardt J, Rappe AM. Transition metal inverse-hybrid perovskites Journal of Materials Chemistry A. 6: 14560-14565. DOI: 10.1039/C8Ta02785D  0.274
2015 Moghadam N, Liu S, Srinivasan S, Grady MC, Rappe AM, Soroush M. Theoretical study of intermolecular chain transfer to polymer reactions of alkyl acrylates Industrial and Engineering Chemistry Research. 54: 4148-4165. DOI: 10.1021/Ie504110N  0.272
2002 Rogers CL, Rappe AM. Geometric formulation of quantum stress fields Physical Review B - Condensed Matter and Materials Physics. 65: 2241171-2241178. DOI: 10.1103/Physrevb.65.224117  0.266
2013 Moghadam N, Liu S, Srinivasan S, Grady MC, Soroush M, Rappe AM. Computational study of chain transfer to monomer reactions in high-temperature polymerization of alkyl acrylates. The Journal of Physical Chemistry. A. 117: 2605-18. PMID 23406348 DOI: 10.1021/Jp3100798  0.266
2018 Qi Y, Liu S, Lindenberg AM, Rappe AM. Ultrafast Electric Field Pulse Control of Giant Temperature Change in Ferroelectrics. Physical Review Letters. 120: 055901. PMID 29481168 DOI: 10.1103/Physrevlett.120.055901  0.266
2014 Moghadam N, Srinivasan S, Grady MC, Rappe AM, Soroush M. Theoretical study of chain transfer to solvent reactions of alkyl acrylates. The Journal of Physical Chemistry. A. 118: 5474-87. PMID 24971646 DOI: 10.1021/Jp5020669  0.263
2003 Casalegno M, Mella M, Rappe AM. Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization Journal of Chemical Physics. 118: 7193-7201. DOI: 10.1063/1.1562605  0.262
2020 Qiu T, Kronik L, Rappe AM. A General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations. Journal of Chemical Theory and Computation. PMID 32456435 DOI: 10.1021/Acs.Jctc.0C00238  0.262
2000 Lin X, Zhang H, Rappe AM. Optimization of quantum Monte Carlo wave functions using analytical energy derivatives Journal of Chemical Physics. 112: 2650-2654. DOI: 10.1063/1.480839  0.26
2014 Liu S, Srinivasan S, Tao J, Grady MC, Soroush M, Rappe AM. Modeling spin-forbidden monomer self-initiation reactions in spontaneous free-radical polymerization of acrylates and methacrylates. The Journal of Physical Chemistry. A. 118: 9310-8. PMID 25188223 DOI: 10.1021/Jp503794J  0.258
2018 Chen F, Zhu Y, Liu S, Qi Y, Hwang HY, Brandt NC, Lu J, Quirin F, Enquist H, Zalden P, Hu T, Goodfellow J, Sher M, Hoffmann MC, Zhu D, ... ... Rappe AM, et al. Reply to “Comment on ‘Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO3 ' ” Physical Review B. 97. DOI: 10.1103/Physrevb.97.226102  0.257
2008 Shin YH, Lee BJ, Rappe AM. Bond-valence model of ferroelectric PbTiO3 Journal of the Korean Physical Society. 52: 1206-1210. DOI: 10.3938/Jkps.52.1206  0.256
2017 Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M, Kronik L, Lubomirsky I. Erratum: Origin and structure of polar domains in doped molecular crystals. Nature Communications. 8: 15590. PMID 28485379 DOI: 10.1038/Ncomms15590  0.256
2016 Hart JL, Liu S, Lang AC, Hubert A, Zukauskas A, Canalias C, Beanland R, Rappe AM, Arredondo M, Taheri ML. Electron-beam-induced ferroelectric domain behavior in the transmission electron microscope: Toward deterministic domain patterning Physical Review B. 94. DOI: 10.1103/Physrevb.94.174104  0.255
2015 Baeumer C, Saldana-Greco D, Martirez JM, Rappe AM, Shim M, Martin LW. Erratum: Ferroelectrically driven spatial carrier density modulation in graphene. Nature Communications. 6: 6371. PMID 25666202 DOI: 10.1038/Ncomms7371  0.249
2018 Gao Z, Zhang Q, Naylor CH, Kim Y, Abidi IH, Ping J, Ducos P, Zauberman J, Zhao MQ, Rappe AM, Luo Z, Ren L, Johnson ATC. Crystalline Bilayer Graphene with Preferential Stacking from Ni-Cu Gradient Alloy. Acs Nano. PMID 29509401 DOI: 10.1021/Acsnano.7B06992  0.247
2018 Yang J, Qi Y, Kim H, Rappe A. Mechanism of Benzene Tribopolymerization on the RuO2 (110) Surface Physical Review Applied. 9. DOI: 10.1103/Physrevapplied.9.044038  0.247
2015 Tao J, Liu S, Zheng F, Rappe AM. Quantum pressure and chemical bonding: Influence of magnetic fields on electron localization Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.060401  0.241
2018 Gebhardt J, Rappe AM. Doping of BiFeO3 : A comprehensive study on substitutional doping Physical Review B. 98. DOI: 10.1103/Physrevb.98.125202  0.24
2017 Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M, Kronik L, Lubomirsky I. Corrigendum: Origin and structure of polar domains in doped molecular crystals. Nature Communications. 8: 14597. PMID 28262695 DOI: 10.1038/Ncomms14597  0.239
2015 Berry J, Buonassisi T, Egger DA, Hodes G, Kronik L, Loo YL, Lubomirsky I, Marder SR, Mastai Y, Miller JS, Mitzi DB, Paz Y, Rappe AM, Riess I, Rybtchinski B, et al. Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges. Advanced Materials (Deerfield Beach, Fla.). 27: 5102-12. PMID 26223962 DOI: 10.1002/Adma.201502294  0.238
2020 Fang Z, Gao H, Venderbos JWF, Rappe AM. Ideal near-Dirac triple-point semimetal in III-V semiconductor alloys Physical Review B. 101. DOI: 10.1103/Physrevb.101.125202  0.233
2018 Riazi H, A. Shamsabadi A, Grady MC, Rappe AM, Soroush M. Experimental and Theoretical Study of the Self-Initiation Reaction of Methyl Acrylate in Free-Radical Polymerization Industrial & Engineering Chemistry Research. 57: 532-539. DOI: 10.1021/Acs.Iecr.7B04648  0.226
2021 Schankler AM, Gao L, Rappe AM. Large Bulk Piezophotovoltaic Effect of Monolayer 2-MoS. The Journal of Physical Chemistry Letters. 1244-1249. PMID 33497221 DOI: 10.1021/acs.jpclett.0c03503  0.225
2020 Laki S, Shamsabadi AA, Riazi H, Grady MC, Rappe AM, Soroush M. Experimental and Mechanistic Modeling Study of Self-Initiated High-Temperature Polymerization of Ethyl Acrylate Industrial & Engineering Chemistry Research. 59: 2621-2630. DOI: 10.1021/Acs.Iecr.9B05050  0.224
2015 Qi Y, Martirez JMP, Saidi WA, Urban JJ, Yun WS, Spanier JE, Rappe AM. Modified Schottky emission to explain thickness dependence and slow depolarization in BaTiO3 nanowires Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.245431  0.219
1986 Rhodes M, Perline R, Aronson J, Rappe A. Field triage for on-scene helicopter transport. Journal of Trauma-Injury Infection and Critical Care. 26: 963-969. PMID 3783787 DOI: 10.1097/00005373-198611000-00002  0.21
2015 Hart J, Jablonski M, Lang A, Damadoran A, Liu S, Arredondo M, Martin LW, Rappe A, Taheri ML. Toward Deterministic Switching in Ferroelectric Systems: Insight Gained from In Situ TEM Microscopy and Microanalysis. 21: 1347-1348. DOI: 10.1017/S1431927615007527  0.209
2022 Zhao X, Ball ML, Kakekhani A, Liu T, Rappe AM, Loo YL. A charge transfer framework that describes supramolecular interactions governing structure and properties of 2D perovskites. Nature Communications. 13: 3970. PMID 35804028 DOI: 10.1038/s41467-022-31567-y  0.205
2024 Zhang T, Coen F, Rappe AM. Strain-Induced Topological Phase Transitions Covering the Indicator in Orthorhombic LiAuBi. Nano Letters. PMID 38320301 DOI: 10.1021/acs.nanolett.3c04279  0.194
2023 Lin C, Zhang Z, Dai Z, Wu M, Liu S, Chen J, Hua C, Lu Y, Zhang F, Lou H, Dong H, Zeng Q, Ma J, Pi X, Zhou D, ... ... Rappe AM, et al. Solution epitaxy of polarization-gradient ferroelectric oxide films with colossal photovoltaic current. Nature Communications. 14: 2341. PMID 37095113 DOI: 10.1038/s41467-023-37823-z  0.192
2023 Gallop NP, Maslennikov DR, Mondal N, Goetz KP, Dai Z, Schankler AM, Sung W, Nihonyanagi S, Tahara T, Bodnarchuk MI, Kovalenko MV, Vaynzof Y, Rappe AM, Bakulin AA. Ultrafast vibrational control of organohalide perovskite optoelectronic devices using vibrationally promoted electronic resonance. Nature Materials. PMID 37985838 DOI: 10.1038/s41563-023-01723-w  0.181
2023 Han H, Jacquet Q, Jiang Z, Sayed FN, Jeon JC, Sharma A, Schankler AM, Kakekhani A, Meyerheim HL, Park J, Nam SY, Griffith KJ, Simonelli L, Rappe AM, Grey CP, et al. Li iontronics in single-crystalline T-NbO thin films with vertical ionic transport channels. Nature Materials. PMID 37500959 DOI: 10.1038/s41563-023-01612-2  0.176
2021 Menahem M, Dai Z, Aharon S, Sharma R, Asher M, Diskin-Posner Y, Korobko R, Rappe AM, Yaffe O. Strongly Anharmonic Octahedral Tilting in Two-Dimensional Hybrid Halide Perovskites. Acs Nano. PMID 34003630 DOI: 10.1021/acsnano.1c02022  0.176
2023 Jaszewski ST, Calderon S, Shrestha B, Fields SS, Samanta A, Vega FJ, Minyard JD, Casamento JA, Maria JP, Podraza NJ, Dickey EC, Rappe AM, Beechem TE, Ihlefeld JF. Infrared Signatures for Phase Identification in Hafnium Oxide Thin Films. Acs Nano. PMID 38015799 DOI: 10.1021/acsnano.3c08371  0.167
2022 Zhou S, Zhang J, Rappe AM. Strain-induced antipolar phase in hafnia stabilizes robust thin-film ferroelectricity. Science Advances. 8: eadd5953. PMID 36427321 DOI: 10.1126/sciadv.add5953  0.159
2017 Gebhardt J, Rappe AM. Accuracy and Transferability ofAb InitioElectronic Band Structure Calculations for Doped BiFeO3 Journal of Physics: Conference Series. 921: 012009. DOI: 10.1088/1742-6596/921/1/012009  0.158
2022 Jiang Z, Rappe AM. Uncovering the Electrolyte-Dependent Transport Mechanism of LiO in Lithium-Oxygen Batteries. Journal of the American Chemical Society. PMID 36442495 DOI: 10.1021/jacs.2c09700  0.158
2022 Mohamed SIGP, Zhang T, Jiang Z, Rappe AM, Nejati S. One-Step Synthesis of Cationic Covalent Organic Frameworks. The Journal of Physical Chemistry Letters. 10030-10034. PMID 36264234 DOI: 10.1021/acs.jpclett.2c02543  0.156
2023 Mohamed SIGP, Namvar S, Zhang T, Shahbazi H, Jiang Z, Rappe AM, Salehi-Khojin A, Nejati S. Vapor-Phase Synthesis of Electrocatalytic Covalent Organic Frameworks. Advanced Materials (Deerfield Beach, Fla.). e2309302. PMID 38145558 DOI: 10.1002/adma.202309302  0.154
2020 Kondori A, Jiang Z, Esmaeilirad M, Tamadoni Saray M, Kakekhani A, Kucuk K, Navarro Munoz Delgado P, Maghsoudipour S, Hayes J, Johnson CS, Segre CU, Shahbazian-Yassar R, Rappe AM, Asadi M. Kinetically Stable Oxide Overlayers on Mo P Nanoparticles Enabling Lithium-Air Batteries with Low Overpotentials and Long Cycle Life. Advanced Materials (Deerfield Beach, Fla.). e2004028. PMID 33169392 DOI: 10.1002/adma.202004028  0.152
2023 Zhang Z, Zhang J, Liu ZJ, Dahod NS, Paritmongkol W, Brown N, Stollmann A, Lee WS, Chien YC, Dai Z, Nelson KA, Tisdale WA, Rappe AM, Baldini E. Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite. Science Advances. 9: eadg4417. PMID 37585532 DOI: 10.1126/sciadv.adg4417  0.151
2010 Rappe AM. Polarized semiconductor solid oxides based on ferroelectrics: New materials for photovoltaic devices Acs National Meeting Book of Abstracts.  0.15
2012 Martirez JMP, Morales EH, Saidi WA, Bonnell DA, Rappe AM. Atomic and electronic structure of the BaTiO3(001) (√5×√5)R26.6 surface reconstruction Physical Review Letters. 109. DOI: 10.1103/PhysRevLett.109.256802  0.13
2023 Banerjee S, Hawthorne N, Batteas JD, Rappe AM. Two-Legged Molecular Walker and Curvature: Mechanochemical Ring Migration on Graphene. Journal of the American Chemical Society. 145: 26765-26773. PMID 38049385 DOI: 10.1021/jacs.3c08850  0.13
2023 Roller D, Rappe AM, Kronik L, Hellman O. Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory. Journal of Chemical Theory and Computation. PMID 37384777 DOI: 10.1021/acs.jctc.3c00217  0.128
2022 Banerjee S, Rappe AM. Mechanochemical Molecular Migration on Graphene. Journal of the American Chemical Society. 144: 7181-7188. PMID 35417156 DOI: 10.1021/jacs.1c13193  0.123
2015 Liu S, Zheng F, Koocher NZ, Takenaka H, Wang F, Rappe AM. Ferroelectric domain wall induced band gap reduction and charge separation in organometal halide perovskites Journal of Physical Chemistry Letters. 6: 693-699. DOI: 10.1021/jz502666j  0.121
2022 Biswas S, Banerjee S, Shlain MA, Bardin AA, Ulijn RV, Nannenga BL, Rappe AM, Braunschweig AB. Photomechanochemical control over stereoselectivity in the [2 + 2] photodimerization of acenaphthylene. Faraday Discussions. PMID 36134559 DOI: 10.1039/d2fd00122e  0.117
2023 Behrendt D, Banerjee S, Clark C, Rappe AM. High-Throughput Computational Screening of Bioinspired Dual-Atom Alloys for CO Activation. Journal of the American Chemical Society. PMID 36795018 DOI: 10.1021/jacs.2c13253  0.115
1993 Robertson WM, Arjavalingam G, Meade RD, Brommer KD, Rappe AM, Joannopoulos JD. Determination of photonic band gaps and dispersion in two-dimensional dielectric arrays with ultrafast electromagnetic transients Springer Series in Chemical Physics. 513-514.  0.11
1993 Meade RD, Rappe AM, Brommer KD, Joannopoulus JD. Nature of the photonic band-gap: some insights from a field analysis Journal of the Optical Society of America B: Optical Physics. 10: 328-332.  0.094
2014 Koocher NZ, Martirez JMP, Rappe AM. Theoretical model of oxidative adsorption of water on a highly reduced reconstructed oxide surface Journal of Physical Chemistry Letters. 5: 3408-3414. DOI: 10.1021/jz501635f  0.091
1995 Králik B, Rappe AM, Louie SG. Theory of the spin-flip excitations in the ν=1 quantum Hall liquid Physical Review B. 52: R11626-R11629. DOI: 10.1103/PhysRevB.52.R11626  0.089
2021 Kronik L, Rappe AM. Hydrogen freedom linked to perovskite efficiency. Nature Materials. PMID 33927393 DOI: 10.1038/s41563-021-01010-6  0.088
2015 Streller F, Wabiszewski GE, Durham DB, Yang F, Yang J, Qi Y, Srolovitz DJ, Rappe AM, Carpick RW. Novel materials solutions and simulations for nanoelectromechanical switches Electrical Contacts, Proceedings of the Annual Holm Conference On Electrical Contacts. 2015: 363-369. DOI: 10.1109/HOLM.2015.7355122  0.083
2013 Liu S, Srinivasan S, Grady MC, Soroush M, Rappe AM. Hydrogen-bonding-suppressed backbiting reactions in radical polymerization of acrylates: A computational study of solvent effects Computational Molecular Science and Engineering Forum 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 54-55.  0.081
2019 Riazi H, Arabi Shamsabadi A, Grady M, Rappe A, Soroush M. Method of Moments Applied to Most-Likely High-Temperature Free-Radical Polymerization Reactions Processes. 7: 656. DOI: 10.3390/pr7100656  0.071
1993 Robertson WM, Arjavalingham G, Meade RD, Brommer KD, Rappe AM, Joannopoulus JD. Measurement of the photon dispersion relation in two-dimensional ordered dielectric arrays Journal of the Optical Society of America B: Optical Physics. 10: 322-327.  0.067
1992 Rappe AM, Joannopoulos JD, Bash PA. A test of the utility of plane waves for the study of molecules from first principles Journal of the American Chemical Society. 114: 6466-6469.  0.061
2011 Rier T, Srinivasan S, Soroush M, Kalfas GA, Grady MC, Rappe AM. Macroscopic mechanistic modeling and optimization of a self-initiated high-temperature polymerization reactor Proceedings of the American Control Conference. 3071-3076.  0.051
2016 Shamsabadi A, Moghadam N, Srinivasan S, Corcoran P, Grady M, Rappe A, Soroush M. Correction: Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling Processes 2016, 4, 15 Processes. 4: 26. DOI: 10.3390/pr4030026  0.05
2013 Moghadam N, Liu S, Srinivasan S, Grady MC, Soroush M, Rappe AM. A theoretical study of mechanisms of alkyl acrylate polymer chain transfer to several solvents Computational Molecular Science and Engineering Forum 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 16-18.  0.05
2016 Arabi Shamsabadi A, Moghadam N, Srinivasan S, Corcoran P, Grady M, Rappe A, Soroush M. Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling Processes. 4: 15. DOI: 10.3390/pr4020015  0.045
2018 Riazi H, Shamsabadi A, Corcoran P, Grady M, Rappe A, Soroush M. On the Thermal Self-Initiation Reaction of n-Butyl Acrylate in Free-Radical Polymerization Processes. 6: 3. DOI: 10.3390/pr6010003  0.027
2013 Liu S, Srinivasan S, Grady M, Soroush M, Rappe AM. New insights on mechanisms of backbiting and Î2-scission reactions in self-initiated polymerization of methyl acrylate Computational Molecular Science and Engineering Forum 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 14-15.  0.025
2013 Liu S, Srinivasan S, Grady M, Soroush M, Rappe AM. New insights on mechanisms of backbiting and β-scission reactions in self-initiated polymerization of methyl acrylate Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 1: 22-23.  0.023
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