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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

221 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any innacuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.48
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  0.6
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  0.88
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  0.88
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  1
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  0.88
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  0.76
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  0.72
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  0.88
2018 Takenaka H, Grinberg I, Rappe AM. Seeing the forest and the trees. Nature Materials. PMID 29941921 DOI: 10.1038/s41563-018-0117-2  1
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  0.76
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  0.36
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  0.88
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  0.88
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  0.88
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  0.88
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  1
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  0.88
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  1
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  0.72
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  0.88
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  0.88
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  0.88
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  1
2016 Liu S, Grinberg I, Rappe AM. Intrinsic ferroelectric switching from first principles. Nature. 534: 360-3. PMID 27306186 DOI: 10.1038/nature18286  1
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  1
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  0.88
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  1
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  1
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  1
2016 Liu S, Kim Y, Tan LZ, Rappe AM. Strain induced ferroelectric topological insulator. Nano Letters. PMID 26814668 DOI: 10.1021/acs.nanolett.5b04545  1
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  1
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  1
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  1
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  1
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  0.64
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  1
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  1
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  1
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  1
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  1
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  0.76
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  1
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  1
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  1
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  1
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  0.76
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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.  1
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.  1
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.  1
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.  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
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  1
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  1
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  1
2010 Rappe AM. Polarized semiconductor solid oxides based on ferroelectrics: New materials for photovoltaic devices Acs National Meeting Book of Abstracts 1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Bennett JW, Grinberg I, Rappe AM. Decreasing the band gap: Highly polarized oxides for solar conversion Acs National Meeting Book of Abstracts 1
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 1
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 1
2008 Shin YH, Lee BJ, Rappe AM. Bond-valence model of ferroelectric PbTiO3 Journal of the Korean Physical Society. 52: 1206-1210.  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Grinberg I, Rappe AM. First principles calculations, crystal chemistry and properties of ferroelectric perovskites Phase Transitions. 80: 351-368. DOI: 10.1080/01411590701228505  1
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  1
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  1
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  1
2007 Kolpak AM, Grinberg I, Rappe AM. Ferroelectric PbTiO3-supported Pt films as tunable catalysts Acs National Meeting Book of Abstracts 1
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.  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2004 Grinberg I, Rappe AM. Silver solid solution piezoelectrics Applied Physics Letters. 85: 1760-1762. DOI: 10.1063/1.1787946  1
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  1
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.  1
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.  1
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  1
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  1
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.  1
2003 Kauffman RP, Rappe AM. Vacancies below the (111) surface of Pd Physical Review B - Condensed Matter and Materials Physics. 67: 854031-854036.  1
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  1
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  1
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  1
2002 Rogers CL, Rappe AM. Geometric formulation of quantum stress fields Physical Review B - Condensed Matter and Materials Physics. 65: 2241171-2241178.  1
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  1
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  1
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.  1
2001 Lewis SP, Rappe AM. Controlling adsorbate vibrational lifetimes using superlattices Physical Review B - Condensed Matter and Materials Physics. 63: 854021-854025.  1
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.  1
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  1
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  1
2000 Grinberg I, Ramer NJ, Rappe AM. Transferable relativistic Dirac-Slater pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 62: 2311-2314.  1
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.  1
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.  1
2000 Walter EJ, Lewis SP, Rappe AM. Investigation of chemisorbed molecular states for oxygen on rhodium (111) Journal of Chemical Physics. 113: 4388-4391.  1
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  1
1999 Ramer NJ, Rappe AM. Designed nonlocal pseudopotentials for enhanced transferability Physical Review B - Condensed Matter and Materials Physics. 59: 12471-12478.  1
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.  1
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  1
1998 Pykhtin MV, Lewis SP, Mele EJ, Rappe AM. Collective motion and structural order in adsorbate vibrational dynamics Physical Review Letters. 81: 5940-5943.  1
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.  1
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.  1
1998 Lewis SP, Pykhtin MV, Mele EJ, Rappe AM. Continuum elastic theory of adsorbate vibrational relaxation Journal of Chemical Physics. 108: 1157-1161.  1
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.  1
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.  1
1996 Lewis SP, Rappe AM. Substrate-Adsorbate Coupling in CO-Adsorbed Copper. Physical Review Letters. 77: 5241-5244. PMID 10062751  1
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  1
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  0.84
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  1
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  1
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  1
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  1
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.  1
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.  1
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.  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
1991 Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD. Erratum: Optimized pseudopotentials Physical Review. B, Condensed Matter. 44: 13175-13176. PMID 10021556  1
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  1
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  1
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  1
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