
401. S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, "Negative Differential Resistance in Transport through Organic Molecules on Silicon," Phys. Rev. Lett 98, 066807 (2007). 402. P. Zhang, S.G. Louie, and M.L. Cohen, "ElectronPhonon Renormalization in Cuprate Superconductors," Phys. Rev. Lett. 98, 067005 (2007). 403. S. Saito, S.G. Louie, and M.L. Cohen, "Site Selectivities of Alkali Ions in CsRb2C60 and Cs2RbC60 Superconductors," Solid State Comm. 142, 186 (2007). 404. S. Saito, S.G. Louie, and M.L. Cohen, "Electronic Structure and Energetics of MgB2 Nanotube," J. Phys. Soc. Japan 76, 043707 (2007). 405. L. Yang, C. D. Spataru, S. G. Louie, and M. Y. Chou, "Enhanced Electronhole Interaction and Optical Absorption in a Silicon Nanowire," Phys. Rev. B 75, 201304 (2007). 406. J. Deslippe, C.D. Spataru, D. Prendergast, and S.G. Louie, "Bound Excitons in Metallic Singlewalled Carbon Nanotubes," Nano Letters 7, 1626 (2007). 407. M.J. Comstock, N. Levy, A. Kirakosian, J. Cho, F. Lauterwasser, J.H. Harvey, D.A. Strubbe, J.M.J. Frechet, D. Trauner, S.G. Louie, and M.F. Crommie, "Reversible Photomechanical Switching of Individual Engineered Molecules at a Metallic Surface," Phys. Rev. Lett. 99, 038301 (2007). 408. Y.Y. Wang, R. Yamachika, A. Wachowiak, S.G. Louie, and M.F. Crommie, "Novel Orientational Ordering and Reentrant Metallicity in KxC60 Monolayers for 3 x 5," Phys. Rev. Lett. 99, 086402 (2007). 409. C.H. Park, F. Giustino, M.L. Cohen, and S.G. Louie, "Velocity Renormalization and Carrier Lifetime in Graphene from the ElectronPhonon Interaction," Phys. Rev. Lett. 99, 086804 (2007). 410. H. J. Choi, M. L. Cohen, and S. G. Louie, "FirstPrinciples ScatteringState Approach for Nonlinear Electrical Transport in Nanostructures," Phys. Rev. B 76, 155420 (2007). 411. F. Giustino, M.L. Cohen, and S.G. Louie, "ElectronPhonon Interaction Using Wannier Functions," Phys. Rev. B 76, 165108 (2007). 412. L. Yang, M.L. Cohen, and S.G. Louie, "Excitonic Effects in the Optical Spectra of Graphene Nanoribbons," Nano Letters 7, 3112 (2007). 413. S.Y. Quek, L. Venkatarman, H.J. Choi, S.G. Louie, M.S. Hybertsen, and J.B. Neaton, "AmineGold Linked SingleMolecule Circuits: Experiment and Theory," Nano Lett. 7, 3477 (2007). 414. L. Yang, C.H. Park, Y.W. Son, M.L. Cohen, and S.G. Louie, "Quasiparticle Energies and Band Gaps of Graphene Nanoribbons," Phys. Rev. Lett. 99, 186801 (2007). 415. Y.W. Son, M.L. Cohen, and S.G. Louie, "Electric Field Effects on Spin Transport in Defective Metallic Carbon Nanotubes," Nano Letters 7, 3518 (2007). 416. R.B. Capaz, C.D. Spataru, S. IsmailBeigi, and S.G. Louie, "Excitons in Carbon Nanotubes: Diameter and Chirality Trends," Phys. Stat. Sol. (b) 244, 4016 (2007). 417. F. Wang, D.J. Cho, B. Kessler, J. Deslippe, P.J. Schuck, S.G. Louie, A. Zettl, T.F. Heinz, and Y.R. Shen, "Observation of Excitons in OneDimensional Metallic SingleWalled Carbon Nanotubes," Phys. Rev. Lett. 99, 227401 (2007). 418. L. Kong, J.R. Chelikowsky, J.B. Neaton, and S.G. Louie, "Realspace Pseudopotential Calculations of Spindependent Electron Transport in Magnetic Molecular Junctions," Phys. Rev. B 76, 235422 (2007). 419. B. Lee, L.W. Wang, C.D. Spataru, and S G. Louie, "Nonlocal Exchange Correlation in Screenedexchange Density Functional Methods," Phys. Rev. B 76, 245114 (2007). 420. C.D. Spataru, S. IsmailBeigi, R.B. Capaz, and S.G. Louie, "Quasiparticle and Excitonic Effects in the Optical Response of Nanotubes and Nanoribbons," in Carbon Nanotubes: Advanced Topics in the Synthesis, Structure, Properties and Applications, A. Jorio, M. S. Dresselhaus, G. Dresselhaus (eds.), Topics in Applied Physics 111 (SpringerVerlag, Heidelberg, Germany, 2008), p. 195. 421. Y.Y. Wang, E. Kioupakis, X. Lu, D. Wegner, R. Yamachika, J.E. Dahl, R.M.K. Carlson, S.G. Louie, and M.F. Crommie, "Spatially Resolved Electronic and Vibronic Properties of Single Diamondoid Molecules," Nature Mater. 7, 38 (2008). 422. J. Deslippe and S.G. Louie, "Excitons and Manyelectron Effects in the Optical Response of Carbon Nanotubes and Other Onedimensional Nanostructures," Proc. SPIE 6892, 68920U1 (2008). 423. P. Zhang, S. Saito, S.G. Louie, and M.L. Cohen, "Theory of the Electronic Structure of Alternating MgB2 and Graphene Layered Structures," Phys. Rev. B 77, 052501 (2008). 424. C.H. Park, L. Yang, Y.W. Son, M.L. Cohen, and S.G. Louie, "Anisotropic Behaviours of Massless Dirac Fermions in Graphene Under Periodic Potentials," Nature Physics 4, 213 (2008). 425. C.H. Park, F. Giustino, J.L. McChesney, A. Bostwick, T. Ohta, E. Rotenberg, M.L. Cohen, and S.G. Louie, "Van Hove Singularity and Apparent Anisotropy in the Electronphonon Interaction in Graphene," Phys. Rev. B 77, 113410 (2008). 426. K.H. Khoo, J.B. Neaton, H.J. Choi, and S.G. Louie, "Contact Dependence of the Conductance of H2 Molecular Junctions from First Principles," Phys. Rev. B 77, 115326 (2008). 427. Y.M. Byun, H.J. Choi, S.G. Louie, and M.L. Cohen, "Lowenergy Structures of K Atoms in Expanded K3C60 Monolayers: Ab Initio Pseudopotential Densityfunctional Calculations," Phys. Rev. B 77, 115418 (2008). 428. E. Kioupakis, P. H. Zhang, M. L. Cohen, and S. G. Louie, "GW Quasiparticle Corrections to the LDA+U/GGA+U Electronic Structure of bcc Hydrogen," Phys. Rev. B 77, 155114 (2008). 429. F. Giustino, M.L. Cohen, and S.G. Louie, "Small Phonon Contribution to the Photoemission Kink in the Copper Oxide Superconductors," Nature 452, 975 (2008). 430. J. Noffsinger, F. Giustino, S. G. Louie, and M. L. Cohen, "Firstprinciples Study of Superconductivity and Fermisurface Nesting in Ultrahard Transition Metal Carbides," Phys. Rev. B 77, 180507 (2008). 431. J.D. Sau, J.B. Neaton, H.J. Choi, S.G. Louie, and M.L. Cohen, "Electronic Energy Levels of Weakly Coupled Nanostructures: C60 Metal Interfaces," Phys. Rev. Lett. 101, 026804 (2008). 432. C.H. Park and S.G. Louie, "Energy Gaps and Stark Effect in Boron Nitride Nanoribbons," Nano Lett. 8, 2200 (2008). 433. G. Kim, S.H. Jhi, N. Park, S.G. Louie, and M.L. Cohen, "Optimization of Metal Dispersion in Doped Graphitic Materials for Hydrogen Storage," Phys. Rev. B 78, 085408 (2008). 434. K.H. Khoo, J.B. Neaton, Y.W. Son, M.L. Cohen, and S.G. Louie, "Negative Differential Resistance in Carbon Atomic Wirecarbon Nanotube Junctions," Nano Lett. 8>, 2900 (2008). 435. C.H. Park, Y.W. Son, L. Yang, M.L. Cohen, and S.G. Louie, "Electron Beam Supercollimation in Graphene Superlattices," Nano Lett. 8, 2920 (2008). 436. C.H. Park, L. Yang, Y.W. Son, M.L. Cohen, and S.G. Louie, "New Generation of Massless Dirac Fermions in Graphene under External Periodic Potentials," Phys. Rev. Lett. 101, 126804 (2008). 437. L. Yang, M.L. Cohen, S.G. Louie, "Magnetic Edgestate Excitons in Zigzag Graphene Nanoribbons," Phys. Rev. Lett. 101, 186401 (2008). 438. C.H. Park, F. Giustino, M.L. Cohen, and S.G. Louie, "Electronphonon Interactions in Graphene, Bilayer Graphene, and Graphite," Nano Lett. 8, 4229 (2008). [Erratum: Nano Lett. 9, 1731 (2009)] 439. J. B. Neaton, D. Prendergast, S. Whitelam, and S. G. Louie, "Understanding Nanoscale Systems at the Molecular Foundry," SciDAC Review 10, 22 (2008). 440. C.H. Park, F. Giustino, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Firstprinciples Study of Electron Linewidths in Graphene," Phys. Rev. Lett. 102, 076803 (2009). [Erratum: Phys. Rev. Lett. 102, 189904(E) (2009)] 441. H.J. Choi, S.G. Louie, and M.L. Cohen, "Anisotropic Eliashberg Theory for Superconductivity in Compressed and Doped MgB2," Phys. Rev B 79, 094518 (2009). 442. C.O. Girit, J.C. Meyer, R. Erni, M.D. Rossell, C. Kisielowski, Li Yang, C.H. Park, M.F. Crommie, M.L. Cohen, S.G. Louie, and A. Zettl, "Graphene at the Edge: Stability and Dynamics," Science 323, 1705 (2009). 443. J. Noffsinger, F. Giustino, S.G. Louie, and M.L. Cohen, "Origin of Superconductivity in Borondoped Silicon Carbide from First Principles," Phys. Rev B 79, 104511 (2009). 444. J. Deslippe, M. Dipoppa, D. Prendergast, M.V.O. Moutinho, R.B. Capaz, and S.G. Louie, "Electronhole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra," Nano Lett. 9, 1330 (2009). 445. J. Noffsinger, S.G. Louie, F. Giustino, and M.L. Cohen, "Role of Fluorine in the Iron Pnictides: Phonon Softening and Effective Hole Doping," Phys. Rev. Lett. 102, 147003 (2009). 446. C.D. Spataru, M.S. Hybertsen, S.G. Louie, and A.J. Millis, "GW Approach to Anderson Model out of Equilibrium: Coulomb Blockade and False Hysteresis in the IV Characteristics," Phys. Rev. B 79, 155110 (2009) 447. S.Y. Quek, M. Kamenetska, M.L. Steigerwald, H.J. Choi, S.G. Louie, M.S. Hybertsen, J.B. Neaton, and L. Venkataraman, "Mechanically Controlled Binary Conductance Switching of a Singlemolecule Junction," Nature Nanotechnol. 4, 230 (2009). 448. C.H. Park and S.G. Louie, "Making Massless Dirac Fermions from a Patterned Twodimensional Electron Gas," Nano Lett. 9, 1793 (2009). 449. C.H. Park, Y.W. Son, L. Yang, M.L. Cohen, and S.G. Louie, "Landau Levels and Quantum Hall Effect in Graphene Superlattices," Phys. Rev. Lett. 103, 046808 (2009). 450. H.J. Choi, S.G. Louie, and M.L. Cohen, "Prediction of Superconducting Properties of CaB2 Using Anisotropic Eliashberg Theory," Phys. Rev. B 80, 064503 (2009). 451. H. Lee, J. Ihm, M.L. Cohen, and S.G. Louie, "Calciumdecorated Carbon Nanotubes for High Capacity Hydrogen Storage," Phys. Rev. B 80, 115412 (2009). 452. L. Yang, J. Deslippe, C.H. Park, M.L. Cohen, and S.G. Louie, "Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene," Physical Review Lett. 103, 186802 (2009). 453. S.K. Choi, D.H. Lee, S.G. Louie, and J. Clarke, "Localization of MetalInduced Gap States at the MetalInsulator Interface: Origin of Flux Noise in SQUIDs and Superconducting Qubits," Phys. Rev. Lett. 103, 197001 (2009). 454. S.Y. Quek, H.J. Choi, S.G. Louie, and J.B. Neaton, "Length Dependence of Conductance in Aromatic SingleMolecule Junctions," Nano Lett. 9, 3949 (2009). 455. C. Tao, J. Sun, X. Zhang, R. Yamachika, D. Wegner, Y. Bahri, G. Samsonidze, M.L. Cohen, S.G. Louie, T.D. Tilley, R.A. Segalman, and M.F. Crommie, "Spatial Resolution of a Type II Heterojunction in a Single Bipolar Molecule," Nano Lett. 9, 3963 (2009). 456. C.H. Park, F. Giustino, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Angleresolved Photoemission Spectra of Graphene from Firstprinciples," Nano Lett. 9, 4234 (2009). 457. D. Prendergast and S.G. Louie, "Blochstatebased Interpolation: An Efficient Generalization of the Shirley Approach to Interpolating Electronic Structure," Phys. Rev B 80, 235126 (2009). 458. V.W. Brar, S. Wickenburg, M. Panlasigui, C.H. Park, T.O. Wehling, Y. Zhang, R. Decker, C. Girit, A.V. Balatsky, S.G. Louie, A. Zettl, and M.F. Crommie, "Observation of CarrierDensityDependent ManyBody Effects in Graphene via Tunneling Spectroscopy," Phys. Rev. Lett. 104, 036805 (2010). 459. T.T. Tang, Y. Zhang, C.H. Park, B. Geng, C. Girit, Z. Hao, M.C. Martin, A. Zettl, M.F. Crommie, S.G. Louie, Y.R. Shen, and F. Wang, "A Tunable PhononExciton Fano System in Bilayer Graphene," Nature Nano. 5, 32 (2010). 460. C.H. Park and S.G. Louie, "Tunable Excitons in Biased Bilayer Graphene," Nano Lett. 10, 426 (2010). 461. J. L. Janssen, M. Cote, S.G. Louie, and M.L. Cohen, "ElectronPhonon Coupling in C60 Using Hybrid Functionals," Phys. Rev. B 81, 073106 (2010). 462. F. Giustino, M.L. Cohen, and S.G. Louie, "GW Method with the SelfConsistent Sternheimer Equation," Phys. Rev. B 81, 115105 (2010). 463. B.D. Malone, S.G. Louie, and M.L. Cohen, "Electronic and Optical Properties of BodyCentered Tetragonal Si and Ge," Phys. Rev. B 81, 115201 (2010). 464. H.K. Lee, J. Ihm, M.L. Cohen, and S.G. Louie, "CalciumDecorated GrapheneBased Nanostructures for HighCapacity Hydrogen Storage," Nano Lett. 10, 793 (2010). 465. M.J. Comstock, D.A. Strubbe, L. BerbilBautista, N. Levy, J. Cho, D. Poulsen, J. M. J. Frechet, S.G. Louie, and M.F. Crommie, "Determination of Photoswitching Dynamics through Chiral Mapping of Single Molecules Using a Scanning Tunneling Microscope," Phys. Rev. Lett. 104, 178301 (2010). 466. O.V. Yazyev and S.G. Louie, "Topological Defects in Graphene: Dislocations and Grain Boundaries," Phys. Rev. B 81, 195420 (2010). 467. L.Z. Tan, C.H. Park, and S.G. Louie, "Graphene Dirac Fermions in Onedimensional Inhomogeneous Field Profiles: Transforming Magnetic to Electric Field," Phys. Rev. B 81, 195426 (2010). 468. M. Kamenetska, S.Y. Quek, A.C. Whalley, M.L. Steigerwald, H.J. Choi, S.G. Louie, C. Nuckolls, M.S. Hybertsen, J.B. Neaton, and L. Venkataraman, "Conductance and Geometry of Pyridinelinked Singlemolecule Junctions," J. Am. Chem. Soc. 132, 6817 (2010). 469. F.D. Vila, D.A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S.G. Louie, and J.J. Rehr, "Basis Set Effects on the Hyperpolarizability of CHCl3: Gaussiantype Orbitals, Numerical Basis Sets and Realspace Grids," J. Chem. Phys. 133, 034111 (2010). 470. G.S. Do, J. Kim, S.H. Jhi, C.H. Park, S.G. Louie, and M.L. Cohen, "Ab Initio Calculations of Pressureinduced Structural Phase Transitions of GeTe," Phys. Rev. B 82, 054121 (2010). 471. B.C. Shih, Y. Xue, P. Zhang, M.L. Cohen, and S.G. Louie, "Quasiparticle band gap of ZnO: High accuracy from the conventional G0W0 approach," Phys. Rev. Lett. 105, 146401 (2010). 472. O.V. Yazyev and S.G. Louie, "Electronic Transport in Polycrystalline Graphene," Nature Mater. 9, 806 (2010). 473. J. Noffsinger, F. Giustino, B.D. Malone, C.H. Park, S.G. Louie, and M.L. Cohen, "EPW: A program for calculating the electronphonon coupling using maximally localized Wannier functions," Comput. Phys. Comm. 181, 2140 (2010). 474. H.K. Lee, M.L. Cohen, and S.G. Louie, "Selective functionalization of halogens on zigzag graphene nanoribbons: A route to the separation of zigzag graphene nanoribbons," Appl. Phys. Letters 97, 233101 (2010). 475. F. Giustino, S.G. Louie, and M.L. Cohen, "Electronphonon renormalization of the direct band gap of diamond," Phys. Rev. Lett. 105, 265501 (2010). 476. B.S. Geng, J. Horng, Y.B. Zhang, T.T. Tang, C.H. Park, C. Girit, Z. Lao, M. Martin, A. Zettl, M.F. Crommie, S.G. Louie, and F. Wang, "Optical Spectroscopy of Bilayer Graphene," Physica Stat. Solidi B 247, 2931 (2010). 477. E. Kioupakis, M.L. Tiago, and S.G. Louie, "Quasiparticle Electronic Structure of Bismuth Telluride in the GW Approximation," Phys. Rev. B 82, 245203 (2010). 478. O.V. Yazyev, J.E. Moore, and S.G. Louie, "Spin Polarization and Transport of Surface States in the Topological Insulators Bi2Se3 and Bi2Te3 from First Principles," Phys. Rev. Lett. 105, 266806 (2010). 479. V.W. Brar, R. Decker, H.M. Solowan, Y. Wang, L. Maserati, K.T. Chan, H. Lee, C.O. Girit, A Zettl, S.G. Louie, M.L. Cohen, and M.F. Crommie, "Gatecontrolled Ionization and Screening of Cobalt Adatoms on a Graphene Surface," Nature Physics 7, 43 (2011). 480. C.H. Park, L.Z. Tan, and S.G. Louie, "Theory of the Electronic and Transport Properties of Graphene Under a Periodic Electric or Magnetic Field," Physica E 43, 651 (2011). 481. S.Y. Quek, H.J. Choi, S.G. Louie, and J.B. Neaton, "Thermopower of Amineâ€“Goldlinked Aromatic Molecular Junctions from First Principles," ACS Nano 5, 551 (2011). 482. N. Alem, O.V. Yazyev, C. Kisielowski, P. Denes, U. Dahmen, P. Hartel, M. Haider, M. Bischoff, B. Jiang, S.G. Louie, and A. Zettl, "Probing the OutofPlane Distortion of Single Point Defects in Atomically Thin Hexagonal Boron Nitride at the Picometer Scale," Phys. Rev. Lett. 106, 126102 (2011). 483. C.F. Chen, C.H. Park, B.W. Boudouris, J. Horng, B. Geng, C. Girit, A. Zettl, M.F. Crommie, R.A. Segalman, S.G. Louie, and F. Wang, "Controlling Inelastic Light Scattering Quantum Pathways in Graphene," Nature 471, 617 (2011). 484. H. Oh, H.J. Choi, S.G. Louie, and M.L. Cohen, "Fermi Surfaces and Quantum Oscillations in the Underdoped HighTc Superconductors YBa2Cu3O6.5 and YBa2Cu4O8," Phys. Rev. B 84, 014518(2011). 485. D.A. Siegel, C.H. Park, C. Hwang, J. Deslippe, A.V. Federov, S.G. Louie, and A. Lanzara, "Manybody Interactions in Quasifreestanding Graphene," Proc. Natl. Acad. Sci. U.S.A. 108 11365 (2011). 486. L.Z. Tan, C.H. Park, and S.G. Louie, "New Dirac Fermions in Periodically Modulated Bilayer Graphene," Nano Lett. 11 2596 (2011). 487. C. Tao, L. Jiao, O.V. Yazyev, Y.C. Chen, J. Feng, X. Zhang, R.B. Capaz, J.M. Tour, A. Zettl, S.G. Louie, H. Dai, and M.F. Crommie, "Spatially Resolving Edge States of Chiral Graphene Nanoribbons," Nature Physics 7, 616 (2011). 488. H.C. Hsueh, G.Y. Guo, and S.G. Louie, "Excitonic Effects in the Optical Properties of an SiC Sheet and Nanotubes," Phys. Rev. B 84, 85404 (2011). 489. G.P. Zhang, D.A. Strubbe, S.G. Louie, and T.F. George, "Firstprinciples Prediction of Optical Secondorder Harmonic Generation in the Endohedral N@C60 Compound," Phys. Rev. A 84, 023837 (2011). 490. S. Blackburn, M. Cote, S.G. Louie, and M.L. Cohen, "Enhanced Electronphonon Coupling Near the Lattice Instability of Superconducting NbC1xNx from DensityFunctional Calculations," Phys. Rev. B 84, 104506 (2011). 491. C. Hwang, C.H. Park, D.A. Siegel, A.V. Fedorov, S.G. Louie, and A. Lanzara, "Direct Measurement of Quantum Phases in Graphene via Photoemission Spectroscopy," Phys. Rev. B 84, 125422 (2011). 492. O.V. Yazyev, R.B. Capaz, S.G. Louie, "Theory of Magnetic Edge States in Chiral Graphene Nanoribbons," Phys. Rev. B 84, 115406 (2011). 493. G. Samsonidze, M. Jain, J. Deslippe, M.L. Cohen, and S.G. Louie, "Simple Approximate Physical Orbitals for GW Quasiparticle Calculations, " Phys. Rev. Lett 107, 186404 (2011). 494. G. Samsonidze, M.L. Cohen, and S.G. Louie, "Compensationdoped Silicon for Photovoltaic Applications," Phys. Rev. B 84, 195201 (2011). 495. M. Jain, J.R. Chelikowsky, and S.G. Louie, "Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia," Phys. Rev. Lett. 107, 216803 (2011). 496. M. Jain, J.R. Chelikowsky, and S.G. Louie, "Reliability of Hybrid Functionals in Predicting Band Gaps," Phys. Rev. Lett. 107, 216806 (2011). 497. O.V. Yazyev, R.B. Capaz, and S.G. Louie, "Onedimensional Structural Irregularities in Graphene Chiral Edges and Grain Boundaries," J. Physics: Conference Series 302, 012016 (2011). 498. C.H. Park, F. Giustino, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Inelastic Carrier Lifetime in Bilayer Graphene," Appl. Phys. Lett. 100, 032106 (2012). 499. D.A. Strubbe, L. Lehtovaara, A. Rubio, M.A.L. Marques, and S.G. Louie, "Response Functions in TDDFT: Concepts and Implementation," in Fundamentals of TimeDependent Density Functional Theory (LNP 837); eds. M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio (Springer, Heidelberg, 2012). 500. O.V. Yazyev, E. Kioupakis, J.E. Moore, and S.G. Louie, "Quasiparticle Effects in the Bulk and Surfacestate Bands of Bi2Se3 and Bi2Te3 Topological Insulators," Phys. Rev. B 85, 161101 (2012).
