301. J. Lei, H. Sun, K.W. Yu, S.G. Louie, and M.L. Cohen, "Image potential states on periodically corrugated metal surfaces", Phys. Rev. B 63, 045408 (2001).

302. Y.-G. Yoon, M.S.C. Mazzoni, H.J. Choi, J. Ihm, and S.G. Louie, "Structural Deformation and Intertube Conductance of Crossed Carbon Nanotube Junctions", Phys. Rev. Lett. 86, 688 (2001).

303. S.G. Louie, "Electron-hole Interaction and Optical Excitations in Solids, Surfaces, and Polymers", in Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations (JK2000), Tsukuba, Japan (2001), p. 77.

304. G.-M. Rignanese, X. Blase, and S.G. Louie, "Quasiparticle Effects on Tunneling Currents: A Study of C2H4 Adsorbed on the Si(001)- (2  x  1) Surface", Phys. Rev. Lett. 86, 2110 (2001).

305. S. Ishii, K. Ohno, Y. Kawazoe, and S.G. Louie, "Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach", Phys. Rev. B 63, 155104 (2001).

306. S.-H. Jhi, S.G. Louie, M.L. Cohen, and J. Ihm "Vacancy Hardening and Softening in Transition Metal Carbides and Nitrides", Phys. Rev. Lett. 86, 3348 (2001).

307. M.L. Tiago, E.K. Chang, M. Rohlfing, and S.G. Louie, "Ab Initio Study of Optical Absorption Spectra of Semiconductors and Conjugated Polymers", in Proceedings of 25th International Conference on the Physics of Semiconductors, eds. N. Miura and T. Ando (Springer-Verlag, Berlin, 2001), p.79.

308. Y.-H. Kim, K.J. Chang, and S.G. Louie, "Band-gap Modification by Radial Deformation in C, BN, and BC3 Nanotubes", in Proceedings of 25th International Conference on the Physics of Semiconductors, eds. N. Miura and T. Ando (Springer-Verlag, Berlin, 2001), p. 1645.

309. Y.-H. Kim, K.J. Chang, and S.G. Louie, "Electronic structure of radially deformed BN and BC3 nanotubes", Phys. Rev. B. 63, 205408 (2001).

310. S.G. Louie, "Ab Initio Study of Optical Excitations: Role of Electron-hole Interaction", in Conference Proceedings (no. 577), Density Functional Theory and Its Appl. to Materials, eds. V.E. Van Doren, K. Van Alsenoy, and P. Geerlings (American Institute of Physics, Melville, N.Y. 2001), p. 151.

311. S.G. Louie, "Electronic Properties, Junctions, and Defects of Carbon Nanotubes", in Carbon Nanotubes, Topics in Applied Physics 80, eds. M.S. Dresselhaus, G. Dresselhaus, and P. Avouris (Springer-Verlag, Heidelberg, 2001), p. 113.

312. S.-H. Jhi, S.G. Louie, M.L. Cohen, and J.W. Morris, Jr., "Mechanical Instability and Ideal Shear Strength of Transition Metal Carbides and Nitrides", Phys. Rev. Lett. 87, 075503 (2001).

313. S. Ismail-Beigi, E.K. Chang, and S.G. Louie, "Coupling of Nonlocal Potentials to Electromagnetic Fields", Phys. Rev. Lett. 87, 087402 (2001).

314. H. Sun, S.-H. Jhi, D. Roundy, M.L. Cohen, and S.G. Louie, "Structural forms of cubic BC2N ", Phys. Rev. B 64, 094108 (2001).

315. Y.-G. Yoon and S.G. Louie, "Electronic Structure and Quantum Conductance of Carbon Nanotubes", in Nanostructured Carbon for Advanced Applications, eds G. Benedek et al (Kluwer,Dordrecht, 2001), p. 233.

316. E.K. Chang, X. Blase, and S.G. Louie, "Quasiparticle band structure of lanthanum hydride", Phys. Rev. B 64, 155108 (2001).

317. S.G. Louie, "Electronic Structure and Quantum Conductance of Nanotube Structures: Defects, Crossed-Tube Junctions, and Nanopeapods", in Nanonetwork Materials: Fullerenes, Nanotubes, and Related Systems, ed. S. Saito et al, American Institute of Physics, 101 (2001).

318. C.D. Spataru, M.A. Cazalilla, A. Rubio, L.X. Benedict, P.M. Echenique, and S.G. Louie, "Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects", Phys. Rev. Lett. 87, 246405 (2001).

319. P. H. Zhang, V.H. Crespi, E. Chang, S. G. Louie, and M.L. Cohen, "Theory of metastable group-IV alloys formed from CVD precursors", Phys. Rev. B 64, 235201 (2001).

320. J.C. Grossman, M.E. Colvin, N.L. Tran, S.G. Louie, and M.L. Cohen, "Aromaticity and Hydrogenation Patterns in Highly Strained Fullerenes", Chem. Phys. Lett. 356, 247 (2002).

321. S. Ishii, K. Ohno, Y. Kawazoe, and S.G. Louie, "Ab initio GW quasiparticle calculation of small alkali-metal clusters", Phys. Rev. B 65, 245109 (2002).

322. B. Sadigh, T.J. Lenosky, M.-J. Caturla, A.A. Quong, L.X. Benedict, T. Diaz de la Rubia, M.M. Giles, M. Foad, C.D. Spataru, and S.G. Louie, "Large Enhancement of Boron Solubility in Silicon Due to Biaxial Stress", Appl. Phys. Lett. 80, 4738 (2002).

323. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "The Origin of the Anomalous Superconducting Properties of MgB2" Nature 418, 758 (2002).

324. J.-L. Li, G.-M. Rignanese, E.K. Chang, X. Blase, and S.G. Louie, "GW study of the metal-insulator transition of bcc hydrogen", Phys. Rev. B 66, 035102 (2002).

325. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism", Phys. Rev. B 66, 020513 (2002).

326. Y.-G. Yoon, P. Delaney, and S.G. Louie, "Quantum conductance of multiwall carbon nanotubes", Phys. Rev. B 66, 073407 (2002).

327. S.-H. Jhi, S.G. Louie, and M.L. Cohen, "Electronic Properties of Bromine-Doped Carbon Nanotubes", Solid State Communications 123, 495 (2002).

328. L.X. Benedict, C.D. Spataru, and S.G. Louie, "Quasiparticle properties of a simple metal at high electron temperatures", Phys. Rev. B 66, 085116 (2002).

329. J.E. Northrup, M.L. Tiago, and S.G. Louie, "Surface energetics and growth of pentacene", Phys. Rev B 66, 121404 (2002).

330. W. D. Luo, S. Ismail-Beigi, M.L. Cohen, and S.G. Louie, "Quasiparticle band structure of ZnS and ZnSe", Phys. Rev. B 66, 195215 (2002).

331. V. Madhavan, T. Jamneala, K. Nagaoka, W. Chen, J.L. Li, S.G. Louie, and M.F. Crommie, "Observation of spectral evolution during the formation of a Ni2 Kondo molecule", Phys. Rev. B 66, 212411 (2002).

332. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "Superconductivity of MgB2 from First-Principles", CIMTEC 2002-3rd Forum on New Materials, 2nd International Conference "Computational Modelling and Simulation of Materials", eds. P. Vincenzini, A Lami (Techna, 2003), p. 15.

333. S. Ismail-Beigi and S.G. Louie, "Excited-State Forces within a First-Principles Green's Function Formalism", Phys. Rev. Lett. 90, 076401 (2003).

334. H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg Theory of MgB2: Tc, Isotope Effects, Superconducting Energy Gaps, Quasiparticles, and Specific Heat", Physica C 385, 66 (2003).

335. X. H. Lu, M. Grobis, K.H. Khoo, S.G. Louie, and M.F. Crommie, "Spatially Mapping the Spectral Density of a Single C60 Molecule", Phys. Rev. Lett. 90, 096802 (2003).

336. J.A. Alford, M.Y. Chou, E.K. Chang, and S.G. Louie, "First-principles studies of quasiparticle band structures of cubic YH3 and LaH3 ", Phys. Rev. B 67, 125110 (2003).

337. M.L. Tiago, J.E. Northrup, and S.G. Louie, "Ab initio calculation of the electronic and optical properties of solid pentacene", Phys. Rev. B 67 115212 (2003).

338. W.L. Yang, V. Brouet, X.J. Zhou, H.J. Choi, S.G. Louie, M.L. Cohen, S.A. Kellar, P.V. Bogdanov, A. Lanzara, A. Goldoni, F. Parmigiani, Z. Hussain, and Z.-X. Shen, "Band Structure and Fermi Surface of Electron-Doped C60 Monolayers", Science 300, 303 (2003).

339. M. Cardona, M.L. Cohen, and S.G. Louie, "Leopoldo Maximo Falicov 1933-1995", Biographical Memoirs 83, The National Academy Press, Washington, D.C. (2003), p. 3.

340. S.G. Louie, "Recollections of Walter Kohn", Walter Kohn: Personal Stories and Anecdotes Told by Friends and Collaborators, eds. M. Scheffler, P. Weinberger (Springer-Verlag, 2003), p. 138.

341. Y.G. Yoon, M.S.C. Mazzoni, and S.G. Louie, "Quantum Conductance of Carbon Nanotube Peapods", Appl. Phys. Lett. 83, 5217 (2003).

342. M. Grobis, X. H. Lu, K. H. Khoo, S.G. Louie, and M.F. Crommie, "Energy Resolved Imaging of  Fullerene Molecular Orbitals", AIP Conference Proceedings 696, Issue 1 (2003), p.20.

343. H. Sun, F.J. Ribeiro, J.-L. Li, D. Roundy, M.L. Cohen, and S.G. Louie, "Ab initio pseudopotential studies of equilibrium lattice structures and phonon modes of bulk BC3 ", Phys. Rev B 69, 024110 (2004).

344. H. J. Choi, D. Roundy, H. Sun, M. L. Cohen, and S. G. Louie, Reply to "Comment on `First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism' ", Phys. Rev. B 69, 056502 (2004).

345. C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, "Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes", Phys. Rev. Lett. 92, 077402 (2004).

346. C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, "Quasiparticle Energies, Excitonic Effects and Optical Absorption Spectra of Small-diameter Single-walled Carbon Nanotubes", Appl. Phys. A 78, 1129 (2004).

347. M. L. Tiago, S. Ismail-Beigi, and S. G. Louie, Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation, Phys. Rev. B 69, 125212 (2004).

348. K. H. Khoo, M. S. C. Mazzoni, and S. G. Louie, Tuning the electronic properties of boron nitride nanotubes with transverse electric fields: A giant dc Stark effect, Phys. Rev. B 69, 201401 (2004)

349. C. D. Spataru, L. X. Benedict, and S. G. Louie, Ab initio calculation of band-gap renormalization in highly excited GaAs, Phys. Rev. B 69, 205204 (2004).

350. S. Saito, K. Umemoto, S. G. Louie, and M. L. Cohen, "Energetics and structural stability of Cs3C60", Solid State Commun. 130, 335 (2004).

351. Y.-G. Yoon, B. G. Pfrommer, S. G. Louie, and A. Canning, "NMR chemical shifts in amino acids: effects of environments in the condensed phase", Solid State Commun. 131, 15 (2004). 

352. P. Tangney, S. G. Louie, and M. L. Cohen,"Dynamic Sliding Friction between Concentric Carbon Nanotubes", Phys. Rev. Lett. 93, 065503 (2004).

353. P. H. Zhang, W. D. Luo, V. H. Crespi, M. L. Cohen, and S. G. Louie, "Doping effects on the electronic and structural properties of CoO2 : An LSDA+U study", Phys. Rev. B 70, 085108 (2004).

354. X. H. Lu, M. Grobis, K. H. Khoo, S. G. Louie, and M. F. Crommie, "Charge transfer and screening in individual C60 molecules on metal substrates: A scanning tunneling spectroscopy and theoretical study", Phys. Rev. B 70, 115418 (2004).

355. R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Hydrostatic pressure effects on the structural and electronic properties of carbon nanotubes", phys. stat. sol. (b) 241, 3352 (2004).

356. M. Ishigami, H. J. Choi, S. Aloni, S. G. Louie, M. L. Cohen, and A. Zettl, "Identifying Defects in Nanoscale Materials", Phys. Rev. Lett. 93, 196803 (2004).

357. V. Brouet, W. L. Yang, X. J. Zhou, H. J. Choi, S. G. Louie, M. L. Cohen, A. Goldoni, F. Parmigiani, Z. Hussain, and Z. X. Shen, "Orientation-Dependent C60 Electronic Structures Revealed by Photoemission Spectroscopy", Phys. Rev. Lett. 93, 197601 (2004).

358. M. L. Tiago, M. Rohlfing, and S. G. Louie, "Bound excitons and optical properties of bulk trans-polyacetylene", Phys. Rev. B 70, 193204 (2004).

359. A. Trave, F. J. Ribeiro, S. G. Louie, and M. L. Cohen, "Energetics and structural characterization of C60 polymerization in BN and carbon nanopeapods", Phys. Rev. B 70, 205418 (2004).

360. P. H. Zhang, W. D. Luo, M. L. Cohen, and S. G. Louie,"Fermi Surface of NaxCoO2", Phys. Rev. Lett. 93, 236402 (2004).

361. W. D. Luo, W. Duan, S. G. Louie, and M. L. Cohen, "Structural and electronic properties of n -doped and p -doped SrTi O3 ", Phys. Rev. B 70, 214109 (2004).

362. R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes", Phys. Rev. Lett. 94, 036801 (2005).

363. M.L. Tiago, S. Ismail-Beigi, and S.G. Louie, "Photoisomerization of Azobenzene from First-Principles Constrained Density-Functional Calculations," J. Chem. Phys. 122, 094311 (2005).

364. M. Grobis, K.H. Khoo, R. Yamachika, X Lu, K. Nagaoka, S.G. Louie, M.F. Crommie, H. Kato and H. Shinohara, "Spatially Dependent Inelastic Tunneling in a Single Metallofullerene," Phys. Rev. Lett 94, 136802 (2005).

365. P.H. Zhang, R.B. Capaz, M. L. Cohen, and S.G. Louie, "Theory of Sodium Ordering in NaxCoO2," Phys. Rev. B 71, 153102 (2005).

366. S.Y. Zhou, G-H. Gweon, C.D. Spataru, J. Graf, D.-H. Lee, S.G. Louie and A. Lanzara, "Coexistence of Sharp Quasiparticle Dispersion and Disorder Features in Graphite," Phys. Rev. B 71, 161403 (2005).

367. S.-H. Jhi, D. J. Roundy, S. G. Louie, and M. L. Cohen, "Formation and Electronic Properties of Double-Walled Boron Nitride Nanotubes," Solid State Communications 134, 397 (2005).

368. P.H. Zhang, S.G. Louie, and M.L. Cohen, "Nonlocal Screening, Electron-Phonon coupling, and Phonon Renormalization in Metals," Phys. Rev. Lett. 94, 225502 (2005).

369. J.L. Li, G.M. Rignanese, and S.G. Louie, "Quasiparticle Energy Bands of NiO in the GW Approximation," Phys. Rev B 71, 193102 (2005).

370. R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie, "Temperature and hydrostatic pressure effects on the band gap of semiconducting carbon nanotubes," 27th Conference on the Physics of Semiconductors, AIP Conference  Proceedings  772 1047 (2005).

371. C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, "Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes," 27th Conference on the Physics of Semiconductors, AIP Conference Proceedings 772 1061 (2005).

372. S.G. Louie and A. Rubio, "Quasiparticle and Optical Properties of Solids and Nanostructures: The GW-BSE Approach," Handbook of Materials Modeling, ed. S. Yip (Springer, Dordrecht, The Netherlands, 2005), p. 215

373. J. B. Neaton, K. H. Khoo, C. D. Spataru, and S. G. Louie, "Electron Transport and Optical Properties of Carbon Nanostructures from First Principles," Computer Phys. Comm. 169, 1 (2005).

374. F. J. Ribeiro, J. B. Neaton, S. G. Louie, and M. L. Cohen, "Mechanism for Bias-assisted Indium Mass Transport on Carbon Nanotube Surfaces," Phys. Rev. B 72, 075302 (2005).

375. M. Grobis, K.H. Khoo, R. Yamachika, X. Lu, K. Nagaoka, S.G. Louie, H. Kato, H. Shinohara, and M.F. Crommie, "Spatially Dependent Inelastic Tunneling in Gd@C82," XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference  Proceedings 786, 8 (2005).

376. R.B. Capaz, C.D. Spataru, P. Tangney,  M.L. Cohen, and S.G. Louie, "Family behavior of the pressure and temperature dependences of  the band gap of semiconducting carbon nanotubes,? XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference  Proceedings 786, 411 (2005).    

377. S. Ismail-Beigi and S.G. Louie, "Self-Trapped Excitons in Silicon Dioxide:  Mechanism and Properties," Phys. Rev. Lett. 95, 156401 (2005).

378. A. Wachowiak, R. Yamachika, K.H. Khoo, Y Wang, M. Grobis, D.-H. Le, S.G. Louie, and M.F. Crommie, "Visualization of the Molecular Jahn-Teller Effect in an Insulating K4C60 Monolayer, "Science 310, 468 (2005).

379. P.T. Tangney, R.B. Capaz, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure," Nano Lett. 5, 2268 (2005).

380. Y.-W. Son, J. Ihm, M.L. Cohen, S.G. Louie, and H.J. Choi, "Electrical Switching in Metallic Carbon Nanotubes," Phys. Rev. Lett. 95, 216602 (2005).

381. S.-H. Jhi, S.G. Louie, and M.L. Cohen, "Reentrant Semiconducting Behavior of Zigzag Carbon Nanotubes at Substitutional Doping by Oxygen Dimers," Phys. Rev. Lett. 95, 226403 (2005).

382. C.D. Spataru, S. Ismail-Beigi, R.B. Capaz, and S.G. Louie, "Theory and Ab Initio Calculation of Radiative Lifetime of Excitons in Semiconducting Carbon Nanotubes," Phys. Rev. Lett. 95, 247402 (2005).

383. F.J. Ribeiro, P. Tangney, S.G. Louie, and M.L. Cohen, "Structural and Electronic Properties of Carbon in Hybrid Diamond-graphite Structures," Phys. Rev. B 72, 214109 (2005)

384. S.B. Cronin, Y. Yin, A. Walsh, R.B. Capaz, A. Stolyarov, P. Tangney, M.L. Cohen, S.G. Louie, A.K. Swan, M.S. Unlu, B.B. Goldberg, and M. Tinkham, "Temperature Dependence of the Optical Transition Energies of Carbon Nanotubes: The Role of Electron-Phonon Coupling and Thermal Expansion," Phys. Rev. Lett. 96, 127403 (2006).

385. H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg Theory and the Two-Band Model for the Superconducting Properties of MgB2," Phys. Rev. B 73, 104520 (2006).

386. C.H. Park, C.D. Spataru, and S.G. Louie, "Excitons and Many-Electron Effects in the Optical Response of Single-Walled Boron Nitride Nanotubes," Phys. Rev. Lett. 96, 126105 (2006).

387. E.B. Barros, R.B. Capaz, A. Jorio, G.G. Samsonidze, A.G. Souza Filho, S. Ismail-Beigi, C.D. Spataru, S.G. Louie, G. Dresselhaus, and M.S. Dresselhaus, "Selection Rules for One- and Two-Photon Absorption by Excitons in Carbon Nanotubes," Phys. Rev. B 73, 241406 (2006).

388. S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, "First-principles Studies of the Electronic Structure of Cyclopentene on Si(001): Density Functional Theory and GW Calculations," Phys. Status Solidi (b) 243, 2048 (2006).

389. Y.Z. Ma, C.D. Spataru, L. Valkunas, S.G. Louie, and G.R. Fleming, “Spectroscopy of Zigzag Single-Walled Carbon Nanotubes: Comparing Femtosecond Transient Absorption Spectra with Ab Initio Calculations," Phys. Rev. B 74, 085402 (2006).

390. S.Y. Zhou, G.-H. Gweon, J. Graf, A.V. Fedorov, C.D. Spataru, R.D. Diehl, Y. Kopelevich, D.-H. Lee, S.G. Louie, and A. Lanzara, "First Direct Observation of Dirac Fermions in Graphite," Nature Physics 2, 595 (2006).

391. S.G. Louie, "Predicting Materials and Properties: Theory of the Ground and Excited State," Conceptual Foundations of Materials: A Standard Model for Ground- and Excited-State Properties, vol. eds., S.G. Louie, M.L. Cohen (Elsevier, Amsterdam, 2006) p. 9.

392. R.B. Capaz, C.D. Spataru, S. Ismail-Beigi, and S.G. Louie, "Diameter and Chirality Dependence of Exciton Properties in Carbon Nanotubes," Phys. Rev. B 74, 121401 (2006).

393. F. J. Ribeiro, P. Tangney, S. G. Louie and M. L. Cohen, "Hypothetical Hard Structures of Carbon with Cubic Symmetry," Phys. Rev. B 74, 172101 (2006).

394. P. Tangney, M. L. Cohen, and S. G. Louie, "Giant Wave-Drag Enhancement of Friction in Sliding Carbon Nanotubes," Phys. Rev. Lett. 97, 195901 (2006).

395. Y.-W. Son, M. L. Cohen, and S. G. Louie, "Half-Metallic Graphene Nanoribbons," Nature 444, 347 (2006).

396. J.B. Neaton, M.S. Hybertsen, and S.G. Louie, "Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces," Phys. Rev. Lett. 97, 216405 (2006).

397. Y.-W. Son, M.L. Cohen, and S.G. Louie, "Energy Gaps in Graphene Nanoribbons," Phys. Rev. Lett. 97, 216803 (2006).

398. T. Miyake, P.H. Zhang, M.L. Cohen, and S.G. Louie, "Quasiparticle Energy of Semicore d-electrons in ZnS: Combined LDA+U and GW approach," Phys. Rev. 74, 245213 (2006).

399. F. Giustino, J.R. Yates, I. Souza, M.L. Cohen, and S.G. Louie, "Electron-Phonon Interaction via Electron and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined," Phys. Rev. Lett. 98, 047005 (2007).

400. I.H. Choi, P.Y. Yu, P. Tangney, and S.G. Louie, "Vibrational Properties of Single Walled Carbon Nanotubes Under Pressure from Raman Scattering Experiments and Molecular Dynamics," Phys. Status Sol. (b) 244, 121 (2007).

 

301. J. Lei, H. Sun, K.W. Yu, S.G. Louie, and M.L. Cohen, "Image potential states on periodically corrugated metal surfaces", Phys. Rev. B 63, 045408 (2001).

302. Y.-G. Yoon, M.S.C. Mazzoni, H.J. Choi, J. Ihm, and S.G. Louie, "Structural Deformation and Intertube Conductance of Crossed Carbon Nanotube Junctions", Phys. Rev. Lett. 86, 688 (2001).

303. S.G. Louie, "Electron-hole Interaction and Optical Excitations in Solids, Surfaces, and Polymers", in Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations (JK2000), Tsukuba, Japan (2001), p. 77.

304. G.-M. Rignanese, X. Blase, and S.G. Louie, "Quasiparticle Effects on Tunneling Currents: A Study of C2H4 Adsorbed on the Si(001)- (2  x  1) Surface", Phys. Rev. Lett. 86, 2110 (2001).

305. S. Ishii, K. Ohno, Y. Kawazoe, and S.G. Louie, "Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach", Phys. Rev. B 63, 155104 (2001).

306. S.-H. Jhi, S.G. Louie, M.L. Cohen, and J. Ihm "Vacancy Hardening and Softening in Transition Metal Carbides and Nitrides", Phys. Rev. Lett. 86, 3348 (2001).

307. M.L. Tiago, E.K. Chang, M. Rohlfing, and S.G. Louie, "Ab Initio Study of Optical Absorption Spectra of Semiconductors and Conjugated Polymers", in Proceedings of 25th International Conference on the Physics of Semiconductors, eds. N. Miura and T. Ando (Springer-Verlag, Berlin, 2001), p.79.

308. Y.-H. Kim, K.J. Chang, and S.G. Louie, "Band-gap Modification by Radial Deformation in C, BN, and BC3 Nanotubes", in Proceedings of 25th International Conference on the Physics of Semiconductors, eds. N. Miura and T. Ando (Springer-Verlag, Berlin, 2001), p. 1645.

309. Y.-H. Kim, K.J. Chang, and S.G. Louie, "Electronic structure of radially deformed BN and BC3 nanotubes", Phys. Rev. B. 63, 205408 (2001).

310. S.G. Louie, "Ab Initio Study of Optical Excitations: Role of Electron-hole Interaction", in Conference Proceedings (no. 577), Density Functional Theory and Its Appl. to Materials, eds. V.E. Van Doren, K. Van Alsenoy, and P. Geerlings (American Institute of Physics, Melville, N.Y. 2001), p. 151.

311. S.G. Louie, "Electronic Properties, Junctions, and Defects of Carbon Nanotubes", in Carbon Nanotubes, Topics in Applied Physics 80, eds. M.S. Dresselhaus, G. Dresselhaus, and P. Avouris (Springer-Verlag, Heidelberg, 2001), p. 113.

312. S.-H. Jhi, S.G. Louie, M.L. Cohen, and J.W. Morris, Jr., "Mechanical Instability and Ideal Shear Strength of Transition Metal Carbides and Nitrides", Phys. Rev. Lett. 87, 075503 (2001).

313. S. Ismail-Beigi, E.K. Chang, and S.G. Louie, "Coupling of Nonlocal Potentials to Electromagnetic Fields", Phys. Rev. Lett. 87, 087402 (2001).

314. H. Sun, S.-H. Jhi, D. Roundy, M.L. Cohen, and S.G. Louie, "Structural forms of cubic BC2N ", Phys. Rev. B 64, 094108 (2001).

315. Y.-G. Yoon and S.G. Louie, "Electronic Structure and Quantum Conductance of Carbon Nanotubes", in Nanostructured Carbon for Advanced Applications, eds G. Benedek et al (Kluwer,Dordrecht, 2001), p. 233.

316. E.K. Chang, X. Blase, and S.G. Louie, "Quasiparticle band structure of lanthanum hydride", Phys. Rev. B 64, 155108 (2001).

317. S.G. Louie, "Electronic Structure and Quantum Conductance of Nanotube Structures: Defects, Crossed-Tube Junctions, and Nanopeapods", in Nanonetwork Materials: Fullerenes, Nanotubes, and Related Systems, ed. S. Saito et al, American Institute of Physics, 101 (2001).

318. C.D. Spataru, M.A. Cazalilla, A. Rubio, L.X. Benedict, P.M. Echenique, and S.G. Louie, "Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects", Phys. Rev. Lett. 87, 246405 (2001).

319. P. H. Zhang, V.H. Crespi, E. Chang, S. G. Louie, and M.L. Cohen, "Theory of metastable group-IV alloys formed from CVD precursors", Phys. Rev. B 64, 235201 (2001).

320. J.C. Grossman, M.E. Colvin, N.L. Tran, S.G. Louie, and M.L. Cohen, "Aromaticity and Hydrogenation Patterns in Highly Strained Fullerenes", Chem. Phys. Lett. 356, 247 (2002).

321. S. Ishii, K. Ohno, Y. Kawazoe, and S.G. Louie, "Ab initio GW quasiparticle calculation of small alkali-metal clusters", Phys. Rev. B 65, 245109 (2002).

322. B. Sadigh, T.J. Lenosky, M.-J. Caturla, A.A. Quong, L.X. Benedict, T. Diaz de la Rubia, M.M. Giles, M. Foad, C.D. Spataru, and S.G. Louie, "Large Enhancement of Boron Solubility in Silicon Due to Biaxial Stress", Appl. Phys. Lett. 80, 4738 (2002).

323. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "The Origin of the Anomalous Superconducting Properties of MgB2" Nature 418, 758 (2002).

324. J.-L. Li, G.-M. Rignanese, E.K. Chang, X. Blase, and S.G. Louie, "GW study of the metal-insulator transition of bcc hydrogen", Phys. Rev. B 66, 035102 (2002).

325. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism", Phys. Rev. B 66, 020513 (2002).

326. Y.-G. Yoon, P. Delaney, and S.G. Louie, "Quantum conductance of multiwall carbon nanotubes", Phys. Rev. B 66, 073407 (2002).

327. S.-H. Jhi, S.G. Louie, and M.L. Cohen, "Electronic Properties of Bromine-Doped Carbon Nanotubes", Solid State Communications 123, 495 (2002).

328. L.X. Benedict, C.D. Spataru, and S.G. Louie, "Quasiparticle properties of a simple metal at high electron temperatures", Phys. Rev. B 66, 085116 (2002).

329. J.E. Northrup, M.L. Tiago, and S.G. Louie, "Surface energetics and growth of pentacene", Phys. Rev B 66, 121404 (2002).

330. W. D. Luo, S. Ismail-Beigi, M.L. Cohen, and S.G. Louie, "Quasiparticle band structure of ZnS and ZnSe", Phys. Rev. B 66, 195215 (2002).

331. V. Madhavan, T. Jamneala, K. Nagaoka, W. Chen, J.L. Li, S.G. Louie, and M.F. Crommie, "Observation of spectral evolution during the formation of a Ni2 Kondo molecule", Phys. Rev. B 66, 212411 (2002).

332. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "Superconductivity of MgB2 from First-Principles", CIMTEC 2002-3rd Forum on New Materials, 2nd International Conference "Computational Modelling and Simulation of Materials", eds. P. Vincenzini, A Lami (Techna, 2003), p. 15.

333. S. Ismail-Beigi and S.G. Louie, "Excited-State Forces within a First-Principles Green's Function Formalism", Phys. Rev. Lett. 90, 076401 (2003).

334. H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg Theory of MgB2: Tc, Isotope Effects, Superconducting Energy Gaps, Quasiparticles, and Specific Heat", Physica C 385, 66 (2003).

335. X. H. Lu, M. Grobis, K.H. Khoo, S.G. Louie, and M.F. Crommie, "Spatially Mapping the Spectral Density of a Single C60 Molecule", Phys. Rev. Lett. 90, 096802 (2003).

336. J.A. Alford, M.Y. Chou, E.K. Chang, and S.G. Louie, "First-principles studies of quasiparticle band structures of cubic YH3 and LaH3 ", Phys. Rev. B 67, 125110 (2003).

337. M.L. Tiago, J.E. Northrup, and S.G. Louie, "Ab initio calculation of the electronic and optical properties of solid pentacene", Phys. Rev. B 67 115212 (2003).

338. W.L. Yang, V. Brouet, X.J. Zhou, H.J. Choi, S.G. Louie, M.L. Cohen, S.A. Kellar, P.V. Bogdanov, A. Lanzara, A. Goldoni, F. Parmigiani, Z. Hussain, and Z.-X. Shen, "Band Structure and Fermi Surface of Electron-Doped C60 Monolayers", Science 300, 303 (2003).

339. M. Cardona, M.L. Cohen, and S.G. Louie, "Leopoldo Maximo Falicov 1933-1995", Biographical Memoirs 83, The National Academy Press, Washington, D.C. (2003), p. 3.

340. S.G. Louie, "Recollections of Walter Kohn", Walter Kohn: Personal Stories and Anecdotes Told by Friends and Collaborators, eds. M. Scheffler, P. Weinberger (Springer-Verlag, 2003), p. 138.

341. Y.G. Yoon, M.S.C. Mazzoni, and S.G. Louie, "Quantum Conductance of Carbon Nanotube Peapods", Appl. Phys. Lett. 83, 5217 (2003).

342. M. Grobis, X. H. Lu, K. H. Khoo, S.G. Louie, and M.F. Crommie, "Energy Resolved Imaging of  Fullerene Molecular Orbitals", AIP Conference Proceedings 696, Issue 1 (2003), p.20.

343. H. Sun, F.J. Ribeiro, J.-L. Li, D. Roundy, M.L. Cohen, and S.G. Louie, "Ab initio pseudopotential studies of equilibrium lattice structures and phonon modes of bulk BC3 ", Phys. Rev B 69, 024110 (2004).

344. H. J. Choi, D. Roundy, H. Sun, M. L. Cohen, and S. G. Louie, Reply to "Comment on `First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism' ", Phys. Rev. B 69, 056502 (2004).

345. C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, "Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes", Phys. Rev. Lett. 92, 077402 (2004).

346. C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, "Quasiparticle Energies, Excitonic Effects and Optical Absorption Spectra of Small-diameter Single-walled Carbon Nanotubes", Appl. Phys. A 78, 1129 (2004).

347. M. L. Tiago, S. Ismail-Beigi, and S. G. Louie, Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation, Phys. Rev. B 69, 125212 (2004).

348. K. H. Khoo, M. S. C. Mazzoni, and S. G. Louie, Tuning the electronic properties of boron nitride nanotubes with transverse electric fields: A giant dc Stark effect, Phys. Rev. B 69, 201401 (2004)

349. C. D. Spataru, L. X. Benedict, and S. G. Louie, Ab initio calculation of band-gap renormalization in highly excited GaAs, Phys. Rev. B 69, 205204 (2004).

350. S. Saito, K. Umemoto, S. G. Louie, and M. L. Cohen, "Energetics and structural stability of Cs3C60", Solid State Commun. 130, 335 (2004).

351. Y.-G. Yoon, B. G. Pfrommer, S. G. Louie, and A. Canning, "NMR chemical shifts in amino acids: effects of environments in the condensed phase", Solid State Commun. 131, 15 (2004). 

352. P. Tangney, S. G. Louie, and M. L. Cohen,"Dynamic Sliding Friction between Concentric Carbon Nanotubes", Phys. Rev. Lett. 93, 065503 (2004).

353. P. H. Zhang, W. D. Luo, V. H. Crespi, M. L. Cohen, and S. G. Louie, "Doping effects on the electronic and structural properties of CoO2 : An LSDA+U study", Phys. Rev. B 70, 085108 (2004).

354. X. H. Lu, M. Grobis, K. H. Khoo, S. G. Louie, and M. F. Crommie, "Charge transfer and screening in individual C60 molecules on metal substrates: A scanning tunneling spectroscopy and theoretical study", Phys. Rev. B 70, 115418 (2004).

355. R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Hydrostatic pressure effects on the structural and electronic properties of carbon nanotubes", phys. stat. sol. (b) 241, 3352 (2004).

356. M. Ishigami, H. J. Choi, S. Aloni, S. G. Louie, M. L. Cohen, and A. Zettl, "Identifying Defects in Nanoscale Materials", Phys. Rev. Lett. 93, 196803 (2004).

357. V. Brouet, W. L. Yang, X. J. Zhou, H. J. Choi, S. G. Louie, M. L. Cohen, A. Goldoni, F. Parmigiani, Z. Hussain, and Z. X. Shen, "Orientation-Dependent C60 Electronic Structures Revealed by Photoemission Spectroscopy", Phys. Rev. Lett. 93, 197601 (2004).

358. M. L. Tiago, M. Rohlfing, and S. G. Louie, "Bound excitons and optical properties of bulk trans-polyacetylene", Phys. Rev. B 70, 193204 (2004).

359. A. Trave, F. J. Ribeiro, S. G. Louie, and M. L. Cohen, "Energetics and structural characterization of C60 polymerization in BN and carbon nanopeapods", Phys. Rev. B 70, 205418 (2004).

360. P. H. Zhang, W. D. Luo, M. L. Cohen, and S. G. Louie,"Fermi Surface of NaxCoO2", Phys. Rev. Lett. 93, 236402 (2004).

361. W. D. Luo, W. Duan, S. G. Louie, and M. L. Cohen, "Structural and electronic properties of n -doped and p -doped SrTi O3 ", Phys. Rev. B 70, 214109 (2004).

362. R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes", Phys. Rev. Lett. 94, 036801 (2005).

363. M.L. Tiago, S. Ismail-Beigi, and S.G. Louie, "Photoisomerization of Azobenzene from First-Principles Constrained Density-Functional Calculations," J. Chem. Phys. 122, 094311 (2005).

364. M. Grobis, K.H. Khoo, R. Yamachika, X Lu, K. Nagaoka, S.G. Louie, M.F. Crommie, H. Kato and H. Shinohara, "Spatially Dependent Inelastic Tunneling in a Single Metallofullerene," Phys. Rev. Lett 94, 136802 (2005).

365. P.H. Zhang, R.B. Capaz, M. L. Cohen, and S.G. Louie, "Theory of Sodium Ordering in NaxCoO2," Phys. Rev. B 71, 153102 (2005).

366. S.Y. Zhou, G-H. Gweon, C.D. Spataru, J. Graf, D.-H. Lee, S.G. Louie and A. Lanzara, "Coexistence of Sharp Quasiparticle Dispersion and Disorder Features in Graphite," Phys. Rev. B 71, 161403 (2005).

367. S.-H. Jhi, D. J. Roundy, S. G. Louie, and M. L. Cohen, "Formation and Electronic Properties of Double-Walled Boron Nitride Nanotubes," Solid State Communications 134, 397 (2005).

368. P.H. Zhang, S.G. Louie, and M.L. Cohen, "Nonlocal Screening, Electron-Phonon coupling, and Phonon Renormalization in Metals," Phys. Rev. Lett. 94, 225502 (2005).

369. J.L. Li, G.M. Rignanese, and S.G. Louie, "Quasiparticle Energy Bands of NiO in the GW Approximation," Phys. Rev B 71, 193102 (2005).

370. R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie, "Temperature and hydrostatic pressure effects on the band gap of semiconducting carbon nanotubes," 27th Conference on the Physics of Semiconductors, AIP Conference  Proceedings  772 1047 (2005).

371. C.D. Spataru, S. Ismail-Beigi, L.X. Benedict, and S.G. Louie, "Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes," 27th Conference on the Physics of Semiconductors, AIP Conference Proceedings 772 1061 (2005).

372. S.G. Louie and A. Rubio, "Quasiparticle and Optical Properties of Solids and Nanostructures: The GW-BSE Approach," Handbook of Materials Modeling, ed. S. Yip (Springer, Dordrecht, The Netherlands, 2005), p. 215

373. J. B. Neaton, K. H. Khoo, C. D. Spataru, and S. G. Louie, "Electron Transport and Optical Properties of Carbon Nanostructures from First Principles," Computer Phys. Comm. 169, 1 (2005).

374. F. J. Ribeiro, J. B. Neaton, S. G. Louie, and M. L. Cohen, "Mechanism for Bias-assisted Indium Mass Transport on Carbon Nanotube Surfaces," Phys. Rev. B 72, 075302 (2005).

375. M. Grobis, K.H. Khoo, R. Yamachika, X. Lu, K. Nagaoka, S.G. Louie, H. Kato, H. Shinohara, and M.F. Crommie, "Spatially Dependent Inelastic Tunneling in Gd@C82," XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference  Proceedings 786, 8 (2005).

376. R.B. Capaz, C.D. Spataru, P. Tangney,  M.L. Cohen, and S.G. Louie, "Family behavior of the pressure and temperature dependences of  the band gap of semiconducting carbon nanotubes,? XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference  Proceedings 786, 411 (2005).    

377. S. Ismail-Beigi and S.G. Louie, "Self-Trapped Excitons in Silicon Dioxide:  Mechanism and Properties," Phys. Rev. Lett. 95, 156401 (2005).

378. A. Wachowiak, R. Yamachika, K.H. Khoo, Y Wang, M. Grobis, D.-H. Le, S.G. Louie, and M.F. Crommie, "Visualization of the Molecular Jahn-Teller Effect in an Insulating K4C60 Monolayer, "Science 310, 468 (2005).

379. P.T. Tangney, R.B. Capaz, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure," Nano Lett. 5, 2268 (2005).

380. Y.-W. Son, J. Ihm, M.L. Cohen, S.G. Louie, and H.J. Choi, "Electrical Switching in Metallic Carbon Nanotubes," Phys. Rev. Lett. 95, 216602 (2005).

381. S.-H. Jhi, S.G. Louie, and M.L. Cohen, "Reentrant Semiconducting Behavior of Zigzag Carbon Nanotubes at Substitutional Doping by Oxygen Dimers," Phys. Rev. Lett. 95, 226403 (2005).

382. C.D. Spataru, S. Ismail-Beigi, R.B. Capaz, and S.G. Louie, "Theory and Ab Initio Calculation of Radiative Lifetime of Excitons in Semiconducting Carbon Nanotubes," Phys. Rev. Lett. 95, 247402 (2005).

383. F.J. Ribeiro, P. Tangney, S.G. Louie, and M.L. Cohen, "Structural and Electronic Properties of Carbon in Hybrid Diamond-graphite Structures," Phys. Rev. B 72, 214109 (2005)

384. S.B. Cronin, Y. Yin, A. Walsh, R.B. Capaz, A. Stolyarov, P. Tangney, M.L. Cohen, S.G. Louie, A.K. Swan, M.S. Unlu, B.B. Goldberg, and M. Tinkham, "Temperature Dependence of the Optical Transition Energies of Carbon Nanotubes: The Role of Electron-Phonon Coupling and Thermal Expansion," Phys. Rev. Lett. 96, 127403 (2006).

385. H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg Theory and the Two-Band Model for the Superconducting Properties of MgB2," Phys. Rev. B 73, 104520 (2006).

386. C.H. Park, C.D. Spataru, and S.G. Louie, "Excitons and Many-Electron Effects in the Optical Response of Single-Walled Boron Nitride Nanotubes," Phys. Rev. Lett. 96, 126105 (2006).

387. E.B. Barros, R.B. Capaz, A. Jorio, G.G. Samsonidze, A.G. Souza Filho, S. Ismail-Beigi, C.D. Spataru, S.G. Louie, G. Dresselhaus, and M.S. Dresselhaus, "Selection Rules for One- and Two-Photon Absorption by Excitons in Carbon Nanotubes," Phys. Rev. B 73, 241406 (2006).

388. S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, "First-principles Studies of the Electronic Structure of Cyclopentene on Si(001): Density Functional Theory and GW Calculations," Phys. Status Solidi (b) 243, 2048 (2006).

389. Y.Z. Ma, C.D. Spataru, L. Valkunas, S.G. Louie, and G.R. Fleming, “Spectroscopy of Zigzag Single-Walled Carbon Nanotubes: Comparing Femtosecond Transient Absorption Spectra with Ab Initio Calculations," Phys. Rev. B 74, 085402 (2006).

390. S.Y. Zhou, G.-H. Gweon, J. Graf, A.V. Fedorov, C.D. Spataru, R.D. Diehl, Y. Kopelevich, D.-H. Lee, S.G. Louie, and A. Lanzara, "First Direct Observation of Dirac Fermions in Graphite," Nature Physics 2, 595 (2006).

391. S.G. Louie, "Predicting Materials and Properties: Theory of the Ground and Excited State," Conceptual Foundations of Materials: A Standard Model for Ground- and Excited-State Properties, vol. eds., S.G. Louie, M.L. Cohen (Elsevier, Amsterdam, 2006) p. 9.

392. R.B. Capaz, C.D. Spataru, S. Ismail-Beigi, and S.G. Louie, "Diameter and Chirality Dependence of Exciton Properties in Carbon Nanotubes," Phys. Rev. B 74, 121401 (2006).

393. F. J. Ribeiro, P. Tangney, S. G. Louie and M. L. Cohen, "Hypothetical Hard Structures of Carbon with Cubic Symmetry," Phys. Rev. B 74, 172101 (2006).

394. P. Tangney, M. L. Cohen, and S. G. Louie, "Giant Wave-Drag Enhancement of Friction in Sliding Carbon Nanotubes," Phys. Rev. Lett. 97, 195901 (2006).

395. Y.-W. Son, M. L. Cohen, and S. G. Louie, "Half-Metallic Graphene Nanoribbons," Nature 444, 347 (2006).

396. J.B. Neaton, M.S. Hybertsen, and S.G. Louie, "Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces," Phys. Rev. Lett. 97, 216405 (2006).

397. Y.-W. Son, M.L. Cohen, and S.G. Louie, "Energy Gaps in Graphene Nanoribbons," Phys. Rev. Lett. 97, 216803 (2006).

398. T. Miyake, P.H. Zhang, M.L. Cohen, and S.G. Louie, "Quasiparticle Energy of Semicore d-electrons in ZnS: Combined LDA+U and GW approach," Phys. Rev. 74, 245213 (2006).

399. F. Giustino, J.R. Yates, I. Souza, M.L. Cohen, and S.G. Louie, "Electron-Phonon Interaction via Electron and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined," Phys. Rev. Lett. 98, 047005 (2007).

400. I.H. Choi, P.Y. Yu, P. Tangney, and S.G. Louie, "Vibrational Properties of Single Walled Carbon Nanotubes Under Pressure from Raman Scattering Experiments and Molecular Dynamics," Phys. Status Sol. (b) 244, 121 (2007).

 


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