201. X.-J. Zhu and S.G. Louie, "Variational quantum Monte Carlo study of two-dimensional Wigner crystals: Exchange, correlation, and magnetic-field effects", Phys. Rev. B. 52, 5863 (1995).

202. X. Blase, A. Rubio, S.G. Louie, and M.L. Cohen, "Mixed-space formalism for the dielectric response in periodic systems", Phys. Rev. B 52, R 2225 (1995).

203. N.G. Chopra, L.X. Benedict, V.H. Crespi, M.L. Cohen, S.G. Louie, and A. Zettl, "Fully Collapsed Carbon Nanotubes", Nature 377, 135 (1995).

204. C. Hartmann, M. Zigone, G. Martinez, E.L. Shirley, L.X. Benedict, S.G. Louie, M.S. Fuhrer, and A. Zettl, "Investigation of the absorption edge of C60 fullerite", Phys. Rev. B 52, R 5550 (1995).

205. L.X. Benedict, S.G. Louie, and M.L. Cohen, "Static polarizabilities of single-wall carbon nanotubes", Phys. Rev. B. 52, 8541 (1995).

206. T. Sasaki, A.M. Rappe, and S.G. Louie, "Ab initio optimized pseudopotential calculations of magnetic systems", Phys. Rev. B 52, 12760 (1995).

207. B. Kralik, A.M. Rappe, and S.G. Louie, "Theory of the spin-flip excitations in the nu =1 quantum Hall liquid", Phys. Rev. B 52, R 11626 (1995).

208. L.X. Benedict, V.H. Crespi, S.G. Louie, and M.L. Cohen, "Static conductivity and superconductivity of carbon nanotubes: Relations between tubes and sheets", Phys. Rev. B 52, 14935 (1995).

209. Y. Miyamoto, M.L. Cohen, and S.G. Louie, "Ab initio calculation of phonon spectra for graphite, BN, and BC2N sheets", Phys. Rev. B 52, 14971 (1995).

210. L. Chico, V.H. Crespi, L.X. Benedict, S.G. Louie, and M. L. Cohen, "Pure Carbon Nanoscale Devices: Nanotube Heterojunctions", Phys. Rev. Letters 76, 971 (1996).

211. S.G. Louie, "Quasiparticle Theory of Electron Excitations in Solids", in Quantum Theory of Real Materials, eds. J.R. Chelikowsky and S.G. Louie, (Kluwer Press, Boston, 1996), p. 83.

212. E.L. Shirley and S.G. Louie, "Photoemission and Optical Properties of C60 Fullerites", in Quantum Theory of Real Materials, eds. J.R. Chelikowsky and S.G. Louie (Kluwer Press, Boston, 1996), p. 515.

213. A. Rubio, Y. Miyamoto, X. Blase, M.L. Cohen, and S.G. Louie, "Theoretical study of one-dimensional chains of metal atoms in nanotubes", Phys. Rev. B 53, 4023 (1996).

214. Y. Miyamoto, S.G. Louie, and M.L. Cohen, "Chiral Conductivities of Nanotubes", Phys. Rev. Lett. 76, 2121 (1996).

215. S.G. Louie, "Theoretical Study of the Structure and Electronic Properties of Carbon and BxCyNz Nanotubes", in The Chemical Physics of Fullerenes 10(5) Years Later, ed. W. Andreoni (Kluwer Press, Boston, 1996), p. 419.

216. V.H. Crespi, L.X. Benedict, M.L. Cohen, and S.G. Louie, "Prediction of a pure-carbon planar covalent metal", Phys. Rev. B 53, 13303 (1996).

217. F. Mauri and S.G. Louie, "Magnetic Susceptibility of Insulators from First Principles", Phys. Rev. Lett. 76, 4246 (1996).

218. A. Rubio, J.A. Alonso, X. Blase, L.C. Balbas, and S.G. Louie, "Ab Initio Photoabsorption Spectra and Structures of Small Semiconductor and Metal Clusters", Phys. Rev. Lett. 77, 247 (1996). [Erratum: Phys. Rev. Lett. 77, 5442 (1996)]

219. L. Chico, L.X. Benedict, S.G. Louie, and M.L. Cohen, "Quantum conductance of carbon nanotubes with defects", Phys. Rev. B 54, 2600 (1996). [Erratum: 61, 10511 (2000).]

220. F. Mauri, O. Zakharov, S. de Gironcoli, S.G. Louie, and M.L. Cohen, "Phonon Softening and Superconductivity in Tellurium under Pressure", Phys. Rev. Lett. 77, 1151(1996).

221. S.G. Louie, "Ab Initio Calculation of Electron Excitation Energies in Solids", in Modelling and Simulation for Materials Design, eds. S. Nishijima and H. Onodera (NRIM, Japan, 1996) p. 61.

222. V.H. Crespi, N.G. Chopra, M.L. Cohen, A. Zettl, and S.G. Louie, "Anisotropic electron-beam damage and the collapse of carbon nanotubes", Phys. Rev. B 54, 5927 (1996).

223. E.L. Shirley, L.X. Benedict, and S.G. Louie, "Excitons in solid C60", Phys. Rev. B 54, 10970 (1996).

224. S.G. Louie, "Nanoparticles Behaving Oddly", Nature 384, 612 (1996).

225. L.X. Benedict, S.G. Louie, and M.L. Cohen, "Heat Capacity of Carbon Nanotubes", Solid State Comm. 100, 177 (1996).

226. F. Mauri, B.G. Pfrommer, and S.G. Louie, "Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids", Phys. Rev. Lett. 77, 5300 (1996).

227. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen, "Relaxation of Crystals with the Quasi-Newton Method", J. Computational Physics 131, 233 (1997).

228. Y. Miyamoto, M.L. Cohen, and S.G. Louie, "Theoretical Investigation of Graphitic Carbon Nitride and Possible Tubule Forms", Solid State Comm. 102, 605 (1997).

229. Y.A. Krotov, D.-H. Lee, and S.G. Louie, "Low Energy Properties of (n,n) Carbon Nanotubes", Phys. Rev. Lett. 78, 4245 (1997).

230. S.G. Louie, "Structures and Properties of Carbon and B-C-N Nanotubes", in Proceedings of the Robert A. Welch Foundation 40th Conference on Chemical Research: Chemistry on the Nanometer Scale (The Robert A. Welch Foundation, Houston, 1997), p. 141.

231. K. Ohno, F. Mauri, and S.G. Louie, "Magnetic susceptibility of semiconductors by an all-electron first-principles approach", Phys. Rev. B 56, 1009 (1997).

232. W.A. Caldwell, J.H. Nguyen, B.G. Pfrommer, F. Mauri, S.G. Louie, and R. Jeanloz, "Structure, Bonding, and Geochemistry of Xenon at High Pressures", Science 277, 930 (1997).

233. B. Kralik, A.M. Rappe, and S.G. Louie, "Variational Monte Carlo calculation of the spin gap in the nu =1 quantum Hall liquid", Phys. Rev. B 56, 4760 (1997).

234. S. Ogut, J.R. Chelikowsky, and S.G. Louie, "Quantum Confinement and Optical Gaps in Si Nanocrystals", Phys. Rev. Lett. 79, 1770 (1997).

235. E.L. Shirley, X.-J. Zhu, and S.G. Louie, "Core polarization in solids: Formulation and application to semiconductors", Phys. Rev. B 56, 6648 (1997).

236. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen, "Ab initio study of silicon in the R8 phase", Phys. Rev. B 56, 6662 (1997).

237. F. Mauri, B.G. Pfrommer, and S.G. Louie, "Ab initio NMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon", Phys. Rev. Lett. 79, 2340 (1997).

238. S.G. Louie, "First-Principles Theory of Electron Excitation Energies in Solids, Surfaces, and Defects", in Topics in Computational Materials Science, ed. C. Y. Fong (World Scientific, Singapore, 1997) p. 96.

239. O. Zakharov, M.L. Cohen, S.G. Louie, and D.R. Penn, "Dynamical Screening at the Metal-Semiconductor Interface and Excitonic Superconductivity", J. of Phys. C: Cond. Matt. 9, 8501 (1997).

240. A. Rubio, J.A. Alonso, X. Blase, and S.G. Louie, "Theoretical Models for the Optical Properties of Clusters and Nanostructures", Int. J. of Mod. Phys. B 11, 2727 (1997).

241. P. Delaney, H.J. Choi, J. Ihm, S.G. Louie, and M.L. Cohen, "Broken Symmetry and Pseudogaps in Ropes of Carbon Nanotubes", Nature 391, 466 (1998).

242. S. Han, J. Ihm, S.G. Louie, and M.L. Cohen, "Enhancement of Surface Hardness: Boron on Diamond (111)", Phys. Rev. Lett. 80, 995 (1998).

243. B. Kralik, E.K. Chang, and S. G. Louie, "Structural properties and quasiparticle band structure of zirconia", Phys. Rev. B 57, 7027 (1998).

244. M. Rohlfing and S. G. Louie, "Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters", Phys. Rev. Lett. 80, 3320 (1998).

245. Y.-G. Yoon, B.G. Pfrommer, F. Mauri, and S. G. Louie, "NMR Chemical Shifts in Hard Carbon Nitride Compounds", Phys. Rev. Lett. 80, 3388 (1998).

246. J.C. Grossman, M. Cote, S.G. Louie, and M.L. Cohen, "Electronic and Structural Properties of Molecular C36", Chem. Phys. Lett. 284, 344 (1998).

247. M. Rohlfing and S.G. Louie, "Quasiparticle band structure of HgSe", Phys. Rev. B 57, R9392 (1998).

248. B.G. Pfrommer, S.G. Louie, and H. Simon, "Conjugate-Gradient Based Electronic Structure Calculations in the Cray T3E and SGI Power Challenge, Proceedings Eighth SIAM Conference on Parallel Processing for Scientific Computing

249. L.X. Benedict, N.G. Chopra, M.L. Cohen, A. Zettl, S.G. Louie, and V.H. Crespi, "Microscopic Determination of the Interlayer Binding Energy in Graphite", Chem. Phys. Lett. 286, 490 (1998).

250. S. Ogut, J.R. Chelikowsky, and S.G. Louie, "Reply to a Comment on 'Quantum Confinement and Optical Gaps in Si Nanocrystals:'" Phys. Rev. Lett. 80, 3162 (1998).

251. B. Kralik, P. Delaney, and S.G. Louie, "Correlation Effects in the Compton Profile of Silicon", Phys. Rev. Lett. 80, 4253 (1998).

252. C. Elsasser, J. Zhu, S.G. Louie, M. Fahnle, and C.T. Chan, "Ab Initio Study of Iron and Iron Hydride: I. Cohesion, Magnetism and Electronic Structure of Cubic Fe and FeH", J. Phys.: Cond. Matt. 10, 5081 (1998).

253. C. Elsasser, Jing Zhu, S.G. Louie, B. Meyer, M. Fahnle, and C.T. Chan, "Ab Initio Study of Iron and Iron Hydride: II. Structural and Magnetic Properties of Close-Packed Fe and FeH", J. Phys.: Cond. Matt. 10, 5113 (1998).

254. C. Elsasser, H. Krimmel, M. Fahnle, S.G. Louie, and C.T. Chan, "Ab Initio Study of Iron and Iron Hydride: III. Vibrational States of H Isotopes in Fe, Cr and Ni", J. Phys.: Cond. Matt. 10, 5131 (1998).

255. M. Cote, J.C. Grossman, M.L. Cohen, and S.G. Louie, "Electron-Phonon Interactions in Solid C36", Phys. Rev. Lett. 81, 697 (1998).

256. M. Cote, J.C. Grossman, M.L. Cohen, and S.G. Louie, "Electronic, Structural and Superconducting Properties of Molecular and Solid C36", in Proceedings of the Symposium on: Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Vol. 6 (The Electrochemical Society, 1998) p. 33.

257. P. Delaney, B. Kralik, and S.G. Louie, "Compton profiles of Si: Pseudopotential calculation and reconstruction effects", Phys. Rev. B 58, 4320 (1998).

258. S. Saito, S.G. Louie, and M.L. Cohen, "Tight-Binding Formalism for Ionic Fullerides and Its Application to Alkali-C60 Polymers", in Mat. Res. Soc. Symp.Proc. 491, 395 (1998).

259. M. Cote, J.C. Grossman, M.L. Cohen, and S.G. Louie, "Theoretical study of a three-dimensional all-sp2 structure", Phys. Rev. B 58, 664 (1998).

260. M. Rohlfing and S.G. Louie, "Electron-Hole Excitations in Semiconductors and Insulators", Phys. Rev. Lett. 81, 2312 (1998).

261. P. Cervantes, Q. Williams, M. Cote, M. Rohlfing, M.L. Cohen, and S.G. Louie, "Band structures of CsCl-structured BaS and CaSe at high pressure: Implications for metallization pressures of the alkaline earth chalcogenides", Phys. Rev. B 58, 9793 (1998).

262. B.G. Pfrommer and S.G. Louie, "Density-functional study of the magnetic and metal-insulator transition of bcc hydrogen", Phys. Rev. B 58, 12680 (1998).

263. M.S. Fuhrer, U. Varadarajan, W. Holmes, P.L. Richards, P. Delaney, S.G. Louie, and A. Zettl, "Transport and localization in single-walled carbon nanotubes", in AIP Conference Proceedings (no. 442), Electronic Properties of Novel Materials - Progress in Molecular Nanostructures (XI International Winterschool, Kirchberg Tyrol, Austria, March 1998) p. 69.

264. J.R. Chelikowsky, S. Ogut, and S.G. Louie, "Optical Gaps and Screening in Quantum Dots", in Computational Modeling and Simulation of Materials, ed. P. Vincenzini (Proceedings of the 9th CIMTEC World Ceramic Congress and Forum on New Materials, 1999).

265. P.G. Collins, J.C. Grossman, M. Cote, M. Ishigami, C. Piskoti, S.G. Louie, M.L. Cohen, and A. Zettl, "Scanning Tunneling Spectroscopy of C36", Phys. Rev. Lett. 82, 165 (1999).

266. M. Rohlfing and S.G. Louie, "Optical Excitations in Conjugated Polymers", Phys. Rev. Lett. 82, 1959 (1999).

267. J.C. Grossman, W.A. Lester, Jr., and S.G. Louie, "Cyclopentadiene Stability: Quantum Monte Carlo, Coupled Cluster, and Density Functional Theory Determinations", Molecular Phys. 96, 629 (1999).

268. S.-H. Jhi, J. Ihm, S.G. Louie, and M.L. Cohen, "Electronic Mechanism of Hardness Enhancement in Transition-Metal Carbonitrides", Nature 399, 132 (1999).

269. M.S. Fuhrer, W. Holmes, P.L. Richards, P. Delaney, S.G. Louie, and A. Zettl "Nonlinear Transport and Localization in Single-Walled Carbon Nanotubes", Synthetic Met. 103, 2529 (1999).

270. M. Rohlfing and S.G. Louie, "Excitons and Optical Spectrum of the Si(111)-(2 x 1) Surface", Phys. Rev. Lett. 83, 856 (1999).

271. S. Ogut, J.R. Chelikowsky, and S.G. Louie, "Comment on 'Quantum Confinement and Optical Gaps in Si Nanocrystals' - Reply" Phys. Rev. Lett. 83, 1270 (1999).

272. F. Mauri, B.G. Pfrommer, and S.G. Louie, "Signature of surface states on NMR chemical shifts: A theoretical prediction", Phys. Rev. B 60, 2941 (1999).

273. A. Mizel, L.X. Benedict, M.L. Cohen, S.G. Louie, A. Zettl, N.K. Budraa, and W.P. Beyermann, "Analysis of the low-temperature specific heat of multiwalled carbon nanotubes and carbon nanotube ropes", Phys. Rev. B 60, 3264 (1999).

274. J.C. Grossman, A. Mizel, M. Cote, M.L. Cohen, and S.G. Louie, "Transition metals and their carbides and nitrides: Trends in electronic and structural properties", Phys. Rev. B 60, 6343 (1999).

275. J.C. Grossman, S.G. Louie, and M.L. Cohen, "Solid C36: Crystal structures, formation, and effects of doping", Phys. Rev. B Rapid Comm. 60, R6941 (1999).

276. P. Delaney, H.J. Choi, J. Ihm, S.G. Louie, and M.L. Cohen, "Broken symmetry and pseudogaps in ropes of carbon nanotubes", Phys. Rev. B 60, 7899 (1999).

277. M. Rohlfing and S. G. Louie, "Optical Reflectivity of the Si(111) - (2x1) Surface. The Role of the Electron-Hole Interaction", Phys. Status Solidi (a) 175, 17 (1999).

278. Y. Miyamoto, A. Rubio, S. G. Louie and M. L. Cohen, "Self-inductance of chiral conducting nanotubes", Phys. Rev. B 60, 13885 (1999).

279. M. Rohlfing and S. G. Louie, "Quasiparticle and Optical Excitations in Solids and Clusters", Electron Correlations and Materials Properties, eds. A. Gonis, N. Kioussis, and M. Ciftan (Kluwer Academic/Plenum, New York, 1999), p. 309.

280. H. J. Choi, J. Ihm, Y.-G. Yoon, and S. G. Louie. "Possible explanation for the conductance of a single quantum unit in metallic carbon nanotubes", Phys. Rev. B 60, R14009 (1999).

281. P. L. McEuen, M. Bockrath, D. H. Cobden, Y.-G. Yoon, and S. G. Louie, "Disorder, Pseudospins, and Backscattering in Carbon Nanotubes", Phys. Rev. Lett. 83, 5098 (1999).

282. B. G. Pfrommer, F. Mauri, and S. G. Louie, "NMR Chemical Shifts of Ice and Liquid Water: The Effects of Condensation", J. Am. Chem. Soc. 122, 123 (1999).

283. A. Zettl, C. Piskoti, J.C. Grossman, M.L. Cohen, and S.G. Louie. "Effect of Alkali Doping on the Structural Stability of Solid C36", in AIP Conference Proceedings (no. 486), Electronic Properties of Novel Materials - Science and Technology of Molecular Nanostructures (13th International Winterschool, Kirchberg, Austria, 27 Feb.-6 March 1999) p. 183.

284. J. C. Grossman, W. A. Lester, and S. G. Louie, "Quantum Monte Carlo and density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from O(P-3) plus cyclopentadiene", J. Am. Chem. Soc. 122, 705 (2000).

285. M. L. Cohen, S. G. Louie, and A. Zettl, "Random Access of Nanodevices", Solid State Comm 113, 549 (2000).

286. H. J. Choi, J. Ihm, S. G. Louie, and M. L. Cohen, "Defects, Quasibound States, and Quantum Conductance in Metallic Carbon Nanotubes", Phys. Rev. Lett. 84, 2917 (2000).

287. M. S. Fuhrer, J. Nygard, L. Shih, M. Forero, Y.-G. Yoon, M. S. C. Mazzoni, H. J. Choi, J. Ihm, S. G. Louie, A. Zettl, and P. L. McEuen, "Crossed Nanotube Junctions", Science 288, 494 (2000).

288. J. C. Grossman, C. Piskoti, S. G. Louie, M. L. Cohen, and A. Zettl, "Molecular and Solid C36", in Fullerenes: Chemistry, Physics, and Technology , edited by K.M. Kadish and R.S. Ruoff (John Wiley & Sons, Inc., 2000), p. 887.

289. X. Blase, K. Lin, A. Canning, S. G. Louie, and D. C. Chrzan "Structure and Energy of the 90deg Partial Dislocation in Diamond: A Combined Ab Initio and Elasticity Theory Analysis", Phys. Rev. Lett. 84, 5780 (2000).

290. S.G. Louie, "Electronic Structure of Carbon and Boron-Carbon-Nitrogen Nanotubes", in Fullerene-Based and Fullerene-Related Materials, ed. W. Andreoni (Kluwer, Dordrecht, 2000), p. 381.

291. S.-H. Jhi, S. G. Louie, and M. L.Cohen, "Electronic Properties of Oxidized Carbon Nanotubes", Phys. Rev. Lett. 85, 1710 (2000).

292. F. Mauri, A. Pasquarello, B. G. Pfrommer, Y.-G. Yoon, and S. G. Louie, "Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis", Phys. Rev. B 62, R4786 (2000).

293. M. Rohlfing and S. G. Louie, "Electron-hole excitations and optical spectra from first principles", Phys. Rev. B 62, 4927 (2000).

294. E. K. Chang, M. Rohlfing, and S. G. Louie, "Excitons and Optical Properties of alpha -Quartz", Phys Rev. Lett. 85, 2613 (2000).

295. K. Bradley, S.H. Jhi, P.G. Collins, J. Hone, M.L. Cohen, S.G. Louie, A. Zettl, "Is the Intrinsic Thermoelectric Power of Carbon Nanotubes Positive?", Phys. Rev. Lett. 85, 4361 (2000).

296. E.K. Chang, M. Rohlfing, and S.G. Louie, "First-Principles Study of Optical Excitations in Alpha-Quartz", in The Optical Properties of Materials, MRS Symp. Proceed. Vol. 579, eds. E.L. Shirley, J.R. Chelikowsky, S.G. Louie, and G. Martinez (Materials Research Society, Warrendale, 2000), p. 3.

297. S.Ogut, J.R. Chelikowsky, and S.G. Louie, "Optical Properties of Silicon Nanocrystals: A First Principles Study", The Optical Properties of Materials, MRS Symp. Proceed. Vol. 579, eds. E.L. Shirley, J.R. Chelikowsky, S.G. Louie, and G. Martinez (Materials Research Society, Warrendale, 2000), p. 81.

298. P. H. Zhang, V.H. Crespi, E. Chang, S.G. Louie, and M.L. Cohen, "Computational Design of Direct-Bandgap Semiconductors that Lattice-Match Silicon", Nature 409, 69 (2001).

299. M. Rohlfing, M.L. Tiago, and S.G. Louie, "First-principles Calculation of Optical Absorption Spectra in Conjugated Polymers: Role of Electron-hole Interaction", Synthetic Metals 116, 101 (2001).

300. J.C. Grossman, M. Rohlfing, L. Mitas, S.G. Louie, and M.L. Cohen, "High Accuracy Many-Body Calculational Approaches for Excitations in Molecules", Phys. Rev. Lett. 86, 472 (2001).


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