Simple List of New Papers of Band Calculations(2004) [Top]
The author (careful after 11/19,
1997) selects new papers in a field of electronic structure
calculations and related studies.
All titles of a papers' list with the exception of Japanese titles
are deleted because of possibility of copyright problems (11/19,
1997). ("et. al.," --> "et al.")
- New papers [2008-][2007][2006][2005][2003][2002][2001][2000][1999][1997-1998]
- A. Rockenbauer, et. al., Phys. Rev. Lett., Vol. 94, No. 6, 066603(2005)[CASTEP][Electron delocalization and dimerization][Doped]
- K. Yvon, G. Renaudin, C. M. Wei and M. Y. Chou, Phys. Rev. Lett., Vol. 94, No. 6, 066403(2005)[VASP-PAW][Insulating state][Intermetallic]
- L. Wang, et. al., Phys. Rev. Lett., Vol. 94, No. 5, 056602(2005)[PWSCF][Tunable source][Highly spin-polarized]
- H. Kawamura, V. Kumar and Y. Kawazoe, Phys. Rev. B70, 245433(2004)[PWPP][Gaussian98][Growth][Magic behavior][Vibrational][Doped][Cluster]
- J. L. F. Da Silva, K. Schroeder and S. Blügel, Phys. Rev. B70, 245432(2004)[FLEUR][Multilayer relaxation sequence][Stepped][Surface]
- L. Chen, et. al., Phys. Rev. B70, 245431(2004)[Experiment][Theory][VASP][Detecting][Surface resonance][STM]
- S. Mogck, B. J. Kooi, J. Th. M. De Hosson and M. W. Finnis, Phys. Rev. B70, 245427(2004)[CASTEP][DACAPO][Transmission electron microscopy imgage][Coherent][Interface]
- C. Majumder and S. K. Kulshreshtha, Phys. Rev. B70, 245426(2005)[VASP][GAMESS][Impurity-doped][Cluster][Structural]
- H. Pan, Y. P. Feng and J. Y. Lin, Phys. Rev. B70, 245425(2004)[CASTEP][Functionalized][Single-wall][Nanotube]
- M. Alatalo, S. Jaatinen, P. Salo and K. Laasonen, Phys. Rev. B70, 245417(2004)[VASP][Adsorption][Surface]
- R. van Grastel, et. al., Phys. Rev. B70, 245413(2004)[Experiment][Theory][VASP][Domain-boundary free energy][Temperature dependence][Stress-domain pattern][Surface]
- Q. Sun, et. al., Phys. Rev. B70, 245411(2004)[PAW][Metastability][Nanoring]
- M. Araidai, Y. Nakamura and K. Watanabe, Phys. Rev. B70, 245410(2004)[TDDFT][Field emission mechanism][Nanostructure]
- S. J. Jenkins, Phys. Rev. B70, 245401(2004)[CASTEP][Ternary helf-metallic][Binary compound][Stoichiometry][Surface][Spin]
- E. E. Krasovskii, Phys. Rev. B70, 245322(2004)[APW approach][Scattering of Bloch electron][Interface]
- L. Tsetseris and S. T. Pantelides, Phys. Rev. B70, 245320(2004)[VASP][Migration][Incorporation][Passivation][Reaction][Interface]
- F. Montalenti, D. B. Migas, F. Gamba and L. Miglio, Phys. Rev. B70, 245315(2004)[VASP][Fast isotropic adatom diffusion][Dot facet]
- J. M. Ripalda, J. D. Gale and T. S. Jones, Phys. Rev. B70, 245314(2004)[SIESTA][Bridge][Bonding][Semiconductor surface]
- T. Gu, et. al., Phys. Rev. B70, 245214(2004)[VASP][Liquid structure change][Temperature][Alloy]
- S. A. Awadalla, K. G. Lynn, S. Wei and C. Szeles, Phys. Rev. B70, 245213(2004)[Experiment][Theory][VASP][Cation vacancy-isoelectronic][Pair]
- H. M. Lawler and E. L. Shirley, Phys. Rev. B70, 245209(2004)[Anharmonic][Infrared spectra]
- F. Gao, E. J. Bylaska and W. J. Weber, Phys. Rev. B70, 245208(2004)[NWChem][Empirical potential][Intrinsic defect]
- D. C. Mueller and W. Fichtner, Phys. Rev. B70, 245207(2004)[VASP][Highly n-doped][Deactivating defect][Donor]
- P. Lukashev and W. R. L. Lambrecht, Phys. Rev. B70, 245205(2004)[FP-LMTO][LMTO-ASA][Preference]
- M. V. B. Pinheiro, et. al., Phys. Rev. B70, 245204(2004)[Experiment][Theory][SCC-DFTB][LMTO-ASA][Vacancy annealing][Luminescence]
- P. Schirra, G. M. Lopez and V. Fiorentini, Phys. Rev. B70, 245201(2004)[VASP][Complex][Clustering][Native-defect-assisted diffusion]
- N. Jiang and J. C. H. Spence, Phys. Rev. B70, 245117(2004)[Experiment][Theory][WIEN2k][EELS][K edge]
- L. K. Dash, et. al., Phys. Rev. B70, 245116(2004)[PWSCF][EELS]
- S. H. Curnoe, H. Harima, K. Takegahara and K. Ueda, Phys. Rev. B70, 245112(2004)[FLAPW][Metal-insulator transition]
- S. Dag and S. Ciraci, Phys. Rev. B70, 241401(R)(2004)[VASP][Atomic scale][Superlow friction][Surface]
- S. Khmelevskyi, et. al., Phys. Rev. B70, 224432(2004)[TB-LMTO-CPA][Frustration][Long-range][Exchange interaction][Spin-glass alloy]
- S. Pick, et. al., Phys. Rev. B70, 224419(2004)[KKR][TB][Magnetism][Small cluster][Surface]
- H. Shima, et. al., Phys. Rev. B70, 224408(2004)[Experiment][Theory][LMTO-ASA][Lattice axial ratio][Large uniaxial magnetocrystalline anisotropy][Comressive stress]
- K. Parlinski, et. al., Phys. Rev. B70, 224304(2004)[VASP-PAW][Local mode][Intermetallic]
- P. G. Sundell and G. Wahnström, Phys. Rev. B70, 224301(2004)[VASP][Self-trapping][Diffusion]
- A. Landa, et. al., Phys. Rev. B70, 224210(2004)[SR- and FR-EMTO][KKR][OOMP][CPA][Phase diagram]
- S. Wang, et. al., Phys. Rev. B70, 224205(2004)[VASP][Liquid alloy]
- M. Hebbache and M. Zemzemi, Phys. Rev. B70, 224107(2004)[fhi98md][High pressure][Low compressibility][Hard material]
- C. Campana, M. H. Müser and J. S. Tse, Phys. Rev. B70, 224101(2004)[MD][VASP-PAW][Irreversibility][Pressure-induced phase transition]
- I. Grinberg and A. M. Rappe, Phys. Rev. B70, 220101(R)(2004)[Local structure][Macroscopic][Solid solution]
- S. Baud, et. al., Phys. Rev. B70, 235423(2004)[FLEUR][TB][Surface]
- J. Frenzel, S. Gemming and G. Seifert, Phys. Rev. B70, 235404(2004)[DFTB][ABINIT][Cluster]
- A. S. Barnard and P. Zapol, Phys. Rev. B70, 235403(2004)[VASP-PAW][Particle morphology][Surface][Phase stability]
- Q. Sun, K. Reuter and M. Scheffler, Phys. Rev. B70, 235402(2004)[WIEN97][Adsorption][Surface]
- G. Profeta, S. Picozzi, A. Continenza and R. Podloucky, Phys. Rev. B70, 235338(2004)[FLAIR][Supersoft][Surface][Interface]
- X. Q. Wang, S. J. Clark and R. A. Abram, Phys. Rev. B70, 235328(2004)[CASTEP][Structural][Cluster]
- H. Q. Shi, M. W. Radny and P. V. Smith, Phys. Rev. B70, 235325(2004)[VASP-PAW][Chemisorption][Surface]
- Ph. Sonnet, L. Stauffer and P. C. Kelires, Phys. Rev. B70, 235303(2004)[Ad-dimer][Incorporation][Surface]
- A. Mattausch, M. Bockstedte and O. Pankratov, Phys. Rev. B70, 235211(2004)[FHI96SPIN][Vibrational spectra][Cluster]
- M. Wierzbowska, D. Sanchez-Portal and S. Sanvito, Phys. Rev. B70, 235209(2004)[SIESTA][Different origin][Ferromagnetic order]
- D. M. Bercha, I. V. Slipukhina, M. Sznajder and K. Z. Rushchanskii, Phys. Rev. B70, 235206(2004)[FPLO][Elementary energy band][Narrow-band-gap semiconductor]
- S. Picozzi, A. Continenza and A. J. Freeman, Phys. Rev. B70, 235205(2004)[FLAPW][Characterization][Ferromagenetic][Spintronic]
- F. Ladstädter, U. Hohenester, P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. B70, 235125(2004)[WIEN97][Hot-electron scattering]
- F. Zhou, et. al., Phys. Rev. B70, 235121(2004)[VASP-PAW][Prediction][Redox potential][LDA+U]
- A. Walsh and G. W. Watson, Phys. Rev. B70, 235114(2004)[VASP-PAW]
- A. Slebarski, T. Zawada, J. Spalek and A. Jezierski, Phys. Rev. B70, 235112(2004)[Experiment][Theory][TB-LMTO-ASA47][Doping][Coherent Kondo gap][Non-Fermi-liquid state]
- M. Lee, C. Yang and J. Jan, Phys. Rev. B70, 235110(2004)[CASTEP][Band-resolved analysis][Nonlinear optical][Molecular material]
- A. Sanna, C. Franchini, S. Massidda and A. Gauzzi, Phys. Rev. B70, 235102(2004)[VASP][LDA+U][Electronic correlation][Ground-state][Pressure-induced metal-insulator transition]
- H. S. Kang and S. Jeong, Phys. Rev. B70, 233411(2004)[VASP-PAW][Doping][Chirality][Nanotube]
- Y. Miyamoto, et. al., Phys. Rev. B70, 233408(2004)[FPSEID][TDDFT][Photodesorption][Nanotube]
- B. Shan and K. Cho, Phys. Rev. B70, 233405(2004)[Schottky barrier][Metal-nanotube contact]
- Z. Lin, et. al., Phys. Rev. B70, 233104(2004)[CASTEP][Hygroscopic]
- D. Music, Z. Sun and J. M. Schneider, Solid State Communications 133, 381(2005)[VASP]
- K. L. Yao, G. Y. Gao, Z. L. Liu and L. Zhu, Solid State Communications 133, 301(2005)[CASTEP][Half-metallic][Ferromagnetism]
- S. Meng, et. al., Chemical Physics Letters 402, 384(2005)[VASP][WIEN97][Consistent picture][Wetting][Surface]
- B. Zhou, et. al., Chemical Physics Letters 402, 133(2005)[Experiment][Theory][WIEN2k][MAS NMR][Structure refinement]
- J. Kunstmann and A. Quandt, Chemical Physics Letters 402, 21(2005)[VASP][Constricted][Nanotube]
- N. Park, et. al., Chemical Physics Letters 403, 135(2005)[PWSCF][Band gap sensitivity][Adsorption][Nanotube]
- Y. Tanaka, S. Ishida and S. Asano, Materials Transactions, Vol. 46, No. 2, 355(2005)[LMTO-ASA][Deep potential effect][Magnetism][Binary][Spintronic]
- S. Fujii, S. Ishida and S. Asano, Materials Transactions, Vol. 46, No. 2, 175(2005)[LMTO][Structural transformation]
- Y. Bae, H. Osanai, V. Kumar and Y. Kawazoe, Materials Transactions, Vol. 46, No. 2, 159(2005)[Atomic structure][Magnetic][Nano-cluster]
- T. Bakos, M. S. Valipa and D. Maroudas, J. Chem. Phys., Vol. 122, No. 5, 054703(2005)[Thermally activated mechanism][Growth precursor][Plasma deposition][Thin film]
- P. Vassilev, R. A. van Santen and M. T. M. Koper, J. Chem. Phys., Vol. 122, No. 5, 054701(2005)[VASP][Layer][Surface]
- P. R. L. Markwick, N. L. Doltsinis and D. Marx, J. Chem. Phys., Vol. 122, No. 5, 054112(2005)[CPMD][Elucidating][Double][Transfer][Acid dimer]
- T. Seletskaia, Y. Osetsky, R. E. Stoller and G. M. Stocks, Phys. Rev. Lett., Vol. 94, No. 4, 046403(2005)[VASP-PAW][Magnetic interaction][Influence][Defect]
- I. Brihuega, O. Custance, R. Perez and J. M. Gomez-Rodriguez, Phys. Rev. Lett., Vol. 94, No. 4, 046101(2005)[Experiment][Theory][CASTEP][STM][Intrinsic character][Phase transition][Surface]
- A. Van der Ven and G. Ceder, Phys. Rev. Lett., Vol. 94, No. 4, 045901(2005)[VASP][MC][Interdiffusion coefficient][Binary alloy]
- A. A. Kordyuk, et. al., Phys. Rev. B70, 214525(2004)[Experiment][Theory][LMTO][FPLO][Conducting band splitting][Nodal direction]
- A. Leithe-Jasper, et. al., Phys. Rev. B70, 214418(2004)[Experiment][Theory][TB-LMTO-ASA47][ELF][FPLO][Weak itinerant ferromagnetism]
- I. Reichl, et. al., Phys. Rev. B70, 214417(2004)[SP-SKKR][Determination][Kerr angle]
- K. Ramesha, et. al., Phys. Rev. B70, 214409(2004)[Experiment][Theory][TB-LMTO-ASA47][WIEN2k][Magnetism][Chemical bonding][Half-metallicity]
- D. Donadio, M. Bernasconi and F. Tassone, Phys. Rev. B70, 214205(2004)[CPMD][Photoelasticity][Glass]
- R. Machado, M. G. Stachiotti, R. L. Migoni and A. H. Tera, Phys. Rev. B70, 214112(2004)[WIEN97][Determination][Ferroelectric instability]
- J. M. Perez-Mato, et. al., Phys. Rev. B70, 214111(2004)[WIEN2k][PHONON][Competing][Structural instability][Ferroelectric]
- W. Luo, W. Duan, S. G. Louie and M. L. Cohen, Phys. Rev. B70, 214109(2004)[Structural][n-doped][p-doped]
- Y. Ma, J. S. Tse, D. D. Klug and R. Ahuja, Phys. Rev. B70, 214107(2004)[VASP-PAW][TM][Electron-phonon coupling]
- D. Alfe, M. J. Gillan, M. D. Towler and R. J. Needs, Phys. Rev. B70, 214102(2004)[VMC][DMC]
- H. J. Xiang, et. al., Phys. Rev. B70, 212504(2004)[PWSCF][Electron-phonon coupling][Doped][Superconductor]
- A. Incze, A. Pasturel and P. Peyla, Phys. Rev. B70, 212103(2004)[VASP][Mechanical][Continuum theory]
- L. Giordano, L. Di Piazza, M. I. Trioni and F. Montalenti, Chemical Physics Letters 400, 163(2004)[VASP][Divacancy rotation][Surface]
- Y. Chen, et. al., Chemical Physics Letters, 400, 35(2004)[CASTEP][Adsorption][Surface]
- M. Cai, Z. Yin, M. Zhang and Y. Li, Chemical Physics Letters 401, 405(2005)[WIEN2k][Ferroelectric][Nonlinear optical]
- C. E. Mohn, et. al., Journal of Solid State Chemistry 178, 346(2005)[VASP][Order][Disordered state][Structural][Fast ion conductor]
- Z. Fu, S. Zhou, T. Pan and S. Zhang, Journal of Solid State Chemistry 178, 230(2005)[CASTEP][Monoclinic][Nano crystal]
- J. Yao, B. Deng, D. E. Ellis and J. A. Ibers, Journal of Solid State Chemistry 178, 41(2005)[Experiment][Theory][WIEN2k][Synthesis]
- F. Shimojo, K. Hoshino and Y. Zempo, Journal of the Physical Society of Japan, Vol. 74, No. 2, 621(2005)[Structural][Liquid][High temperature]
- Y. Ono, K. Kusakabe and N. Suzuki, Journal of the Physical Society of Japan, Vol. 74, No. 2, 626(2005)[TAPP][LJ][Keating][Encapsulated][Dynamical][Peapod]
- Md. M. Rahman, et. al., Journal of the Physical Society of Japan, Vol. 74, No. 2, 742(2005)[Electric][Magnetic][Nanotube][Half metallic]
- A. Vittadini, M. Casarin and A. Selloni, J. Phys. Chem. B, 109, 1652(2005)[PWSCF][Monolayer catalyst][Selective reduction]
- A. Kiejna and R. M. Nieminen, J. Chem. Phys., Vol. 122, No. 4, 044712(2005)[VASP-PAW][Adsorption][Surface]
- G. Wang, Y. Zhou and J. Nakamura, J. Chem. Phys., Vol. 122, No. 4, 044707(2005)[STATE][Characterization][Adsorption]
- P. H. Hahn, et. al., Phys. Rev. Lett., Vol. 94, No. 3, 037404(2005)[GWA/BSE][Optical absorption][Coulomb effect][Bonding]
- K. S. Thygesen and K. W. Jacobsen, Phys. Rev. Lett., Vol. 94, No. 3, 036807(2005)[DACAPO][Conduction mechanism][Molecular][Contact]
- K. Haule, V. Oudovenko, S. Y. Savrasov and G. Kotliar, Phys. Rev. Lett., Vol. 94, No. 3, 036401(2005)[LMTO][LDA+DMFT][QMC][NCA][OCA][alpha --> gamma transition][Optical spectroscopy]
- A. Hauschild, et. al., Phys. Rev. Lett., Vol. 94, No. 3, 036106(2005)[Experiment][Theory][SIESTA][NIXSW][Molecular distortion][Chemical bonding][Large pi-conjugated][Metal surface]
- T. Tohei, et. al., Phys. Rev. Lett., Vol. 94, No. 3, 035502(2005)[PAW][General rule][Displacive phase transition][Lattice dynamics][Perovskite]
- P. Alemany, M. Llunell and E. Canadell, Inorg. Chem., 44, 374(2005)[SIESTA][Infinite and uniform zigzag chain]
- C. A. Bridges, J. E. Greedan and H. Kleinke, Journal of Solid State Chemistry 177, 4516(2004)[LMTO-ASA][Origin of the structural phase transition][Doping][Electrical transport]
- R. M. Olson, et. al., J. AM. CHEM. SOC. 127, 1049(2005)[GAMESS][VASP-PAW][Planar-to-nonplanar][Turnover][Small cluster]
- H. S. Kang, J. Phys. Chem. A, 109, 478(2005)[VASP-PAW][Aromatic][Sandwich]
- W. Ra, M. Nakayama, Y. Uchimoto and M. Wakihara, J. Phys. Chem. B, 109, 1130(2005)[Experiment][Theory][WIEN2k][Electronic structural change][Spinel][Electrochemical][Insertion reaction]
- F. A. Reboredo and G. Galli, J. Phys. Chem. B, 109, 1072(2005)[GP code][Terminated][Quantum dot]
- D. C. Sorescu, J. A. Boatz and D. L. Thompson, J. Phys. Chem. B, 109, 1451(2005)[VASP][Adsorption][Surface]
- J. C. Wojdel and S. T. Bromley, J. Phys. Chem. B, 109, 1387(2005)[DACAPO][Interaction][Single-walled][Nanotube]
- O. R. Inderwildi, D. Lebiedz, O. Deutschmann and J. Warnatz, J. Chem. Phys., Vol. 122, No. 3, 034710(2005)[CASTEP][Coverage dependence][Decomposition][Surface diffusion]
- A. Kokalj and T. Matsushima, J. Phys.Chem., Vol. 122, No. 3, 034708(2005)[PWSCF][Interaction][Surface]
- S. Wang, et. al., J. Phys.Chem., Vol. 122, No. 3, 034508(2005)[VASP][Liquid alloy]
- E. Bonera, et. al., Phys. Rev. Lett., Vol. 94, No. 2, 027602(2005)[Experiment][Theory][ABINIT][Dielectric]
- R. Rurali and N. Lorente, Phys. Rev. Lett., Vol. 94, No. 2, 026805(2005)[SIESTA][CAMPOS][Semimetallic][Nanowire]
- J. Repp, et. al., Phys. Rev. Lett., Vol. 94, No. 2, 026803(2005)[Experiment][Theory]DACAPO][STM imaging][Insulating film][Individual MO]
- S. Biermann, A. Poteryaev, A. I. Lichtenstein and A. Georges, Phys. Rev. Lett., Vol. 94, No. 2, 026404(2005)[C-DMFT][NMTO][Dynamical singlet][Correlation-assisted Peierls transition]
- K.-W. Lee, J. Kunes, P. Novak and W. E. Pickett, Phys. Rev. Lett., Vol. 94, No. 2, 026403(2005)[FP-nonorthogonal local-orbital][LDA+U][WIEN2k][Disproportionation][Metal-insulator transition][Critical interaction strength]
- H. Üstünel, D. Roundy and T. A. Arias, Phys. Rev. Lett., Vol. 94, No. 2, 025503(2005)[Mechanical response][Internal friction][Divacancy]
- L. Giordano and G. Pacchioni, Surface Science 575, 197(2005)[VASP][Gaussian98][Nanocluster]
- N. C. Hernandez, J. Graciani, A. Marquez and J. F. Sanz, Surface Science 575, 189(2005)[VASP][Deposited]
- C. Polop, et. al., Surface Science 575, 89(2005)[Experiment][Theory][VASP][Oscillatory interaction][Impurity][Adatom][Nucleation][Growth]
- M. V. Vener and J. Sauer, Phys. Chem. Chem. Phys., 7, 258(2005)[TURBOMOLE][CPMD][Environmental effect][Vibrational][Dynamics][Crystalline]
- M. Hasegawa and K. Nishidate, Phys. Rev. B70, 205431(2004)[VASP][Semiempirical approach][Energetics][Interlayer binding]
- M. J. Verstraete, et. al., Phys. Rev. B70, 205427(2004)[Experiment][Theory][ABINIT][Structural][Superlattice]
- M. Persson, Phys. Rev. B70, 205420(2004)[VASP][Chain][Surface]
- A. Trave, F. J. Ribeiro, S. G. Louie and M. L. Cohen, Phys. Rev. B70, 205418(2004)[Energetics][Structural][Characterization][Polymerization][Nanopeapod]
- F. E. Olsson, et. al., Phys. Rev. B70, 205417(2004)[VASP][Decay][Dephasing][Image state][Adatom]
- S. Azevedo, M. S. C. Mazzoni, R. W. Nunes and H. Chacham, Phys. Rev. B70, 205412(2004)[SIESTA][Stability][Antiphase line defect][Nanometer-sized][Cone]
- S. Wang, Y. Cao and P. A. Rikvold, Phys. Rev. B70, 205410(2004)[VASP][Adsorption][Molecule][Surface]
- S. Dag, R. T. Senger and S. Ciraci, Phys. Rev. B70, 205407(2004)[VASP][Crossed][Parallel][Nanotube junction][3D grid]
- X. Gu, M. Ji, S. H. Wei and X. G. Gong, Phys. Rev. B70, 205401(2004)[VASP][ADF][DMol3][Cluster][Cagelike][Pure metal]
- C. Zeng, et. al., Phys. Rev. B70, 205340(2004)[Experiment][Theory][Initial stage][Adsorption][Surface]
- M. J. Beck, A. van de Walle and M. Asta, Phys. Rev. B70, 205337(2004)[VASP][Surface energetics][Wetting layer]
- Y. Mo, M. Z. Bazant and E. Kaxiras, Phys. Rev. B70, 205210(2004)[VASP][Point defect][Crystalline][Amorphous]
- F. El-Mellouhi, N. Mousseau and P. Ordejon, Phys. Rev. B70, 205202(2004)[SIESTA][Sampling][Diffusion path][Neutral vacancy]
- G. Keller, et. al., Phys. Rev. B70, 205116(2004)[ASW][Paramagnetic][Strongly correlated][Mott insulating phase]
- T. Block, M. J. Carey, B. A. Gurney and O. Jepsen, Phys. Rev. B70, 205114(2004)[TB-LMTO-ASA][Half-metallic][Ferromagnetism][Structural stability][Full- and half-Heusler]
- M. Vos, et. al., Phys. Rev. B70, 205111(2004)[Experiment][Theory][FP-LMTO][Electron momentum spectroscopy]
- P. Gopal, N. A. Spaldin and U. V. Waghmare, Phys. Rev. B70, 205104(2004)[ABINIT]
- F. S. Aguirre-Tostado, et. al., Phys. Rev. B70, 201403(R)(2004)[Experiment][Theory][VASP][Elastic anomaly][Thin film][Grow]
- M. Weissmann, G. Garcia, M. Kiwi and R. Ramirez, Phys. Rev. B70, 201401(R)(2004)[WIEN2k][Coated][Nanowire]
- U. Gerstmann, E. Rauls and H. Overhof, Phys. Rev. B70, 201204(R)(2004)[SCC-DFTB][LMTO-ASA][Annealing][Vacancy-related defect][Semi-insulating]
- K. Sato, W. Schweika, P. H. Dederichs and H. Katayama-Yoshida, Phys. Rev. B70, 201202(R)(2004)[MACHIKANEYAMA2000][Low-temperature ferromagnetism]
- I. G. Gurtubay, et. al., Phys. Rev. B70, 201201(R)(2004)[WIEN97.8][Large crystal][Local field][Dyamical structure factor]
- C. Yao, B. Song and P. Cao, Phys. Rev. B70, 195431(2004)[FP-LMTO-MD][Cluster]
- D. Spisak and J. Hafner, Phys. Rev. B70, 195426(2004)[VASP][Diffusion][Film][Surface step]
- G. Butti, M. I. Trioni and H. Ishida, Phys. Rev. B70, 195425(2004)[FLAPW][Thin film][Adsorbed][Semi-infinite][Surface]
- V. S. Stepanyuk, et. al., Phys. Rev. B70, 195420(2004)[FP-KKR][Magnetism][Atomic-size][Nanocontact]
- Y. Bae, H. Osanai, V. Kumar and Y. Kawazoe, Phys. Rev. B70, 195413(2004)[Nonicosahedral growth][Magnetic][Cluster]
- K. Andersson, et. al., Phys. Rev. B70, 195404(2004)[DACAPO][Expemerimental][Theoretical][Characterization][Defect][Surface]
- H. M. Tütüncü, S. Bagci and G. P. Srivastava, Phys. Rev. B70, 195401(2004)[PWSCF][Structural][Dynamical][Surface]
- C. Raffy, J. Furthmüller, J.-M. Wagner and F. Bechstedt, Phys. Rev. B70, 195344(2004)[VASP][Structural][Planar defect]
- C. L. Dong, et. al., Phys. Rev. B70, 195325(2004)[WIEN2k][Nanostructured][x-ray absorption][Emission spectroscopy]
- A. Bongiorno and A. Pasquarello, Phys. Rev. B70, 195312(2004)[Multiscale modeling][Diffusion]
- G. Satta, G. Cappellini, V. Olevano and L. Reining, Phys. Rev. B70, 195212(2004)[ABINIT][Many-body effect][Electronic spectra]
- J. Lazewski, H. Neumann and K. Parlinski, Phys. Rev. B70, 195206(2004)[VASP][Characterization][Magnetic]
- C. W. M. Castleton and S. Mirbt, Phys. Rev. B70, 195202(2004)[VASP][Finite-size scaling][Supercell approxiamtion error][Neutral native defect]
- A. Slebarski, J. Goraus, A. Hackemer and M. Solyga, Phys. Rev. B70, 195123(2004)[Experiment][Theory][TB-LMTO-ASA47][Thermodynamic]
- O. M. Lovvik and O. Prytz, Phys. Rev. B70, 195119(2004)[VASP-PAW]
- S. Ellialtioglu, et. al., Phys. Rev. B70, 195118(2004)[ABINIT][Chainlike]
- S. V. Halilov, D. J. Singh, M. Gupta and R. Gupta, Phys. Rev. B70, 195117(2004)[LAPW][Stability][Complex][
- L. Craco, M. S. Laad, S. Leoni and E. Müller-Hartmann, Phys. Rev. B70, 195116(2004)[LMTO][Insulator-metal transition][Doped]
- F. Aryasetiawan, et. al., Phys. Rev. B70, 195104(2004)[LMTO][GW][DMFT][LDA+U][Frequency-dependent local interaction][Low-energy effective model]
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- H. S. Kang, J. Chem. Phys., Vol. 121, No. 14, 6967(2004)[Organic functionalization][Sidewall][Nanotube]
- D. Sanchez-Portal, S. Riikonen and R. M. Martin, Phys. Rev. Lett., Vol. 93, No. 14, 146803(2004)[SIESTA][VASP][Spin-orbit splitting][Dyanmical fluctuation][Surface]
- G. Brocks, J. van den Brink and A. F. Morpurgo, Phys. Rev. Lett., Vol. 93, No. 14, 146405(2004)[Electronic correlation][Organic molecular crystal]
- I. Leonov, et. al., Phys. Rev. Lett., Vol. 93, No. 14, 146404(2004)[TBLMTO][LSDA+U][Charge and orbital order]
- D. Bilc, et. al., Phys. Rev. Lett., Vol. 93, No. 14, 146403(2004)[WIEN2k][Resonant state][High performance thermoelectrics][Microstructure]
- W. X. Li, et. al., Phys. Rev. Lett., Vol. 93, No. 14, 146104(2004)[Experiment][Theory][STM][TPD][Surface]
- N. Lopez, Z. Lodziana, F. Illas and M. Salmeron, Phys. Rev. Lett., Vol. 93, No. 14, 146103(2004)[VASP][Langmuir][Dissociation][High coverage][Surface]
- E. Penev, P. Kratzer and M. Scheffler, Phys. Rev. Lett., Vol. 93, No. 14, 146102(2004)[Surface][Diversity][Heterodimer motif]
- R. Yang, S. Tanaka and M. Kohyama, Philosophical Magazine Letters, Vol. 84, No. 7, 425(2004)[Chemical bonding][Stoichiometric][Interface]
- N. Soheilnia, K. M. Kleinke, A. Assoud and H. Kleinke, J. Mater. Chem, 14, 2768(2004)[Experiment][Theory][TB-LMTO-ASA][Distorted][Chain][Interlayer]
- N. Soheilnia, et. al., Inorg. Chem. 43, 6473(2004)[Experiment][Theory][TB-LMTO-ASA][Modification]
- R. Niewa, D. A. Zherebtsov, W. Schnelle and F. R. Wagner, Inorg. Chem. 43, 6188(2004)[LMTO-ASA][Metal-metal bonding][New compound]
- D. C. Fredrickson, S. Lee and R. Hoffmann, Inorg. Chem. 43, 6159(2004)[VASP][Ladder phase][14 electron rule]
- D. C. Fredrickson, S. Lee, R. Hoffmann and J. Lin, Inorg. Chem. 43, 6151(2004)[VASP][Ladder phase][Cpseudo clue][14 electron rule]
- S. Ponou and T. F. Fässler, Inorg. Chem. 43, 6124(2004)[TB-LMTO-ASA][Nonclassical bonding][Novel structure][Coloring variant]
- M. Profeta, M. Benoit, F. Mauri and C. J. Pickard, J. AM. CHEM. SOC., 126, 12628(2004)[GIPAW][NMR parameters][Partially covalent][Challenge for DFT]
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- T. K. Hirsch and L. Ojamäe, J. Phys. Chem. B, 108, 15856(2004)[CASTEP][DMol3][Force-field][Ordered][Prediction][Lattice energy]
- M. Calatayud and C. Minot, J. Phys. Chem. B, 108, 15679(2004)[VASP][Reactivity][Catalyst]
- N. C. Hernandez, et. al., J. Phys. Chem. B, 108, 15671(2004)[VASP][Deposited][Surface]
- M. Khazaei, et. al., J. Phys. Chem. B, 108, 15529(2004)[SIESTA][Dynamical criteria][Ion insertion][Adsorption][Cap and stem][Nanotube]
- S. Hong, Y. Eun, J. Y. Maeng and S. Kim, J. Phys. Chem. B, 108, 15229(2004)[VASP][Atomic][Surface]
- S. Tongay, R. T. Senger, S. Dag and S. Ciraci, Phys. Rev. Lett., Vol. 93, No. 13, 136404(2004)[VASP][TRANSIESTA-C][Electron transport][String structure]
- A. A. Stekolnikov, J. Furthmüller and F. Bechstedt, Phys. Rev. Lett., Vol. 93, No. 13, 136104(2004)[VASP][Long-range surface][Reconstruction]
- C. M. Chang and M. Y. Chou, Phys. Rev. Lett., Vol. 93, No. 13, 133401(2004)[VASP][Low-symmetry][13-atom][Metal cluster]
- J. Kübler, Phys. Rev. B70, 064427(2004)[ASW][Spin fluctuation][Ferromagnetic]
- T. Tolinski, et. al., Phys. Rev. B70, 064413(2004)[Experiment][Theory][TB-LMTO-ASA][Magnetic][Thermodynamic][Transport]
- A. Bagrets, N. Papanikolaou and I. Mertig, Phys. Rev. B70, 064410(2004)[KKR][Magnetoresistance][Atomic-sized contact]
- E. Holmström, et. al., Phys. Rev. B70, 064408(2004)[KKR-CPA][Fermi-surface effect][Magnetic interlayer coupling]
- X, Huang, I. I. Naumov and K. M. Rabe, Phys. Rev. B70, 064301(2004)[PWSCF][PHONON][Phonon anomaly][Elastic constant]
- S. Pella, J. S. Faulkner, G. M. Stocks and B. Ujfaussy, Phys. Rev. B70, 064203(2004)[KKR-CPA][PCPA][Alloy][Polymorphous]
- D. E. Jiang and E. A. Carter, Phys. Rev. B70, 064102(2004)[VASP-PAW][Diffusion][Interstitial]
- M. D. Johannes and W. E. Pickett, Phys. Rev. B70, 060507(R)(2004)[WIEN2k][APW+lo]
- J. Hong and R. Q. Wu, Phys. Rev. B70, 060406(2004)[FLAPW][Magnetic][Nanochain]
- K. Nakamura, T. Ito and A. J. Freeman, Phys. Rev. B70, 060404(R)(2004)[FLAPW][Out-of-plane][Magnetic anisotropy][exchange bias interface]
- D. W. Boukhvalvo, et. al., Phys. Rev. B70, 054417(2004)[LMTO-ASA][LSDA+U][Magnetic molecule]
- W. R. Panero, L. Strixrude and R. C. Ewing, Phys. Rev. B70, 054110(2004)[VASP][Defect-formation energy]
- T. Li, J. W. Morris, Jr. and D. C. Chrzan, Phys. Rev. B70, 054107(2004)[VASP][Ideal tensile strength]
- S. Limpijumnong and S. Jungthawan, Phys. Rev. B70, 054104(2004)[VASP][WurtZiter-to-rocksalt][Homogeneous transformation][Low-transformation barrier]
- D. J. Singh and I. I. Mazin, Phys. Rev. B70, 052504(2004)[LAPW][Electron-phonon coupling][Superconductor]
- Q. Wang, Q. Sun, P. Jena and Y. Kawazoe, Phys. Rev. B70, 052408(2004)[VASP][Carrier-mediated ferromagnetism][Codoped][Thin film]
- M. C. Qian, C. Y. Fong and L. H. Yang, Phys. Rev. B70, 052404(2004)[VASP][LDA+U][Coexistence][Localized magnetic moment][Opposite-spin itinerant]
- B. Magyari-Köpe, L. Vitos and G. Grimvall, Phys. Rev. B70, 052102(2004)[EMTO-CPA][Anomalous behavior][Elastic constant[Alloy]
- Surface Science 566-568(2004): Proceedings of the 22nd European Conference on Surface Sciece (ECOSS-22), Part I, II, Many papers for band calculations (13. Electronic structure, theory)
- Y. He and J. G. Che, Surface Science 569, 176(2004)[VASP][Stress relief][Missing dimer]
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- J. Zhao and R. Xie, Chemical Physics Letters 396, 161(2004)[CASTEP][Onion-skin-like][Cluster ion]
- W. Zhu and P. Wu, Chemical Physics Letters 396, 38(2004)[VASP][Surface][Energetics]
- Z. Yang, T. K. Woo and K. Hermansson, Chemical Physics Letters 396, 384(2004)[VASP-PAW][Strong and weak adsorption][Surface]
- I. K. Ortega, et. al., Chemical Physics Letters 396, 335(2004)[Experiment][Theory][SIESTA][RAIR spectra]
- M. Konopka, R. Rousseau, I. Stich and D. Marx, J. AM. CHEM. SOC., 126, 12103(2004)[CPMD][CASTEP][Gaussian98][Detaching][Cluster][Bond][Break]
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- I. N. Remediakis, F. Abild-Pedersen and J. K. Norskov, J. Phys. Chem. B, 108, 14535(2004)[DACAPO][[Synthesis][Surface]
- M. Todorova, K. Reuter and M. Scheffler, J. Phys. Chem. B, 108, 14477(2004)[WIEN97][Overlayer][Surface]
- Y. Morikawa, et. al., J. Phys. Chem. B, 108, 14446(2004)[Experiment][Theory][STATE][STM][Process][Acid][Surface]
- M. Knapp, A. P. Seitsonen, Y. D. Kim and H. Over, J. Phys. Chem. B, 108, 14392(2004)[Experiment][Theory][Catalytic activity][Surface]
- S. Li, M. M. G. Alemany and J. R. Chelikowsky, J. Chem. Phys., Vol. 121, No. 12, 5893(2004)[Real space][Photoelectron][Cluster]
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- W. Zhu, et. al., Phys. Rev. Lett., Vol. 93, No. 12, 126102(2004)[VASP][Contrasting growth][Subsurface segregation][Intermixing]
- W. D. Mattson, D. Sanchez-Portal, S. Chiesa and R. M. Martin, Phys. Rev. Lett., Vol. 93, No. 12, 125501(2004)[ABINIT][CRYSTAL98][Prediction][New phases][High pressure]
- F. Zhou, et. al., Solid State Communications 132, 181(2004)[Experiment][Theory][VASP-PAW][GGA+U][Band gap]
- L. Tingyu, Z. Qiren and Z. Songlin, Solid State Communications 132, 169(2004)[PWPP][DV-Xa][Hole trapper][Vacancy][Color center]
- X. Wang, et. al., J. Chem. Phys., Vol. 121, No. 11, 5434(2004)[Experiment][Theory][CASTEP][Mixed-metal][Nanoparticle]
- E. Schweger, J. C. Grossman, F. Gygi and G. Galli, J. Chem. Phys., Vol. 121, No. 11, 5400(2004)[Qbox code][Assesment][Accuracy of DFT]
- R. Pushpa, S. Narasimhan and U. Waghmare, J. Chem. Phys., Vol. 121, No. 11, 5211(2004)[PWSCF][DFPT][Vibrational instability][Routes to stable structure][Cluster]
- P. R. Tulip and S. J. Clark, J. Chem. Phys., Vol. 121, No. 11, 5201(2004)[CASTEP][DFPT][Dielectric][Vibrational][Acid]
- B. Kirchner and J. Hutter, J. Chem. Phys., Vol. 121, No. 11, 5133(2004)[CPMD][Solvent][Wannier function][Mixture]
- M. V. Ganduglia-Pirovano and J. Sauer, Phys. Rev. B70, 045422(2004)[VASP-PAW][Stability][Reduced][Surface]
- H. Tang, A. Van der Ven and B. L. Trout, Phys. Rev. B70, 045420(2004)[DACAPO][Phase diagram][Adsorbed][Surface]
- A. Smogunov, A. D. Corso and E. Tosatti, Phys. Rev. B70, 045417(2004)[PWSCF][Ballistic conductance][Magnetic][Nanowire][UPS]
- Y. Chun, Li Yan-rong and Li Jin-shan, Phys. Rev. B70, 045413(2004)[CASTEP][Adsorption][Surface]
- G. Bilalbegovic, Phys. Rev. B70, 045407(2004)[PWSCF][Structural][Nanotube][Cluster]
- G. C. McIntosh, M. Yoon, S. Berber and D. Tomanek, Phys. Rev. B70, 045401(2004)[SIESTA][Fragment][Building block][Functional nanostructure]
- T. A. Kirichenko, S. K. Banerjee and G. S. Hwang, Phys. Rev. B70, 045321(2004)[VASP][Interaction][Neutral vacancy][Interstitial][Surface]
- A. A. Stekolnikov, J. Furthmüller and F. Bechstedt, Phys. Rev. B70, 045305(2004)[VASP][Structural element][Reconstructed][Surface]
- S. Botti, et. al., Phys. Rev. B70, 045301(2004)[PWSCF][LCBB][FHI98PP][DP code][Semiempirical][Dielectric response][Superlattice]
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- K.-W. Lee, J. Kunes and W. E. Pickett, Phys. Rev. B70, 045104(2004)[WIEN2k][Charge disproportionation][Spin ordering]
- T. Mizoguchi, et. al., Phys. Rev. B70, 045103(2004)[OLCAO][ELNES][XANES][Wide-gap][Dependence][Orientation]
- R. T. Strong, et. al., Phys. Rev. B70, 045101(2004)[CASTEP][Systematic prediction][sp3-hybridized][Polymorphs]
- T. Bredow, L. Giordano, F. Cinquini and G. Pacchioni, Phys. Rev. B70, 035419(2004)[CRYSTAL03][VASP][Ultrathin film][Odd-even oscillation]
- M. A. Wall, et. al., Phys. Rev. B70, 035413(2004)[Experiment][Theory][VASP][Nucleation kinetics][Homoepitaxial growth][Reactive magnetron sputtering]
- T. Vegge, Phys. Rev. B70, 035412(2004)[DACAPO][TST][Locating][Rate-limiting step][Interaction][Rate theory]
- L. M. Ramaniah, M. Boero and M. Laghate, Phys. Rev. B70, 035411(2004)[Cluster][Static][Dynamical behavior]
- J. Wiebe, et. al., Phys. Rev. B70, 035404(2004)[FLEUR][STM][Stacking fault][Dislocation line]
- A. N. Kholod, et. al., Phys. Rev. B70, 035317(2004)[WIEN97][Orientation effect][Optical][Quantum wire]
- A. Continenza, F. Antoniella and S. Picozzi, Phys. Rev. B70, 035310(2004)[PWSCF][Ferromagnetism][Carrier confinement][Digital alloy]
- O. Bengone, et. al., Phys. Rev. B70, 035302(2004)[TB-LMTO][CPA][CPP][Transport][Trilayer]
- A. M. Saitta and F. Decremps, Phys. Rev. B70, 035214(2004)[PWSCF][Unifying description][Wurtzite-to-rocksalt phase transition][Wide-gap semiconductor][d electron][Elastic constant]
- P. Carrier and S. Wei, Phys. Rev. B70, 035212(2004)[WIEN2k][VASP-PAW][Spin-orbit splitting][p1/2 local orbital][Chemical trend]
- C. Wang and Q.-M. Zhang, Phys. Rev. B70, 035201(2004)[Energetics][Self-compensation]
- E. Menendez-Proupin, G. Gutierrez, E. Palmero and J. L. Pena, Phys. Rev. B70, 035112(2004)[VASP][Crystalline][Binary][Ternary]
- X. Jiang and G. Y. Guo, Phys. Rev. B70, 035110(2004)[VASP-PAW][Exchange interaction]
- J. M. Pruneda and E. Artacho, Phys. Rev. B70, 035106(2004)[SIESTA][Short-range repulsive interatomic interaction][Energetic process]
- N. Ohba, K. Miwa, T. Noritake and A. Fukumoto, Phys. Rev. B70, 035102(2004)[DFTP][PAW][Thermal vibration]
- T. Ono and K. Hirose, Phys. Rev. B70, 033403(2004)[Real space][Geometry][Conductance][Wire][Semi-infinite crystalline electrode]
- L. E. Ramos, J. Furthmüller and F. Bechstedt, Phys. Rev. B70, 033311(2004)[PAW][Backbond][Nanocrystallite]
- X. Luo, S. B. Zhang and S. Wei, Phys. Rev. B70, 033308(2004)[VASP][Supersaturation]
- B. D. Yu, et. al., Phys. Rev. B70, 033307(2004)[VASP][Incorporation][Molecule][Surface]
- J. Camacho, K. Parlinski, A. Contarero and K. Syassen, Phys. Rev. B70, 033205(2004)[VASP][Vibrational][High pressure][Phase]
- I. Hase, Phys. Rev. B70, 033105(2004)[KANSAI-94][TSPACE][Bridge][Superconductivity][Ferromagnetism]
- J. T. Titantah and D. Lamoen, Phys. Rev. B70, 033101(2004)[WIEN2k][Effective band mass][Amorphous]
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- E. Artacho, et. al., Phys. Rev. Lett., Vol. 93, No. 11, 116401(2004)[SIESTA][PARATEC][Structural relaxation][Excited]
- J. Cerda, et. al., Phys. Rev. Lett., Vol. 93, No. 11, 116101(2004)[Experiment][Theory][VASP][CASTEP][Overlayer][Growth][STM]
- K. J. Caspersen, A. Lew, M. Ortiz and E. A. Carter, Phys. Rev. Lett., Vol. 93, No. 11, 115501(2004)[VASP][Shear][bcc-to-hcp transformation]
- M. Zhang, et. al., J. Mater. Res., Vol. 19, No. 9, 2738(2004)[FLAPW][Half-metallic][Ferromagnetism][Hypothetical][Wurtzite]
- A. A. Gokhale, G. W. Huber, J. A. Dumesic and M. Marvrikakis, J. Phys. Chem. B, 108, 14062(2004)[Experiment][Theory][DACAPO][Reactivity][Surface]
- R. Lizarraga, et. al., Phys. Rev. Lett., Vol. 93, No. 10, 107205(2004)[FLAPW][LMTO-ASA][Noncollinear][Instability][Ferromagnetic]
- X. Gong, R. Raval and P. Hu, Phys. Rev. Lett., Vol. 93, No. 10, 106104(2004)[General insight][Reaction mechanism]
- A. Calzolari, C. Cavazzoni and M. B. Nardelli, Phys. Rev. Lett., Vol. 93, No. 9, 096404(2004)[PWSCF][WanTcode][MLWF][Transport][Artificial][Chain]
- M. Colarieti-Tosti, et. al., Phys. Rev. Lett., Vol. 93, No. 9, 096403(2004)[CPA][Intermediate-valence f-electron]
- M. Mihalkovic and M. Widom, Phys. Rev. Lett., Vol. 93, No. 9, 095507(2004)[VASP][Prediction][Decagonal quasicrystal]
- F. Occelli, et. al., Phys. Rev. Lett., 93, No. 9, 095502(2004)[VASP][Experimental evidence][High pressure][Isostructural phase transition]
- H. Häkkinen and M. Moseler, Phys. Rev. Lett., Vol. 93, No. 9, 093401(2004)[Symmetry][Nanoparticle][Relativity]
- E. Sasioglu, L. M. Sandratskii and P. Bruno, Phys. Rev. B70, 024427(2004)[ASW][Intersublattice exchange interaction][Curie temperature][Alloy]
- T. Oguchi and T. Shishidou, Phys. Rev. B70, 024412(2004)[FLAPW][SOI][Anisotropic][Magnetic dipole][Surface][Overlayer]
- M. P. J. Punkkinen, et. al., Phys. Rev. B70, 024411(2004)[EMTO][LAG][Magnetic][Surface]
- R. Lizarraga, et. al., Phys. Rev. B70, 024407(2004)[Experiment][Theory][FLAPW+lo][Magnetic]
- H. Sato, T. Takeuchi and U. Mizutani, Phys. Rev. B70, 024210(2004)[LMTO-ASA][Orbital hybridization][Fermi surface-BZ interaction]
- M. Dikeakos, Z. Altounian and M. Fradkin, Phys. Rev. B70, 024209(2004)[Experiment][Theory][TB-LMTO-ASA][Electronic transport][Amorphous][DOS]
- S. Ghosh, et. al., Phys. Rev. B70, 024206(2004)[PWSCF][Phonon][Disordered alloy][Relaxation]
- M. Mugnai, G. Cardini and V. Schettino, Phys. Rev. B70, 020101(R)(2004)[CPMD][Charge separation][Polymerization][Ultrahigh pressure]
- M. D. Johannes and D. J. Singh, Phys. Rev. B70, 014507(2004)[WIEN2k]
- D. Spisak and J. Hafner, Phys. Rev. B70, 014430(2004)[VASP-PAW][Magnetism][Nanostructure][Flat and stepped][Surface][Dimensionality][Substrate]
- N. N. Shukla and R. Prasad, Phys. Rev. B70, 014420(2004)[WIEN97][Exchange coupling][Magnetic][Multilayer]
- B. Yu. Yavorsky, P. Zahn and I. Mertig, Phys. Rev. B70, 014413(2004)[TB-KKR-ASA][Magnetic][Grown][Substrate]
- T. Büsgen, et. al., Phys. Rev. B70, 014111(2004)[VASP][Lattice dynamics][Shape memory alloy]
- P. Vajeeston, P. Ravindran, H. Fjellvag and A. Kjekshus, Phys. Rev. B70, 014107(2004)[FP-LMTO][TB-LMTO][COHP][ELF][Short][Separation]
- Yu. N. Gornostyrev, et. al., Phys. Rev. B70, 014102(2004)[FLAPW][Negative yield stress][Temperature anomaly][Structural instability]
- P. Souvatzis, et, al., Phys. Rev. B70, 012201(2004)[FP-LMTO][VCA][CPA][Prediction][Superplastic][Alloy]
- N. Park, J. Cho and H. Nakamura, Journal of the Physical Society of Japan, Vol. 73, No. 9, 2469(2004)[Nanotube]
- K. Hayashi, et. al., Journal of the Physical Society of Japan, Vol. 73, No. 9, 2550(2004)[Experiment][Theory][WIEN97][RHEED][SARPES][XMCD][Magnetic dead layer][Strain][Interface]
- T. S. Pennanen, et. al., J. AM. CHEM. SOC. 126, 11093(2004)[FINGER][DALTON][Nuclear magnetic shielding][Quadrupole coupling tensor][Liquid]
- S. Yamagishi, S. J. Jenkins and D. A. King, J. AM. CHEM. SOC. 126, 10962(2004)[CASTEP][Driving force][Self-organized coadsorption]
- J. Panek, J. Stare and D. Hadzi, J. Phys. Chem. A, 108, 7417(2004)[CPMD][Gaussian98][Isolated molecule][Static][Short intramolecular][Bond][Acid]
- L. Benco, T. Bucko, J. Hafner and H. Toulhoat, J. Phys. Chem. B, 108, 13656(2004)[VASP][Lewis site][Strength of active site][Adsorption]
- S. Hatta, et. al., Surface Science 565, 144(2004)[Experiment][Theory][WIEN2k][XRD][Morphology][Roughness]
- Z. Fu, S. Zhou, Y. Yu and S. Zhang, Chemical Physics Letters 395, 285(2004)[Experiment][Theory][CASTEP][Combustion synthesis][Luminescence][Nanocrystalline]
- Y. Okamoto, Chemical Physics Letters 395, 279(2004)[STATE][Finding optimum composition][Catalyst][Data mining]
- J. Lu, S. Nagase, S. Zhang and L. Peng, Chemical Physics Letters 395, 199(2004)[Counterion-driven][Spontaneous polymerization][Linear chain][Magic number]
- S. I. E. Touw, H. J. M. de Groot and F. Buda, J. Phys. Chem. B, 108, 13560(2004)[CPMD][Gaussian98][Spatial][Vibrational][Schiff base model][Visual photoreceptor]
- Xi Lin, W. F. Schneider and B. L. Trout, J. Phys. Chem. B, 108, 13329(2004)[DACAPO][Self-diffusion][Surface]
- C. Gervais, et. al., J. Phys. Chem. B, 108, 13249(2004)[PARATEC][GIPAW][NMR parameters][Highly coordinated]
- E. F. C. Byrd, G. E. Scuseria and C. F. Chabalowski, J. Phys. Chem. B, 108, 13100(2004)[VASP][Successes and failures of DFT]
- Z. Liu, S. J. Jenkins and D. A. King, J. AM. CHEM. SOC., 126, 10746(2004)[CASTEP][Car exhaust catalysis][Selective][Reduction][Excess]
- E. Tsuchida, J. Chem. Phys., Vol. 121, No. 10, 4740(2004)[FEMTECH][Liquid]
- A. G. Marinopoulos, L. Reining, A. Rubio and V. Olevano, Phys. Rev. B69, 245419(2004)[Optical absorption][Wave-vector-dependent dielectric response]
- K. Hirose, N. Kobayashi and M. Tsukada, Phys. Rev. B69, 245412(2004)[FP-RTM][Quantum transport][Atomic bridge]
- J. F. L. Da Silva, K. Schroeder and S. Blügel, Phys. Rev. B69, 245411(2004)[FLAPW][Multilayer relaxation][Stepped][Surface]
- S. Gemming, G. Seifert and M. Schreiber, Phys. Rev. B69, 245410(2004)[ABINIT][Coated][Metallic nanowire]
- S. Jhi and Y. Kwon, Phys. Rev. B69, 245407(2004)[Adsorption][Nanotube][Room-temperature][Storage]
- G. G. Fuentes, et. al., Phys. Rev. B69, 245403(2004)[Experiment][Theory][ABINIT][Formation][Single-wall][Nanotube][Substitution]
- V. Yu, Aristov, et. al., Phys. Rev. B69, 245326(2004)[Experiment][Theory][Surface][Reconstruction]
- L. K. Teles, L. G. Ferreira, L. M. R. Scolfaro and J. R. Leite, Phys. Rev. B69, 245317(2004)[VASP][Strain-induced ordering][Epitaxial layer]
- T. Muck, et. al., Phys. Rev. B69, 245314(2004)[fhi98md][Vibration dynamics][Interfacial chemistry][Interface]
- K. Seino, W. G. Schmidt and F. Bechstedt, Phys. Rev. B69, 245309(2004)[VASP][Organic modification][Surface]
- A. I. Ciani, P. Sen and I. P. Batra, Phys. Rev. B69, 245308(2004)[VASP][Initial growth][Surface]
- R. Atta-Fynn, P. Biswas and D. A. Drabold, Phys. Rev. B69, 245204(2004)[SIESTA][Electron-phonon coupling][Localized state]
- K. Miwa, et. al., Phys. Rev. B69, 245120(2004)[DFPT]
- B. Jiang, et. al., Phys. Rev. B69, 245110(2004)[WIEN2k][Electron density][Implication][Bonding]
- O. Le Bacq, A. Pasturel and O. Bengone, Phys. Rev. B69, 245107(2004)[VASP-PAW][Impact][Electronic correlation][Structural stability][Magnetism][Voltage][Battery]
- G. Profeta, L. Ottaviano and A. Continenza, Phys. Rev. B69, 241307(R)(2004)[PWSCF][Distortion][Surface]
- K. Yamaguchi, Solid State Communications 131, 739(2004)[WIEN97]
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- J. Ni and G. Zhang, Phys. Rev. B69, 214503(2004)[PWSCF][Local][Distortion]
- G. P. Das, B. K. Rao and P. Jena, Phys. Rev. B69, 214422(2004)[TB-LMTO-ASA][LCAO-MO][Ferromagnetism][Doped]
- S. Gao, et. al., Phys. Rev. B69, 214419(2004)[Experiment][Theory][Unoccupied electronic state][EELS]
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- J. Sun, B. Jiang and D. J. Smith, Phys. Rev. B69, 214107(2004)[Experiment][Theory][WIEN2k][EELS][Near-edge]
- F. J. Ribeiro and M. L. Cohen, Phys. Rev. B69, 212507(2004)[Possible][Superconductivity][Hole-doped]
- A. B. Shick, F. Maca and P. M. Oppeneer, Phys. Rev. B69, 212410(2004)[FLAPW][LSDA+U][Anomalous ferromagnetism][Monoatomic][Wire]
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- Y. Zhang and Z. Liu, J. Phys. Chem. B, 108, 11435(2004)[VASP][CRYSTAL][Zigzag][Nanotube][Tube diameter]
- A. Ormeci and H. Rosner, Z. Kristallogr. 219, 370(2004)[TB-LMTO-ASA][ELF][Bonding][High pressure phases]
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- P. Kamakoti, J. Horvath, A. J. Gellman and D. S. Sholl, Surface Science 563, 206(2004)[VASP][Titration][Chiral kink][Adsorption]
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- Y. Tison, et. al., Surface Science 563, 83(2004)[Experiment][Teory][WIEN97][XPS][STM][Solid solution]
- X. Gong, R. Raval and P. Hu, Surface Science 562, 247(2004)[Dissociation][Removal]
- C. Minot, Surface Science 562, 237(2004)[VASP][Molecule][Dissociation][Interface]
- K. Meinel, A. Eichler, K.-M. Schindler and H. Neddermeyer, Surface Science 562, 204(2004)[Experiment][Theory][VASP][STM][LEED][Characterization][Epitaxial]
- K. Varga, L. G. Wang, S. T. Pantelides and Z. Zhang, Surface Science 562, L225(2004)[VASP][Critical layer thickness][Stranski-Krastanow growth]
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- M. S. J. Spencer, I. K. Snook and I. Yarovsky, J. Phys. Chem. B, 108, 10965(2004)[VASP][Impurity][Adhesion]
- C. G. M. Hermse, et. al., J. Phys. Chem. B, 108, 11035(2004)[VASP][Formation][Chiral domain][Acid][KMC]
- M. S. J. Spencer, I. K. Snook and I. Yarovsky, J. Phys. Chem. B, 108, 10965(2004)[VASP][Impurity][Adhesion]
- M. Odelius, M. Kadi, J. Davidsson and A. N. Tarnovsky, J. Chem. Phys., Vol. 121, No. 5, 2208(2004)[CPMD][Photodissociation][Fragment recombination]
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- K. Seino, W. G. Schmidt and F. Bechstedt, Phys. Rev. Lett., Vol. 93, No. 3, 036101(2004)[VASP][Energetics][Surface][Electric field][Charge injection]
- S. Amerioun, T. Yokosawa, S. Lidin and U. Häussermann, Inorg. Chem. 43, 4751(2004)[Experiment][Theory][VASP-PAW][Phase stability][Electron concentration][Size controlled]
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- A. R. Oganov and S. Ono, Nature, Vol. 430, 22 July, 445(2004)[Experiment][Theory][VASP-PAW][ABINIT][Post-perovskite][Earth's D" layer]
- J. Cho and L. Kleinman, J. Chem. Phys., Vol. 121, No. 3, 1557(2004)[Reaction][Surface]
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- M. Agaker, et. al., Phys. Rev. Lett., Vol. 93, No. 1, 016404(2004)[Experiment][Theory][WIEN2k][Resonant inelastic soft X-ray scattering]
- G. Cicero, A. Catellani and G. Galli, Phys. Rev. Lett., Vol. 93, No. 1, 016102(2004)[GP code][Atomic control][Biocompatible surface]
- Y. Zhao, Y. Kim, M. Du and S. B. Zhang, Phys. Rev. Lett., Vol. 93, No. 1, 015502(2004)[VASP][Prediction][Icosahedral Quantum dot][Tetravalent]
- E. E. Krasovskii and W. Schattke, Phys. Rev. Lett., Vol. 93, No. 2, 027601(2004)[ELAPW][Angle-resolved photoemission][Surface state]
- T. Burkert, L. Nordström, O. Eriksson and O. Heinonen, Phys. Rev. Lett., Vol. 93, No. 2, 027203(2004)[FP-LMTO][VCA][MAE][Alloy]
- M. Iannuzzi and M. Parrinello, Phys. Rev. Lett., Vol. 93, No. 2, 025901(2004)[CPMD][Proton transfer][Heterocycle]
- Special Issue on Grain Boundaries, Interfaces, Defects and Localized Quantum Structures in Ceramics, Materials Transactions, Vol. 45, No. 7, May 2004, Many papers for band calculations
- S. Higai, J. Nara and T. Ohno, J. Chem. Phys., Vol. 121, No. 2, 970(2004)[STATE][Tail molecule dependence][Adsorption][Surface]
- E. Ko, M. M. G. Alemany and J. R. Chelikowsky, J. Chem. Phys., Vol. 121, No. 2, 942(2004)[Viscosity][Liquid][Near melting point]
- P. Riviere, H. F. Busnengo and F. Martin, J. Chem. Phys., Vol. 121, No. 2, 751(2004)[VASP-PAW][Interacting][Surface]
- J. R. Yates, et. al., J. Phys. Chem. A, 108, 6032(2004)[PARATEC][NMR shielding][EFG][Acid][Polymorphs]
- S. Stackhouse, P. V. Coveney and D. M. Benoit, J. Phys. Chem. B, 108, 9685(2004)[CPMD][2:1 layer-type][Clay mineral]
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- S. Latil, S. Roche, D. Mayou and J. Charlier, Phys. Rev. Lett., Vol. 92, No. 25, 256805(2004)[TB][ABINIT][Mesoscopic transport][Chemically doped][Nanotube]
- D. V. Makhov and L. J. Lewis, Phys. Rev. Lett., Vol. 92, No. 25, 255504(2004)[VASP][Stable fourfold configuration][Small vacancy cluster]
- M. Sanati, S. K. Estreicher and M. Cardona, Solid State Communications 131, 229(2004)[SIESTA][Isotopic dependence][Heat capacity]
- I. R. Shein and A. L. Ivanovskii, Solid State Communications 131, 223(2004)[FP-LMTO][Superconducting]
- E. Hüger and K. Osuch, Solid State Communications 131, 175(2004)[WIEN2k][Ferromagnetism]
- L. Wirtz and A. Rubio, Solid State Communications 131, 141(2004)[ABINIT][Phonon dispersion][Revisited]
- D. Alfe, G. D. Price and M. J. Gillan, Journal of Physics and Chemistry of Solids 65, 1573(2004)[FLAPW][VASP][PAW][Melting curve][Quantum mechanics]
- A. B. Belonoshko, Sa Li, R. Ahuja and B. Johansson, Journal of Physics and Chemistry of Solids 65, 1565(2004)[FP-LMTO][High pressure]
- S. Derakhshan, et. al., J. AM. CHEM. SOC., 126, 8295(2004)[Experiment][Theory][TB-LMTO-ASA][Planar net][Squares nad Rhombs][New binary]
- H. Langer and N. L. Doltsinis, Phys. Chem. Chem. Phys., 6, 2742(2004)[CPMD][Surface hopping][Nonradiative decay][Photoexcited]
- R. Astala, S. M. Auerbach and P. A. Monson, J. Phys. Chem. B, 108, 9208(2004)[VASP][Stability][Mechanical]
- A. Kuwabara and I. Tanaka, J. Phys. Chem. B, 108, 9168(2004)[VASP][Defect formation energy][Doped]
- D. Cao, F. Zhang, Y. Li and H. Jiao, J. Phys. Chem. B, 108, 9094(2004)[CASTEP][Adsorption][Surface]
- D. Loffreda, et. al., J. Phys. Chem. B, 108, 9085(2004)[Experiment][Theory][VASP][Coverage dependent adsorption][HREELS]
- Z. Zhou, et. al., J. Phys. Chem. B, 108, 9023(2004)[CASTEP][Enhanced][Absorption][Single-walled][Nanotube][Doping]
- T. Sasaki, M. Arai, T. Furubayashi and T. Matsumoto, Journal of the Physical Society of Japan, Vol. 73, No. 7, 1875(2004)
- R. F. Zhang, et. al., Journal of the Physical Society of Japan, Vol. 73, No. 7, 2023(2004)[VASP][EAM][Atomistic modeling][Metastable phase selection][Highly immiscible]
- G. Y. Guo, K. C. Chu, D. Wang and C. Duan, Phys. Rev. B69, 205416(2004)[VASP-PAW][Linear and nonlinear optical][Nanotube]
- Q.-M. Zhang, J. C. Wells, X. G. Gong and Z. Zhang, Phys. Rev. B69, 205413(2004)[VASP][Adsorption][Magic cluster][Low-index][Surface]
- V. A. Ranea, et. al., Phys. Rev. B69, 205411(2004)[CASTEP][Interaction][Monomeric][Surface]
- V. Meded, et. al., Phys. Rev. B69, 205409(2004)[VASP-PAW][Resistivity][Superlattice][Expansion]
- K. Rytkönen, J. Akola and M. Manninen, Phys. Rev. B69, 205404(2004)[CPMD][Cluster]
- J. Lu, S. Nagase, S. Zhang and L. Peng, Phys. Rev. B69, 205304(2004)[CASTEP][Energetic][Geometric][Evolution][Doped][Single-wall][Nanotube rope][Intercalation]
- A. Ferretti, et. al., Phys. Rev. B69, 205205(2004)[PWSCF][TB][Transport][Polymer crystal]
- C. D. Spataru, L. X. Benedict and S. G. Louie, Phys. Rev. B69, 205204(2004)[Band-gap renormalization][Highly excited]
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- D. O. Demchenko, et. al., Phys. Rev. B69, 205105(2004)[Experiment][Theory][VASP]
- T. Chida, S. Suzuki and K. Nakao, Phys. Rev. B69, 205102(2004)[Geometry][Electron- and hole-doped][FET]
- I. Mahboob, et. al., Phys. Rev. B69, 201307(R)(2004)[VASP][SIC][Electron accumulation][Surface]
- F. Zhou, et. al., Phys. Rev. B69, 201101(R)(2004)[VASP-PAW][Phase separation][Correlation effect]
- B. Ealet, J. Goniakowski and F. Finocchi, Phys. Rev. B69, 195413(2004)[Dissociation][Defective][Surface][Divacancy]
- N. Park, et. al., Phys. Rev. B69, 195411(2004)[Stability][Nanocluster surface]
- W. Bergermayer, H. Schweiger and E. Wimmer, Phys. Rev. B69, 195409(2004)[VASP-PAW][Thermodynamics][Surface]
- C. Deisl, et. al., Phys. Rev. B69, 195405(2004)[Experiment][Theory][FLAPW][VASP][CDW-assisted][Phase transition]
- S. Meng, E. G. Wang and S. Gao, Phys. Rev. B69, 195404(2004)[VASP][Adsorption][Metal surface]
- S. Hong, et. al., Phys. Rev. B69, 195403(2004)[PWSCF][Adsorbate-induced stress]
- N. Bonini, et. al., Phys. Rev. B69, 195401(2004)[PWSCF][Dynamics][Adsorbed][Vicinal surface]
- T. Bakos, S. N. Rashkeev and S. T. Pantelides, Phys. Rev. B69, 195206(2004)[Molecule][Amorphous][Defect formation and annihilation]
- T. Tamura, G. Lu, R. Yamamoto and M. Kohyama, Phys. Rev. B69, 195204(2004)[MXDORT][PWPP][Neutral][Vacancy][Amorphous]
- L. M. Sandratskii, P. Bruno and J. Kudrnovsky, Phys. Rev. B69, 195203(2004)[LDA+U][On-site Coulomb][Magnetism]
- R. Arita, et. al., Phys. Rev. B69, 195106(2004)[FP-LMTO][Supercrystal][Mott insulator]
- Y. V. Kudryavtsev, Y. P. Lee and J. Y. Rhee, Phys. Rev. B69, 195104(2004)[Optical][Magneto-optical][Atomic order][Heusler alloy]
- T. Nautiyal, T. H. Rho and K. S. Kim, Phys. Rev. B69, 193404(2004)[WIEN97][Nanowire][Spintronics]
- B. R. Sahu and L. Kleinman, Phys. Rev. B69, 193101(2004)[WIEN2k][Atomic displacement][Groud state]
- I. Devos, et. al., J. Mater. Chem., 14, 1759(2004)[Experiment][Theory][LMTO-ASA][Mössbauer spectrometry][XAS][insertion mechanism]
- Y.-C. Zhang, et. al., Journal of Solid State Chemistry 177, 2610(2004)[Experiment][Theory][CASTEP][Optical]
- R. Weihrich, et. al., Journal of Solid State Chemistry 177, 2591(2004)[Experiment][Theory][VASP][WIEN2k][CASTEP][Ordering][New low gap]
- V. Drchal, et. al., Philosophical Magazine, Vol. 84, No. 18, 1889(2004)[TB-LMTO-ASA][CPA][Phase stability][Ordering][Diluted magnetic]
- G. Robert, C. Colinet, B. Siberchicot and A. Pasturel, Philosophical Magazine, Vol. 84, No. 18, 1877(2004)[VASP-PAW][WIEN2k][Chemical SRO][Stability][Alloy]
- L. I. Ivanenko, et. al., Thin Solid Films 461, 141(2004)[VASP][WIEN2k][Semiconduction][Fundamental][Prediction]
- Li Xiao and L. Wang, Chemical Physics Letters 392, 452(2004)[VASP-PAW][Planar][3D structural transition][Cluster][Spin-orbit coupling]
- M. Machado, P. Piquini and R. Mota, Chemical Physics Letters 392, 428(2004)[SIESTA][Charge distribution][Nanocone][Electric field][Tip termination]
- J. A. Rodriguez, et. al., J. Chem. Phys., Vol. 121, No. 1, 465(2004)[Experiment][Theory][CASTEP][DMOL3][Photoemission][Surface]
- M. Alfredsson, C. Richard and A. Catlow, Surface Science 561, 43(2004)[CASTEP][Predicting][Metal growth mode][Wetting]
- V. Bellini, F. Manghi, T. Thonhauser and C. Ambrosch-Draxl, Phys. Rev. B69, 184508(2004)[WIEN2k][Structure optimization effect][Vibrational]
- J. Guevara, V. Vildosola, J. Milano and A. M. Llois, Phys. Rev. B69, 184422(2004)[WIEN97][Half-metallic][Inverse magnetoresistant][Alloy]
- L. V. Dobysheva, P. L. Potapov and D. Schryvers, Phys. Rev. B69, 184404(2004)[WIEN2k][LDA+U][EELS]
- G.-M. Rignanese, et. al., Phys. Rev. B69, 184301(2004)[ABINIT][Dielectrics]
- R. Ahuja, et. al., Phys. Rev. B69, 184102(2004)[Experiment][Theory][FP-LMTO][High pressure][Synchrotron]
- C. Bungaro and K. M. Rabe, Phys. Rev. B69, 184101(2004)[PWSCF][Epitaxially strained][Superlattice]
- I. I. Mazin and D. A. Papaconstantopoulos, Phys. Rev. B69, 180512(R)(2004)[WIEN2k][VCA][Superconductivity]
- K. Umemoto and R. Wentzcovitch, Phys. Rev. B69, 180103(R)(2004)[PWSCF][Amorphization][Quenched]
- J. P. Buban, H. Iddir and S. Ögüt, Phys. Rev. B69, 180102(R)(2004)[Vacancy][Cubic][Antiferrodistortive phase]
- A. Bandyopadhyay, et. al., Phys. Rev. B69, 174429(2004)[VASP][L(S)DA+U][Electron correlation][Magnetic][Doped]
- R. J. Hughes, et. al., Phys. Rev. B69, 174406(2004)[LMTO][KKR-CPA][Evolution][Fermi surface][Oscillatory exchange coupling][Alloy]
- H. T. Stokes, D. M. Hatch, J. Dong and J. P. Lewis, Phys. Rev. B69, 174111(2004)[VASP][Mechanism][Reconstructive phase transition]
- S. V. Halilov, M. Fornari and D. J. Singh, Phys. Rev. B69, 174107(2004)[LAPW][Lattice instability][Ferroelectricity][Alloy]
- Y. Xie and J. A. Blackman, Phys. Rev. B69, 172407(2004)[TB-LMTO-ASA][LDA+U][MAE][Magnetocrystalline anisotropy][Orbital polarization][Ferromagnetic transition]
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- L. Marsella and V. Fiorentini, Phys. Rev. B69, 172103(2004)[VASP][Stability]
- Y. Miyamoto, et. al., Chemical Physics Letters 392, 209(2004)[FPSEID][Photo excitation][Defect][Nanotube]
- T. Ichikawa, Surface Science 560, 213(2004)[Experiment][Theory][FHI98md][STM][In situ][Ordering][Facet]
- T. Ichikawa, Surface Science 560, 205(2004)[FHI98md][Atomic geometry]
- A. Arya and E. A. Carter, Surface Science 560, 103(2004)[VASP][Bonding][Adhesion][Interface]
- J. S. Lin and W. Chou, Surface Science 560, 79(2004)[CASTEP][Dynamics variable][Gas-surface reactivity][Direct dissociative adsorption]
- H. Wu, M. Hortamani, P. Kratzer and M. Scheffler, Phys. Rev. Lett., Vol. 92, No. 23, 237202(2004)[APW+LO][Ferromagnetism][Epitaxial][Thin film]
- X. Zhao, C. M. Wei, L. Yang and M. Y. Chou, Phys. Rev. Lett., Vol. 92, No. 23, 236805(2004)[Quantum confinement][Nanowire]
- D. Fischer, A. Curioni, S. Billeter and W. Andreoni, Phys. Rev. Lett., Vol. 92, No. 23, 236405(2004)[CPMD][Dielectric][Structural]
- Z. Liu, S. J. Jenkins and D. A. King, J. AM. CHEM. SOC., 126, 7336(2004)[CASTEP][Catalytically Active][Reduction][Unique pathway][Dimer]
- J. Robinson and D. P. Woodruff, Surface Science 556, 193(2004)[CASTEP][Bonding]
- G. Volpilhac and A. Salin, Surface Science 556, 129(2004)[VASP][Dissociative adsorption]
- D. B. Migas, S. Cereda, F. Montalenti and L. Miglio, Surface Science 556, 121(2004)[VASP][Elastic][Enhanced stability][Compressive strain]
- S. Lany, H. Wolf and T. Wichert, Phys. Rev. Lett., Vol. 92, No. 22, 225504(2004)[WIEN97][EFG][EXAFS][DX center]
- E. J. Duplock, M. Scheffler and P. J. D. Lindan, Phys. Rev. Lett., Vol. 92, No. 22, 225502(2004)[CASTEP][Hallmark][Perfect]
- W. Shimosaka and S. Kashida, Journal of the Physical Society of Japan, Vol. 73, No. 6, 1532(2004)[LMTART][Ferroelectric]
- S. E. Kulkova, S. V. Eremeev and S. S. Kulkova, Solid State Communications 130, 793(2004)[Wien97][Magnetic][Heusler alloy][Thin film]
- G. Lee and E. Yoon, Surface Science 559, 63(2004)[Temparature-induced structural transition]
- R. Singer, R. Drautz and M. Fähnle, Surface Science 559, 241(2004)[Mixed basis][Prototype][Metal adatom][Configuration]
- H. Grönbeck, Surface Science 559, 214(2004)[CPMD][Semi-core polarization]
- P. Legare, Surface Science 559, 169(2004)[DACAPO][Subsurface]
- H. Öström, et. al., Surface Science 559, 85(2004)[Experiment][Theory][DACAPO][Bonding][X-ray spectroscopy]
- A. Roudgar and A. Gross, Surface Science 559, L180(2004)[VASP][Local reactivity][Supported][Metal cluster]
- J. Olander and K. M. E. Larsson, Thin Solid Films 458, 191(2004)[CASTEP][Surface process][Experimental temperature]
- A. V. Bandura, et. al., J. Phys. Chem. B, 108, 7844(2004)[CASTEP][CRYSTAL][Adsorption][Surface][Embedded cluster]
- L. C. Teague, D. Chen and J. J. Boland, J. Phys. Chem. B, 108, 7827(2004)[CASTEP][Product distribution][Reaction][Surface]
- M. Preuss, W. G. Schmidt and F. Bechstedt, J. Phys. Chem. B, 108, 7809(2004)[VASP][Adsorption][Surface]
- S. Izvekov, M. Parrinello, C. J. Burnham and G. A. Voth, J. Chem. Phys., Vol. 120, No. 23, 10896(2004)[CPMD][Effective force field][Condensed phase][A new method for force-matching]
- M. Menetrey, A. Markovits and C. Minot, Chemical Physics Letters 391, 120(2004)[VASP][Modeling][Surface]
- J. Schoiswohl, et. al., Phys. Rev. Lett., Vol. 92, No. 20, 206103(2004)[Experiment][Theory][VASP][Cluster][2D evaporation][Diffusion][Surface]
- F. Calleja, et. al., Phys. Rev. Lett., Vol. 92, No. 20, 206101(2004)[VASP][Reversal][Shape change][Adosrbate][STM]
- A. Puzder, A. J. Williamson, F. Gygi and G. Galli, Phys. Rev. Lett., Vol. 92, No. 21, 217401(2004)[GP code][Self-healing][Nanocrystal]
- X. Blase, P. Gillet, A. S. Miguel and P. Melinon, Phys. Rev. Lett., Vol. 92, No. 21, 215505(2004)[SIESTA][Exceptional ideal strength]
- V. Brazdova, M. V. Ganduglia-Pirovano and J. Sauer, Phys. Rev. B69, 165420(2004)[CPMD][Vibrational][Aggregate]
- L. Wang and H. Cheng, Phys. Rev. B69, 165417(2004)[VASP][Adsorption][Monolayer][Surface]
- Th. Herrmann, et. al., Phys. Rev. B69, 165406(2004)[Experiment][Theory][WIEN97][Optical reflectance anisotropy][Surface]
- P. Monachesi, L. Chiodo and R. D. Sole, Phys. Rev. B69, 165404(2004)[LMTO][Surface state][Interface]
- B. C. Gupta and I. P. Batra, Phys. Rev. B69, 165322(2004)[VASP][Para and ortho transition][Metallic dimer]
- J. Masek and F. Maca, Phys. Rev. B69, 165212(2004)[WIEN2k][Interstitial][Binding energy][Exchange coupling]
- J. L. McAfee, He Ren and S. K. Estreicher, Phys. Rev. B69, 165206(2004)[SIESTA][Vibrational][Pair][Complex]
- B. R. Sahu and L. Kleinman, Phys. Rev. B69, 165202(2004)
- F. Lechermann, M. Fähnle, B. Meyer and C. Elsässer, Phys. Rev. B69, 165116(2004)[MBPP][Electronic correlation][Magnetic][Subsystem][LDA+U]
- X. Ke and I. Tanaka, Phys. Rev. B69, 165114(2004)[VASP-PAW][Atomistic mechanism][Conduction]
- J. Kunes and W. E. Pickett, Phys. Rev. B69, 165111(2004)[WIEN2k][LDA+U][Kondo and anti-Kondo coupling][Local moment]
- G. Rollmann, A. Rohrbach, P. Entel and J. Hafner, Phys. Rev. B69, 165107(2004)[VASP-PAW][DFT+U][Magnetic phase]
- S. E. Mason, I. Grinberg and A. M. Rappe, Phys. Rev. B69, 161401(R)(2004)[OPIUM][Extrapolation][Adsorption energy][Metal surface]
- D. Ricci and G. Pacchioni, Phys. Rev. B69, 161307(R)(2004)[VASP][Ultrathin][Film]
- W. Müller and W. Nolting, Phys. Rev. B69, 155425(2004)[TB-LMTO][Ferromagnetic][Film][Magnetic stability][Magnetic surface state]
- L. M. Molina and B. Hammer, Phys. Rev. B69, 155424(2004)[Nanoparticle][Supported][Surface]
- P. O. Lehtinen, et. al., Phys. Rev. B69, 155422(2004)[VASP-PAW][Magnetic][Adatom][Nanotube]
- E. Degoli, et. al., Phys. Rev. B69, 155411(2004)[ABINIT][Nanocluster][Excited state]
- J. Shoiswohl, et. al., Phys. Rev. B69, 155403(2004)[Experiment][Theory][VASP][Atomic-level growth][Nanostructure][Surface]
- D. Chen, X. L. Ma, Y. M. Wang and L. Chen, Phys. Rev. B69, 155401(2004)[Experiment][Theory][CASTEP][Bonding configuration][Interface]
- R. Puthenkovilakam, E. A. Carter and J. P. Chang, Phys. Rev. B69, 155329(2004)[CASTEP][Alternative gate dielectrics][Interface]
- L. V. C. Assali, W. V. M. Machado and J. F. Justo, Phys. Rev. B69, 155212(2004)[WIEN97][Impurity]
- G. M. Lopez and V. Fiorentini, Phys. Rev. B69, 155206(2004)[VASP][Energetics][Extrinsic level][Small self-interstitial][Cluster]
- S. Hao, L. Kantorovich and G. Davies, Phys. Rev. B69, 155204(2004)[VASP][Interstitial]
- A. Slebarski, et. al., Phys. Rev. B69, 155118(2004)[Experiment][Theory][TB-LMTO-ASA47][WIEN2k][Thermodynamic][Heusler alloy]
- M. Nakayama, et. al., Phys. Rev. B69, 155116(2004)[Experiment][Theory][FLAPW][Ultrahigh-resolution][ARPES]
- M. Willinger, N. Pinna, D. S. Su and R. Schlögel, Phys. Rev. B69, 155114(2004)[WIEN2k][Geometric]
- S. Ishibashi, T. Hashimoto, M. Kohyama and K. Terakura, Phys. Rev. B69, 155111(2004)[Uniaxial compression]
- X. Jiang and G. Y. Guo, Phys. Rev. B69, 155108(2004)[VASP][Magnetism][Optical][High pressure][GGA + U]
- A. Aguayo and D. J. Singh, Phys. Rev. B69, 155103(2004)[WIEN2k][Complex]
- M. W. Zhao, R. Q. Zhang and S. T. Lee, Phys. Rev. B69, 153403(2004)[SIESTA][Stable extendable cage][Nanosize][Cluster][Three-membered ring]
- L. Wang and J. Li, Phys. Rev. B69, 153302(2004)[Thousand-atom quantum dot]
- F. Musiani, P. Carloni and S. Ciurli, J. Phys. Chem. B, 108, 7495(2004)[Gaussian98][CPMD]
- M. Gaigeot and M. Sprik, J. Phys. Chem. B, 108, 7458(2004)[CPMD][Solution]
- A. Vittadini and A. Selloni, J. Phys. Chem. B, 108, 7337(2004)[PWSCF][Catalyst][Stability][Monolayer]
- E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, J. Chem. Phys., Vol. 120, No. 22, 10807(2004)[GP code][CASINO][Optical][Passivated][Nanocluster][Synthesis]
- J. J. Fernandez, C. Tablero and P. Wahnon, J. Chem. Phys., Vol. 120, No. 22, 10780(2004)[SIESTA][EXX][Half metallic][Intermediate band][Alloy semiconductor]
- J. Zheng and J. W. Davenport, Phys. Rev. B69, 144415(2004)[WIEN2k][SIESTA][Ferromagnetism][Stability][Half-metallic][Strained][Prediction]
- Y. Miura, K. Nagao and M. Shirai, Phys. Rev. B69, 144413(2004)[KKR][Disorder][Half-metallicity][Full-Heusler alloy]
- I. Grinberg, V. R. Cooper and A. M. Rappe, Phys. Rev. B69, 144118(2004)[Local structure][Supercell]
- E. Cockayne and B. P. Burton, Phys. Rev. B69, 144116(2004)[VASP][Dipole moment][Vacancy pair]
- R. Caracas and X. Gonze, Phys. Rev. B69, 144114(2004)[ABINIT][Structural][Dynamical][Pressure]
- C. Domain, C. S. Becquart and J. Foct, Phys. Rev. B69, 144112(2004)[VASP-PAW][Foreign interstitial][Intrinsic point defect]
- C. Wolverton, V. Ozolins and M. Asta, Phys. Rev. B69, 144109(2004)[VASP][Thermodynamics]
- J. Wang and Y. Zhou, Phys. Rev. B69, 144108(2004)[CASTEP][Polymorphism][Ceramic]
- Y. Mozharivskyj, et. al., Phys. Rev. B69, 144102(2004)[Experiment][Theory][TB-LMTO-ASA][Tracking][First-order structural transition]
- R. Laskowski, G. K. H. Madsen, P. Blaha and K. Schwarz, Phys. Rev. B69, 140408(2004)[WIEN2k][LDA+U][Magnetic][EFG]
- S. Khmelevskyi and P. Mohn, Phys. Rev. B69, 140404(R)(2004)[TB-LMTO-ASA-CPA][Magnetostriction][Alloy][Invar anomaly]
- F. Weitzer, et. al., Journal of Solid State Chemistry 177, 2115(2004)[Experiment][Theory][TB-LMTO-ASA47][Chemical bonding][Magnetic][Electrical resistivity]
- M. Boero, et. al., J. AM. CHEM. SOC. 126, 6280(2004)[CPMD][Bond driven][Chemical reaction][Beckmann rearrangement][Supercritical]
- J. Blumberger and M. Sprik, J. Phys. Chem. B, 108, 6529(2004)[CPMD][Free energy][Enforced charge][Coordination]
- M. Cobian, et. al., J. Chem. Phys., Vol. 120, No. 20, 9793(2004)[VASP-PAW][Surface]
- A. H. Romero, C. Sbraccia and P. L. Silvestrelli, J. Chem. Phys., Vol. 120, No. 20, 9745(2004)[Adsorption][Surface]
- M. Saharay and S. Balasubramanian, J. Chem. Phys., Vol. 120, No. 20, 9694(2004)[CPMD][Supercritical]
- M. D. Rasmussen, L. M. Molina and B. Hammer, J. Chem. Phys., Vol. 120, No. 2, 988(2004)[Adsorption][Diffusion][Dissociation][Defected][Surface]
- T. Bucko, J. Hafner and L. Benco, J. Chem. Phys., Vol. 120, No. 21, 10263(2004)[VASP][Adsorption][Vibrational spectroscopy]
- J. R. Kitchin, J. K. Norskov, M. A. Barteau and J. G. Chen, J. Chem. Phys., Vol. 120, No. 21, 10240(2004)[DACAPO][Modification][Surface][Subsurface]
- M. R. Manaa, et. al., J. Chem. Phys., Vol. 120, No. 21, 10146(2004)[CASTEP][Hot and dense][Early chemistry]
- V. Eyert, U. Schwingenschlögl and U. Eckern, Chemical Physics Letters 390, 151(2004)[ASW][Charge ordering][Orbiatl ordering][Electronic localization]
- L. C. Ciacci and M. C. Payne, Chemical Physics Letters 390, 491(2004)[LAUTREC][Entry pathway]
- A. Chatterjee, M. Nishioka and F. Mizukami, Chemical Physics Letters 390, 335(2004)[CASTEP][Design microporous crystal][Selective][Active][Radical][Encaging]
- C. A. Marianetti, G. Kotliar and G. Ceder, Phys. Rev. Lett., Vol. 92, No. 19, 196405(2004)[VASP][Hybridization]
- E. Chang, G. Bussi, A. Ruini and E. Molinari, Phys. Rev. Lett., Vol. 92, No. 19, 196401(2004)[PWSCF][Exciton][Nanotube][Symmetry-based]
- A. B. Belonoshko, et. al., Phys, Rev. Lett., Vol. 92, No. 19, 195701(2004)[VASP][High pressure metling]
- O. Wieckhorst, S. Müller, L. Hammer and K. Heinz, Phys. Rev. Lett., Vol. 92, No. 19, 195503(2004)[VASP][CE][Surface phase diagram][Binary alloy surface]
- A. S. Mikhaylushkin, U. Häussermann, B. Johansson and S. I. Simak, Phys. Rev. Lett., Vol. 92, No. 19, 195501(2004)[VASP][Fluctuating lattice constant][High pressure]
- C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer and T. Thonhauser, Phys. Rev. Lett., Vol. 92, No. 18, 187004(2004)[WIEN2k][Pressure-induced hole doping][Superconductor]
- H. J. Lee, W. Ho and M. Persson, Phys. Rev. Lett., Vol. 92, No. 18, 186802(2004)[VASP-PAW][Spin splitting][Magnetic coupling][Dimer][Surface]
- W. Cai and G. Galli, Phys. Rev. Lett., Vol. 92, No. 19, 186402(2004)[Uniform magnetic field][Periodic supercell]
- P. Söderlind and B. Sadigh, Phys. Rev. Lett., Vol. 92, No. 18, 185702(2004)[FP-LMTO]
- Z. H. Liu, et. al., Phys. Rev. B69, 134415(2004)[FLAPW][Ferromagnetism][Martensitic-transformation]
- P. Larson, I. I. Mazin and D. A. Papaconstantopoulos, Phys. Rev. B69, 134408(2004)[FLAPW][LDA+U][Doping][Magnetic anisotropy]
- I. V. Solovyev, Phys. Rev. B69, 134403(2004)[LMTO][TB][Lattice distortion][Magnetic ground state]
- M. Mikami and S. Nakamura, Phys. Rev. B69, 134205(2004)[ABINIT][Molecular crystal][Tautomerization reaction][Intermolecular]
- U. Häussermann, et. al., Phys. Rev. B69, 134203(2004)[Experiment][Theory][VASP-PAW][High pressure][Alloying][Incommensurate][Composite]
- O. M. Lovvik, S. M. Opalka, H. W. Brinks and B. C. Hauback, Phys. Rev. B69, 134117(2004)[VASP-PAW][Thermodynamic stability]
- K. Gaal-Nagy, P. Pavone and D. Strauch, Phys. Rev. B69, 134112(2004)[VASP][Phase transition]
- G. Lu, et. al., Phys. Rev. B69, 134106(2004)[Tensile strength][Grain boundary]
- L. Zou, J.-L. Wang and Z. Zeng, Phys. Rev. B69, 132505(2004)[FP-LMTO][LDA+U][2D triangular][Electronic correlation]
- M. Komelj, C. Edener and M. Fähnle, Phys. Rev. B69, 132409(2004)[FLAPW][LMTO-ASA][LDA+U][Anisotropy][Orbital moment][Magnetic dipole]
- D. J. Singh and M. Gupta, Phys. Rev. B69, 132403(2004)[LAPW][Magnetism]
- J. S. Tse, et. al., Phys. Rev. B69, 132101(2004)[Wien97][FP-LMTO][PWSCF][Electron-phonon coupling][High pressure]
- F. Ample, A. Clotet and J. M. Ricart, Surface Science 558, 111(2004)[VASP][Bonding mechanism][Adsorbed]
- H. Xiao and D. Xie, Surface Science 558, 15(2004)[VASP][Adsorption]
- F. Alvarez-Ramirez, J. M. Martinez-Magadan, J. R. B. Gomes and F. Illas, Surface Science 558, 4(2004)[VASP-PAW][CPMD][CRYSTAL][DMol3][Geometric]
- Y. Breton, et. al., Carbon 42, 1049(2004)[Experiment][Theory][ABINIT][Anomalous ESR][Nanofilament][Seed]
- A. V. Krasheninnikov, et. al., Carbon 42, 1021(2004)[DFTB][VASP-PAW][Adsorption][Migration][Adatom][Zigzag][Nanotube]
- O. Dubay and G. Kresse, Carbon 42, 979(2004)[VASP-PAW][Nanotube][Channel]
- J. Kürti, et. al., Carbon 42, 971(2004)[VASP-PAW][Individuality][Small diameter][Single-walled][Nanotube]
- O. Gourdon, S. L. Bud'ko, D. Williams and G. J. Miller, Inorg. Chem. 43, 3210(2004)[Experiment][Theory][TB-LMTO-ASA47][Crystallographic][Magnetic][Itinerant magnetism]
- Special Issue on Advances in Computational Materials Science and Engineering III, Materials Transactions, Vol. 45, No. 5, May 2004, Many papers for band calculations
- S. B. Rempe, D. Asthagiri and L. R. Pratt, Phys. Chem. Chem. Phys., 6, 1966(2004)[VASP][Inner shell][Absolute][Free energy][Quasi-chemical theory]
- G.-M. Rignanese, J.-C. Charlier and X. Gonze, Phys. Chem. Chem. Phys., 6, 1920(2004)[Mechanism][Surface]
- N. H. de Leeuw, Phys. Chem. Chem. Phys., 6, 1860(2004)[VASP][Computer modelling][Segregation][Surface]
- D. A. Scherlis, et. al., Solid State Ionics 168, 291(2004)[SIESTA][Origin of superstructure]
- N. A. Kachurovskaya, G. M. Zhidomirov and R. A. van Santen, J. Phys. Chem. B, 108, 5944(2004)[VASP][Catalyzed]
- D. Tunega, M. H. Gerzabek and H. Lischka, J. Phys. Chem. B, 108, 5930(2004)[VASP-PAW][Monomolecular][Layer][Surface]
- M. A. Petersen, S. J. Jenkins and D. A. King, J. Phys. Chem. B, 108, 5920(2004)[CASTEP][Microscopic reaction pathway][Part II]
- M. A. Petersen, S. J. Jenkins and D. A. King, J. Phys. Chem. B, 108, 5909(2004)[CASTEP][Chemisorption][Part I]
- X. Chen, W. Lu and S. C. Shen, Solid State Communications 130, 641(2004)[LMTO-ASA][Photoconductivity][Vacancy]
- H. W. Hugosson, et. al., Surface Science 557, 243(2004)[FP-LMTO][LMTO-ASA-GF][Surface energy][Work function]
- S. Jeong, H. Jeong, S. Cho and J. M. Seo, Surface Science 557, 183(2004)[VASP][New structural model][High-index]
- C. Sbraccia, et. al., Surface Science 557, 80(2004)[PWSCF][Chemisorption][Reaction pathway]
- C. Corriol and G. R. Darling, Surface Science 557, L156(2004)[CASTEP][Molecular trapping][Dissociation dynamics]
- W. Deng, X. Xu and W. A. Goddard, Phys. Rev. Lett., Vol. 92, No. 16, 166103(2004)[CASTEP][Doped][Materials designed][Practical reversible][Strage]
- E. Pavarini, et. al., Phys. Rev. Lett., Vol. 92, No. 17, 176403(2004)[LDA+DMFT][NMTO][Mott transition][Suppression][Orbital fluctuation]
- L. C. Ciacchi and M. C. Payne, Phys. Rev. Lett., Vol. 92, No. 17, 176104(2004)[FPMD][Hot atom][Dissociation][Nucleation][Surface]
- V. Kim, M. J. Heben and S. B. Zhang, Phys. Rev. Lett., Vol. 92, No. 17, 176102(2004)[VASP][Nanotube wire][Commensurate][Surface][Binding energy][Band alignment][Bipolar doping]
- C. Fu, F. Willaime and P. Ordejon, Phys. Rev. Lett., Vol. 92, No. 17, 175503(2004)[SIESTA][Stability][Mobility][Interstitial]
- C. Morin, S. Simon and P. Sautet, J. Phys. Chem. B, 108, 5653(2004)[VASP-PAW][Chemisorption][Vibrational]
- T. A. Kirichenko, S. K. Banerjee and G. S. Hwang, Surface Science 555, 187(2004)[VASP][Mechanism][Monovacancy annihilation][Type-A defect creation]
- G. Kresse, S. Surnev, J. Schoiswohl and F. P. Netzer, Surface Science 555, 118(2004)[VASP-PAW][Termination]
- S. Okano and A. Oshiyama, Surface Science 554, 272(2004)[New alternative model][Type-C defect]
- P. Broqvist, H. Grönbeck and I. Panas, Surface Science 554, 262(2004)[CASTEP]
- Z. Du and N. H. de Leeuw, Surface Science 554, 193(2004)[VASP][Interatomic potential-based simulation][Nano-particulate]
- D. Pillay, B. Stewart, C. B. Shin and G. S. Hwang, Surface Science 554, 150(2004)[VASP][Revisit][Ising model][Order-disorder transition]
- W. A. Hofer, V. Humblot and R. Raval, Surface Science 554, 141(2004)[VASP][Chirality][Achiral][Acid]
- I. N. Remediakis, et. al., Surface Science 554, 90(2004)[VASP][Modeling][Reconstruction]
- S. A. Chambers, et. al., Surface Science 554, 81(2004)[Experiment][Theory][GW][Accurate valence band maximum]
- D. Ammi, A. Ziane and S. Bouarab, Surface Science 554, 60(2004)[LMTO-ASA][Optical anisotropy]
- G. Rupprechter, M. Morkel, H. Freund and R. Hirschl, Surface Science 554, 43(2004)[Experiment][Theory][VASP-PAW][Sum frequency generation][Dissolution]
- G. He, S. Li and Z. Zhou, Surface Science 553, 126(2004)[SIESTA][Adsorption]
- H. Xiao and D. Xie, Surface Science 553, 13(2004)[Adsorption]
- K. Mae and Y. Morikawa, Surface Science 553, L63(2004)[STATE][Stability][Homochiral and heterochiral phases]
- M. Catatayud and C. Minot, Surface Science 552, 169(2004)[VASP][Relaxation][Reactivity]
- P. L. Silvestrelli, Surface Science 552, 17(2004)[CPMD][Adsorption]
- I. Merrick, J. E. Inglesfield and H. Ishida, Surface Science 551, 158(2004)[LAPW][Reconstruction][Adsorbed]
- X. Y. Xue, C. L. Wang and W. L. Zhong, Surface Science 550, 73(2004)[CASTEP][Terminated][Paraelectric phase]
- L. M. Liu, S. Q. Wang and H. Q. Ye, Surface Science 550, 46(2004)[DACAPO][Adhesion][Bonding][Interface]
- W. Lai and D. Xie, Surface Science 550, 15(2004)[DACAPO][PES][Vibrational][Adsorbed]
- J. Ma, et. al., Surface Science 551, 91(2004)[CASTEP][Geometric]
- R. von der Mühll, A. Simon, C. Elissalde and A. Villesuzanne, Journal of Physics and Chemistry of Solids 65, 1039(2004)[Experiment][Theory][WIEN2k][Dielectric][Lead free relaxor]
- L. Bai, et. al., J. Chem. Phys., Vol. 120, No. 18, 8772(2004)[CASTEP][Mechanism][Linear and nonlinear optical]
- B. Hetenyi, F. De Angelis, P. Giannozzi and R. Car, J. Chem. Phys., Vol. 120, No. 18, 8632(2004)[FPMD][Near-edge x-ray-absorption][Fine structure][Finite temperature][Bond breaking][Liquid]
- P. G. Sundell and G. Wahnström, Phys. Rev. Lett., Vol. 92, No. 15, 155901(2004)[VASP][Activation energy][Quantum diffusion][Metal surface][Delocalized nuclei]
- S. Limpijumnong, S. B. Zhang, S. Wei and C. H. Park, Phys. Rev. Lett., Vol. 92, No. 15, 155504(2004)[VASP][Doping][Large-size-mismatched impurity][Microscopic origin]
- S. V. Dudiy and B. I. Lundqvist, Phys. Rev. B69, 125421(2004)[VASP][Wetting]
- X. Yang and J. Ni, Phys. Rev. B69, 125419(2004)[VASP][High-coverage stable][Adsorbed][Single-walled][Nanotube]
- R. Shaltaf, E. Mete and S. Ellialtioglu, Phys. Rev. B69, 125417(2004)[fhi98PP][ABINIT][Adsorption][Surface]
- Y. J. Lee, et. al., Phys. Rev. B69, 125409(2004)[SIESTA][Electron transport][Monovalent][Atomic wire]
- S. Mi Lee, S. Lee and M. Scheffler, Phys. Rev. B69, 125317(2004)[fhimd][Adsorption][Diffusion][Adatom][Surface]
- J. Cho and K. S. Kim, Phys. Rev. B69, 125312(2004)[Metastable phase][Symmetric dimer][Surface]
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- S. Sanna and V. Fiorentini, Phys. Rev. B69, 125208(2004)[VASP][Effective mass][Gap recovery]
- A. B. Shick, J. Kurdrnovsky and V. Drchal, Phys. Rev. B69, 125207(2004)[FLAPW][TB-LMTO-CPA][LDA+U][Coulomb correlation][Diluted magnetic semiconductor]
- R. Rurali, et. al., Phys. Rev. B69, 125203(2004)[SIESTA][Diffusion][Impurity][Vacancy]
- N. A. Spaldin, Phys. Rev. B69, 125201(2004)[SIESTA][Ferromagnetism][Doped][Piezo electric]
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- Y. Zhao and A. Zunger, Phys. Rev. B69, 104422(2004)[VASP][Ferromagnetism][Substituted]
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- P. P. Singh, Phys. Rev. B69, 094519(2004)[FP-LMTO][Electron-phonon interaction]
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- S. Picozzi, A. Continenza and A. J. Freeman, Phys. Rev. B69, 094423(2004)[FLAPW][Structural defect][Half-metallic][Heusler alloy]
- V. N. Antonov, B. N. Harmon and A. N. Yaresko, Phys. Rev. B69, 094404(2004)[LSDA+U][MOKE]
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- R. Robles, et. al., Phys. Rev. B69, 115427(2004)[TB][TB-LMTO][Magnetic][Cluster][Surface][Early transition][Paramagnetic to ferromagnetic]
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- A. Marmier and S. C. Parker, Phys. Rev. B69, 115409(2004)[VASP][Morphology][Surface][Thermodynamics]
- A. Zaoui, Phys. Rev. B69, 115403(2004)[Mixed-basis][Energetic stability][Bonding mechanism][Interface]
- E. Penev, S. Stojkovic, P. Kratzer and M. Scheffler, Phys. Rev. B69, 115335(2004)[FHI98MD][Anisotropic diffusion][Adatom][Pseudomorphic][Film]
- H.-Ch. Weissker, J. Furthmüller and F. Bechstedt, Phys. Rev. B69, 115310(2004)[VASP-PAW][Structure- and spin-dependent excitation energies][Lifetime][Nanocrystal]
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- P. Mahadevan and A. Zunger, Phys. Rev. B69, 115211(2004)[VASP][Model-Hamiltonian][Ferromagnetism][3d impurity]
- P. Venezuela, R. H. Miwa and A. Fazzio, Phys. Rev. B69, 115209(2004)[SIESTA]
- J. Kudrnovsky, et. al., Phys. Rev. B69, 115208(2004)[TB-LMTO][CPA][Exchange-interaction][Diluted magnetic semiconductor]
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- R. van Leeuwen, Phys. Rev. B69, 115110(2004)[Electron-phonon interaction]
- V. Perebeinos and T. Vogt, Phys. Rev. B69, 115102(2004)[WIEN2k][SIC LDA+U][Jahn-Teller transition]
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- Ji Y. Lee and M.-H. Kang, Phys. Rev. B69, 113307(2004)[Adsorbed][Surface]
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- P. J. Feibelman, Chemical Physics Letters 389, 92(2004)[Stretch frequency spectrum][Surface]
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- B. Flemming, I. Kretzschmar, C. M. Friend and R. Hoffmann, J. Phys. Chem. A, 108, 2972(2004)[fhi98md][Gaussian98][YAeHMOP][Rearrangement][Radical clock][Surface]
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- M. Cai, Z. Yin and M. Zhang, Chemical Physics Letters 388, 223(2004)[WIEN2k][Optical]
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- J. Zhao, H. Park, J. Han and J. P. Lu, J. Phys. Chem. B, 108, 4227(2004)[CASTEP][Nanotube][Covalent sidewall][Functionalization]
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- L. Wu and D. Seo, J. AM. CHEM. SOC., 126, 4398(2004)[Experiment][Theory][TB-LMTO-ASA][Intermetallic phase][Half-broken][Building unit]
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- X. Rocquefelte, et. al., Inorg. Chem. 43, 2246(2004)[WIEN2k][Refractive index]
- B. Jäger, et. al., Solid State Communications 130, 215(2004)[FLAPW][Spin-lattice relaxation]
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- T. Charpentier, et. al., J. Phys. Chem. B, 108, 4147(2004)[GIPAW][NMR]
- C. Tuma and J. Sauer, Chemical Physics Letters 387, 388(2004)[CPMD][Hybrid MP2/planewave][Large chemical system][Proton jump]
- S. Peng, K. Cho, P. Qi and H. Dai, Chemical Physics Letters 387, 271(2004)[VASP][Nanotube][Gas sensor]
- P. Casek, S. Bouette-Russo, F. Finocchi and C. Noguera, Phys. Rev. B69, 085411(2004)[ABINIT][Thin film][Surface]
- L. Sacharow, M. Morgenstern, G. Bihlmayer and S. Blügel, Phys. Rev. B69, 085317(2004)[FLEUR][High spin polarization][Interface][Monolayer]
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- R. D. Smardon, G. P. Srivastava and S. J. Jenkins, Phys. Rev. B69, 085303(2004)[Stepped semiconductor surface]
- P. Alippi, A. La Magna, S. Scalese and V. Privitera, Phys. Rev. B69, 085213(2004)[VASP][Energetics][Diffusivity][Defect]
- C.-Y. Moon, Y.-S. Kim and K. J. Chang, Phys. Rev. B69, 085208(2004)[Defect][Diffusion][Predoped][Impurity]
- X. G. Guo, et. al., Phys. Rev. B69, 085206(2004)[VASP][Local structural distortion][Random distortion]
- E. Lee and K. J. Chang, Phys. Rev. B69, 085205(2004)[Ferromagnetic versus antiferromagnetic interaction][Doped]
- Y. Yan and M. M. Al-Jassim, Phys. Rev. B69, 085204(2004)[VASP][Inversion domain baundary]
- P. Delugas and V. Fiorentini, Phys. Rev. B69, 085203(2004)[VASP][Energetics][Transient][Diffusion]
- L. E. Ramos, J. Furthmüller and F. Bechstedt, Phys. Rev. B69, 085102(2004)[VASP-PAW][Quasi-particle][GW][Optical]
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- B. Belhadji, S. Lounis, M. Benakki and C. Demangeat, Phys. REv. B69, 064431(2004)[TB-LMTO-ASA][Antiferromagnetic polarization][Interface]
- P. Larson, I. I. Mazin and D. J. Singh, Phys. REv. B69, 064429(2004)[WIEN2k][Magnetism][Critical fluctuation][Suceptibility renormalization]
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- Y. Ma, J. S. Tse and D. D. Klug, Phys. Rev. B69, 064102(2004)[PWSCF][Mechanism][Pressure-induced phase transition]
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- Y. Yagi, et. al., Phys. Rev. B69, 075414(2004)[Stable geometry][Magnetic][Single-walled][Nanotube][Doped]
- A. Rohrbach, J. Hafner and G. Kresse, Phys. Rev. B69, 075413(2004)[VASP-PAW][DFT+U][Molecular adsorption][Surface][Strongly correlated]
- A. Michaelides, V. A. Ronea, P. L. de Andres and D. A. King, Phys. Rev. B69, 075409(2004)[CASTEP][Diffusion][Metal surface]
- N. V. Skorodumova, M. Baudin and K. Hermansson, Phys. Rev. B69, 075401(2004)[VASP-PAW][Surface]
- C. R. Ashman, C. J. Först, K. Schwarz and P. E. Blöchl, Phys. Rev. B69, 075309(2004)[Surface]
- J. Cho and L. Kleinman, Phys. Rev. B69, 075303(2004)[Adsorption kinetics][Surface]
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- R. C. Longo, et. al., Phys. Rev. B69, 073406(2004)[FP-KKR][TB][Interface imtermixing][Metal heteroepitaxy]
- A. Simunek and J. Vackar, Phys. Rev. B69, 073403(2004)[Surface-bulk core-level splitting]
- A. V. Krasheninnikov, et. al., Phys. Rev. B69, 073402(2004)[VASP][TB][Adsorption][Migration][Adatom][Nanotube]
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- N. Jakse and A. Pasturel, J. Chem. Phys., Vol. 120, No. 13, 6124(2004)[VASP-PAW][Local structure][Supercooled]
- P. Giannozzi, F. De Angelis and R. Car, J. Chem. Phys., Vol. 120, No. 13, 5903(2004)[Parallel implementation and application][Extended bioinorganic]
- E. Kelly, M. Seth and T. Ziegler, J. Phys. Chem. A, 108, 2167(2004)[CP-PAW][Free energy profile][Elementary bimolecular reaction][Thermostat]
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- B. Hinnemann and J. K. Norskov, J. AM. CHEM. SOC., 126, 3920(2004)[DACAPO][Chemical activity][[Cofactor][Ligand]
- J. Greeley and M. Mavrikakis, J. AM. CHEM. SOC., 126, 3910(2004)[DACAPO][Competitive path][Decomposition][Surface]
- M. J. Hale, et. al., J. Chem. Phys., Vol. 120, No. 12, 5745(2004)[Experiment][Theory][VASP][Bond flexibility][Chemically selective bonding][Surface]
- R. Q. Hood and G. Galli, J. Chem. Phys., Vol. 120, No. 12, 5691(2004)[GP code][QMC][Insulator to metal transition][Fluid]
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- K. Umemoto, R. M. Wentzcovitch, S. Baroni and S. de Gironcoli, Phys. Rev. Lett., Vol. 92, No. 10, 105502(2004)[PWSCF][Anomalous pressure-induced transition]
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- Ph. Mavropoulos, et. al., Phys. Rev. B69, 054424(2004)[KKR-CPA][Spin-orbit interaction][Band gap][Half metal]
- H. R. Gong, L. T. Kong and B. X. Liu, Phys. Rev. B69, 054203(2004)[VASP-PAW][Structural stability][Magnetic][Metastable][Alloy]
- M. Huang, Y. P. Feng, A. T. L. Lim and J. C. Zheng, Phys. Rev. B69, 054112(2004)[CASTEP][Structural]
- Y. Chen, V. Perebeinos and P. B. Allen, Phys. Rev. B69, 054109(2004)[WIEN2k][Cubic-to-rhombohedral transition]
- C. W. Greeff and M. J. Graf, Phys. Rev. B69, 054107(2004)[Wien97][Lattice dynamics][High pressure][EOS]
- M. V. Koudriachova, S. W. de Leeuw and N. M. Harrison, Phys. Rev. B69, 054106(2004)[CASTEP][Orthorhombic distortion][Intercalation]
- G. Gupta, T. Nautiyal and S. Auluck, Phys. Rev. B69, 052101(2004)[Wien97][Optical]
- S. Narasimhan, Phys. Rev. B69, 045425(2004)[PWSCF][Stress][Strain][Charge transfer][Continumm elasticity]
- N. H. de Leeuw, et. al., Phys. Rev. B69, 045419(2004)[VASP][Adsorption][Perfect and defective surface]
- B. Meyer, Phys. Rev. B69, 045416(2004)[Polar][Surface][Thermodynamic equilibrium]
- M. Yamaguchi, H. Kaburaki and A. J. Freeman, Phys. Rev. B69, 045408(2004)[FLAPW][Enhanced multilayer relaxation][Stepped surface]
- L. Wang and H. Cheng, Phys. Rev. B69, 045404(2004)[VASP][Rotation][Translation][Charge transfer][Surface]
- A. Eichler and G. Kresse, Phys. Rev. B69, 045402(2004)[VASP][Surface termination][Pure][Doped]
- A. Mattausch, M. Bockstedte and O. Pankratov, Phys. Rev. B69, 045322(2004)[FHI96SPIN][Antisite cluster][Possible pathway]
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- C. Rogero, et. al., Phys. Rev. B69, 045312(2004)[Experiment][Theory][SIESTA][Fermi surface][2D][Epitaxially grown]
- G. Deinzer and D. Strauch, Phys. Rev. B69, 045205(2004)[Two-phonon infrared absorption]
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- S, Nawai, et. al., Phys. Rev. B69, 045103(2004)[Experiment][Theory][FLAPW][Kagome lattice]
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- Y. Morikawa, H. Ishii and K. Seki, Phys. Rev. B69, 041403(R)(2004)[STATE][Adsorption][Metal surface]
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- M. Odelius, B. Kirchner and J. Hutter, J. Phys. Chem. A, 108, 2044(2004)[TURBOMOLE][CPMD][AMBER94][TDDFT][Aqueous solution][Bonding][Excitation]
- J. Briere and M. Cote, J. Phys. Chem. B, 108, 3123(2004)[ABINIT][TDDFT][Structural][Optical][Conjugated polymer]
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- P. Broqvist, H. Grönbeck, E. Fridell and I. Panas, J. Phys. Chem. B, 108, 3523(2004)[Experiment][Theory][CPMD][Characterization][Adsorbed]
- D. R. Alfonso, K. Karapetian, D. C. Sorescu and K. D. Jordan, J. Phys. Chem. B, 108, 3431(2004)[VASP][Characterization][Cluster][Organic molecular host]
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- C. Sagui, P. Pomorski, T. A. Darden and C. Roland, J. Chem. Phys., Vol. 120, No. 9, 4530(2004)[CPMD][Electrostatic multipole][Wannier function][Large-scale]
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- M. Bertolus, F. Finocchi and P. Millie, J. Chem. Phys., Vol. 120, No. 9, 4333(2004)[Bonding][Small cluster][Exploration][PES]
- R. Di Felice and A. Selloni, J. Chem. Phys., Vol. 120, No. 10, 4906(2004)[Adsorption mode]
- A. Hellman, B. Razaznejad and B. I. Lundqvist, J. Chem. Phys., Vol. 120, No. 10, 4593(2004)[DACAPO][PES][Excited state][Extended system]
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- B. Hinnemann and J. K. Norskov, Phys. Chem. Chem. Phys., 6, 843(2004)[DACAPO][Cofactor][Possbile mechanism]
- H. Cheng and A. C. Cooper, J. Mater. Chem., 14, 715(2004)[CASTEP][Cross-linked][Nanotube][Doped]
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- A. K. Singh, V. Kumar and Y. Kawazoe, J. Mater. Chem., 14, 555(2004)[Encapsulated nanotube]
- H. Overhof and U. Gerstmann, Phys. Rev. Lett., Vol. 92, No. 8, 087602(2004)[LMTO-ASA][Hyperfine][Superhyperfine][Shallow donor]
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- E. I. Isaev, et. al., Solid State Communications 129, 809(2004)[PWSCF][Phonon]
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- F. Tournus, et. al., Phys. Rev. B69, 035208(2004)[Experiment][Theory][PWSCF][Guest displacement]
- S. Limpijumnong and C. G. Van de Walle, Phys. Rev. B69, 035207(2004)[Diffusivity][Native defect]
- X. Jiang and W. R. L. Lambrecht, Phys. Rev. B69, 035201(2004)[LMTO-ASA][Ordered vacancy defect]
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- M. Launay, F. Boucher and P. Moreau, Phys. Rev. B69, 035101(2004)[Experiment][Theory][WIEN2k][Characteristic peak][Low-energy loss spectra]
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- Ph. Kurz, et. al., Phys. Rev. B69, 024415(2004)[FLAPW][Noncollinear magnet]
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- M. Usuda, M. Takahashi and J. Igarashi, Phys. Rev. B69, 014408(2004)[FLAPW][Magnetic resonant][X-ray scattering spectra]
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- R. Astala and S. M. Auerbach, J. AM. CHEM. SOC. 126, 1843(2003)[VASP][Substituted]
- W. Zhang, H. Zhao and L. Wang, J. Phys. Chem, B, 108, 2140(2004)[VASP][Simple cubic][Cluster]
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- U. Zimmerli, M. Parrinello and P. Koumoutsakos, J. Chem. Phys., Vol. 120, No. 6, 2693(2003)[CPMD][Dispersion correction][Interaction]
- A. S. Barnard, S. P. Russo and I. K. Snook, Philosophical Magazine, Vol. 84, No. 9, 899(2004)[VASP][Nanowire][Affected by dimension]
- A. Hung, I. Yarovsky and S. P. Russo, Philosophical Magazine Letters, Vol. 84, No. 3, 175(2004)[VASP][Adsorption][Surface]
- Q. Ge and M. Neurock, J. AM. CHEM. SOC, 126, 1551(2004)[VASP][Adsorption][Dissociation][Surface]
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- M. Umekawa, N. Hamada, A. Kodama and Y. Moritomo, Journal of the Physical Society of Japan, Vol. 73, No. 2, 430(2004)[FLAPW][Ground state]
- M. Yamaguchi, M. Shiga and H. Kaburaki, Journal of the Physical Society of Japan, Vol. 73, No. 2, 441(2004)[WIEN2k][Segregation energy][Embrittling potency][Tilt grain boundary]
- S. Fujii, S. Ishida and S. Asano, Journal of the Physical Society of Japan, Vol. 73, No. 2, 459(2004)[LMTO][Antiferromagnetism][Atomic disorder]
- S. Chabaud, et. al., Journal of Physics and Chemistry of Solids 65, 241(2004)[Electronic density distortion][Intercalation]
- M. Maruyama, et. al., Journal of Physics and Chemistry of Solids 65, 119(2004)[TAPP][Magnetic][Nanographite][Zigzag edge]
- A. Bilic, J. R. Reimers, W. A. Hofer and N. S. Hush, Chemical Physics Letters 385, 341(2004)[VASP][Adsorption][Surface][Revisited][Inter- versus intra-row attachment]
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