Simple List of New Papers of Band Calculations(2005) [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][2004][2003][2002][2001][2000][1999][1997-1998]
- M. C. Qian, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 027211(2006)[Half-metallic][Digital ferromagnetic heterostructure][Composed][Doped][Layer]
- R. L. Barnett, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 026406(2006)[WIEN2k][Coexistence][Gapless excitation][Comensurate CDW]
- Y. Zhang, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 026405(2006)[PWPP][FLAPW][PAW][Novel approach][Tuning][Organic-inorganic hybrid semiconductor]
- B. Arnaud, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 026402(2006)[PAW][GW][BSE][Huge excitonic effects][Layered hexagonal]
- P. H. Hahn, W. G. Schmidt and F. Bechstedt, Phys. Rev. B72, 245425(2005)[Real-space][VASP-PAW][Molecular electronic excitation][Solid-state approach]
- C. Zhi, et. al., Phys. Rev. B72, 245419(2005)[Experiment][Theory][Cone-shaped nanostructure]
- L. Tien, et. al., Phys. Rev. B72, 245417(2005)[CASTEP][Band-gap modification][Defective][Nanotube][Transverse electric field]
- P. Lazic, et. al., Phys. Rev. B72, 245407(2005)[DACAPO][Van der Waals interaction][Adsorption][Surface]
- P.-L. Liu, et. al., Phys. Rev. B72, 245335(2005)[VASP-PAW][Heteroepitaxy][Surface]
- X. Peng, P. Krüger and J. Pollmann, Phys. Rev. B72, 245320(2005)[Metallization][Surface][Induced][Adsorption]
- L. F. J. Piper, et. al., Phys. Rev. B72, 245319(2005)[Experiment][Theory][VASP][GW][Valence-band][XPS]
- C. S. Cucinotta, et. al., Phys. Rev. B72, 245310(2005)[ESPRESSO][Tailoring]
- A. Stroppa and M. Peressi, Phys. Rev. B72, 245304(2005)[PWSCF][Heterostructure][Defected interface][Structural][Thermodynamic]
- B. Sahli and W. Fichtner, Phys. Rev. B72, 245210(2005)[VASP][Self-interstitial diffusion]
- S. P. Lepkowski, J. A. Majewski and G. Jurczak, Phys. Rev. B72, 245201(2005)[VASP][Nonlinear elasticity]
- F. Bechstedt, et. al., Phys. Rev. B72, 245114(2005)[VASP-PAW][Quasiparticle band][Optical spectra][Highly ionic crystal]
- T. Oguchi, Phys. Rev. B72, 245105(2005)[FLAPW][Fermi surface]
- S. Lebegue, et. al., Phys. Rev. B72, 245102(2005)[SIC-LSD][Spectroscopic]
- M. Magnuson, et. al., Phys. Rev. B72, 245101(2005)[Experiment][Theory][WIEN2k][FP-LMTO][BCOOP][Soft XES]
- R. Stadler, K. S. Thygesen and K. W. Jacobsen, Phys. Rev. B72, 241401(R)(2005)[DACAPO][Force][Conductance][Single-molecule][Junction]
- K. Nakatsuji, et. al., Phys. Rev. B72, 241308(2005)[Experiment][Theory][Clean][Surface][Near Fermi energy]
- Y. A. Du, et. al., Phys. Rev. B72, 241306(R)(2005)[TBMD][VASP][CI-NEB][Fast diffusion mechanism][Tri-interstitial defect]
- J. C. Idrobo, et. al., Phys. Rev. B72, 241301(R)(2005)[PAW][Energetics][Surface]
- H. Gabasch, et. al., Surface Science 600, 205(2006)[Experiment][Theory][VASP-PAW][Growth][Decay][Pressure-dependent kinetics][Structural aspect]
- R. T. Vang, et. al., Surface Science 600, 66(2006)[Experiment][Theory][DACAPO][Dissociation][Flat][Stepped][STM]
- W. F. Zhang, J. Tang and J. Ye, Chemical Physics Letters 418, 174(2006)[Experiment][Theory][CASTEP][Photoluminescence][Photocatalyic][Perovskite]
- A. V. Krasheninnikov, et. al., Chemical Physics Letters 418, 132(2006)[VASP-PAW][DFTB][Bending the rules][Contrasting vacancy energetics][Migration][Nanotube]
- J. Lee, et. al., Chemical Physics Letters 418, 90(2006)[VASP-PAW][Direct observation][Molecularly-aligned][Molecule][Second physisorbed][Surface]
- T. M. Korter, et. al., Chemical Physics Letters 418, 65(2006)[Gaussian03][CHARMM][CPMD][Terahertz spectroscopy][Solid]
- M. M. Islam, T. Bredow and C. Minot, Chemical Physics Letters 418, 565(2006)[CRYSTAL03][VASP-PAW][Trigonal][High and low space-group symmetry]
- K. C. Lau, et. al., Chemical Physics Letters 418, 549(2006)[VASP][Stability][Sheet][Nanotube][Elemental]
- D. Loffreda, et. al., J. AM. CHEM. SOC, 128, 1316(2006)[VASP][Chemo-regioselectivity][Heterogeneous catalysis][Competitive route]
- P. Vidossich and P. Carloni, J. Phys. Chem. B, 110, 1437(2006)[CPMD][Binding][Inhibitor]
- L. Chen, D. S. Sholl and J. K. Johnson, J. Phys. Chem. B, 110, 1344(2006)[VASP-PAW][Adsorption][Dissociation][Surface]
- A. Travert, et. al., J. Phys. Chem. B, 110, 1261(2006)[Experiment][Theory][VASP][Adsorption][Catalysis][IR]
- M. H. Matus, J. Garza and M. Galvan, J. Phys. Chem. B, 110, 1172(2006)[Gaussian98][NWChem][DFT++][MNDO][Effect of double bonds][Conducting][Polymer]
- A. J. Du, et. al., J. Phys. Chem. B, 110, 1814(2006)[VASP-PAW][Catalytic effect][Subsurface][Chemisorption]
- M. C. Valero, P. Raybaud and P. Sautet, J. Phys. Chem. B, 110, 1759(2006)[VASP-PAW][Surface][Stability][Diffusion]
- O. Skoplyak, M. A. Barteau and J. G. Chen, J. Phys. Chem. B, 110, 1686(2006)[Experiment][Theory][DACAPO][Reforming][Production][Correlating reactivity][Surface][d-band center]
- P. Palacios, et. al., J. Chem. Phys., Vol. 124, No. 1, 014711(2006)[CASTEP][Energeticsof formation][Intermediate][Band material]
- C. Kim and S. P. Kelty, J. Chem. Phys., Vol. 123, No. 24, 244705(2005)[Experiment][Theory][CASTEP][CAESAR][Near-edge][
- R. L. Hayes and E. A. Carter, J. Chem. Phys., Vol. 123, No. 24, 244704(2005)[VASP][Atomic origin][Hysteresis][Cyclic loading][Bond rearrangemnet][Crack surface]
- J. R. Hahn, H. Jeong and S. Jeong, J. Chem. Phys., Vol. 123, No. 24, 244702(2005)[Experiment][Theory][VASP][Adsorption][Surface][STM]
- U. Rücker, H. Gollisch and R. Feder, Phys. Rev. B72, 214424(2005)[WIEN2k][LEED][Electron-induced two-electron emission][Ultrathin magnetic film]
- S. Dennler and J. Hafner, Phys. Rev. B72, 214413(2005)[VASP-PAW][Ultrathin magnetic][Film][Surface][Magnetism]
- S. Dennler and J. Hafner, Phys. Rev. B72, 214414(2005)[VASP-PAW][Ultrathin magnetic][Film][Surface][Diffusion]
- R. Y. Umetsu, et. al., Phys. Rev. B72, 214412(2005)[Experiment][Theory][LMTO-ASA-CPA][Half-metallic][Heusler alloy]
- P. J. T. Joseph and P. P. Singh, Phys. Rev. B72, 214206(2005)[KKR-ASA-CPA][Disorder][Structural][Magnetic][Alloy]
- C. J. Fennie and K. M. Rabe, Phys. Rev. B72, 214123(2005)[VASP-PAW][LSDA+U][Polar phonon][Intrinsic dielectric response][Ferromagnetic insulating spinel]
- L. Kim, et. al., Phys. Rev. B72, 214121(2005)[PWSCF][Structural transition][Dielectric response][Epitaxially strained][Superlattice]
- W. Yu, J. Zhao and C. Jin, Phys. Rev. B72, 214116(2005)[PWSCF][Simultaneous softening][Phonon][T2 line][Pressure]
- F. J. Ribeiro, et. al., Phys. Rev. B72, 214109(2005)[Structural][Hybrid][Structure]
- F. Zahariev, et. al., Phys. Rev. B72, 214108(2005)[SIESTA][VASP-PAW][Layered single-bonded nonmolecular phase]
- P. Baettig, C. Ederer and N. A. Spaldin, Phys. Rev. B72, 214105(2005)[VASP-PAW][Multiferroic][Polarization][Magnetic ordering temperature]
- C. Bercegeay and S. Bernard, Phys. Rev. B72, 214101(2005)[ABINIT][VASP-PAW][EOS][Elastic]
- L.-L. Wang, P. J. Hirschfeld and H.-P. Cheng, Phys. Rev. B72, 224516(2005)[VASP][Impurity effect]
- M. Giantomassi, L. Baeri and G. B. Bachelet, Phys. Rev. B72, 224512(2005)[ABINIT][PWSCF][Phonon][Ternary alloy][Composition]
- S. Lounis, et. al., Phys. Rev. B72, 224437(2005)[Noncollinear KKR][3d nanostructure][Surface]
- T. Oda and A. Hosokawa, Phys. Rev. B72, 224428(2005)[Fully relativistic two-component-spinor][SOI][UPS][PW]
- H. Meskine and S. Satpathy, Phys. Rev. B72, 224423(2005)[TB-LMTO-ASA][Magnetism]
- B. Kolb and G. L. W. Hart, Phys. Rev. B72, 224207(2005)[VASP][TB-LMTO-ASA47][Nonmetal ordering][Effect of finite temperature]
- Yu. Yu. Tsiovkin, et. al., Phys. Rev. B72, 224204(2005)[CAP][TB-LMTO-ASA][Anomalous concentration dependence][Residual electrical resistivity][Alloy]
- M. Walker, C. A. Morrison and D. R. Allan, Phys. Rev. B72, 224106(2005)[Experiment][Theoy][VASP][Acid][High pressure]
- J. Maillet, E. Bourasseau and V. Recoules, Phys. Rev. B72, 224103(2005)[VASP-PAW][Liquid][Pressure]
- X. Wang, et. al., Phys. Rev. B72, 224102(2005)[VASP-PAW][Pressure][Structural][Raman mode]
- G. K. H. Madsen and G. Santi, Phys. Rev. B72, 220301(R)(2005)[WIEN2k][Anharmonic lattice dynamics]
- G. U. von Oertzen, et. al., Phys. Rev. B72, 235427(2005)[Experiment][Theory][CASTEP][CRYSTAL03][XPS][Surface][Implication][Reactivity]
- S. K. Kwon, et. al., Phys. Rev. B72, 235423(2005)[VASP-PAW][EMTO][Surface energy][Stress release][Layer relaxation]
- V. M. Trontl, et. al., Phys. Rev. B72, 235418(2005)[Experiment][Theory][DACAPO][Structural][Subnanometer thick][Film][Surface]
- C. Rajesh, et. al., Phys. Rev. B72, 235411(2005)[VASP-PAW][Gaussian98][Isomer][Small][Cluster][Geometric]
- Y. Yan and M. M. Al-Jassim, Phys. Rev. B72, 235406(2005)[VASP][Energetics][Adsorbed][Surface]
- A. A. Knizhnik, et. al., Phys. Rev. B72, 235329(2005)[SIESTA][ABINIT][PWSCF][Electrical][Interface]
- J. Lee and J. Cho, Phys. Rev. B72, 235317(2005)[Conversion][Binding state][Surface]
- A. Herwadkar and W. R. L. Lambrecht, Phys. Rev. B72, 235207(2005)[FP-LMTO][LMTO-ASA][Doped][Dilute ferromagnetic semiconductor][Local exchange coupling]
- A. Satta, et. al., Phys. Rev. B72, 235206(2005)[PWSCF][Complex][Rutherford backscattering channeling spectra][Heavily][Doped][Crystalline]
- F. M. Hossain, D. P. Riley and G. E. Murch, Phys. Rev. B72, 235101(2005)[CASTEP][Bonding characteristics]
- S. Guerini, et. al., Phys. Rev. B72, 233401(2005)[SIESTA][Adsorbed][Single-walled][Nanotube]
- Y. U. Nazarov, C. S. Kim and Y. Takada, Phys. Rev. B72, 233205(2005)[Spin polarization][Light atoms in Jellium]
- Ji Feng, et. al., Phys. Rev. Lett., Vol. 96, No. 1, 017006(2006)[VASP][CASTEP][PAW][Potential superconductivity][High pressure]
- F. D. Novaes, et. al., Phys. Rev. Lett., Vol. 96, No. 1, 016104(2006)[SIESTA][Clamp][Nanowire]
- Y. Kim, et. al., Phys. Rev. Lett., Vol. 96, No. 1, 016102(2006)[VASP][PARTEC][CASINO][Nondissociative adsorption][Molecule][Light-element-doped]
- V. Caciuc, et. al., Phys. Rev. Lett., Vol. 96, No. 1, 016101(2006)[PWSCF][Atomic-scale sharpening][Tip][Noncontact AFM]
- Y. Zhang, et. al., Journal of Solid State Chemistry 179, 186(2006)[Experiment][Theory][CASTEP][Chemical bond]
- M. Nolan, S. C. Parker and G. W. Watson, Phys. Chem. Chem. Phys., 8, 216(2006)[VASP-PAW][Catalysed conversion]
- H. Kabbour, et. al., Inorg. Chem. 45, 917(2006)[Experiment][Theory][VASP-PAW][WIEN2k][Design][New family][Inorganic][2D building block]
- S. Cordier, et. al., Inorg. Chem. 45, 883(2006)[Experiment][Theory][LMTO][COHP][Synthesis][Octahedral][Cluster][Structural correlation][Chevrel phase]
- T. Björling, D. Noreus and U. Häussermann, J. AM. CHEM. SOC., 128, 817(2006)[Experiment][Theory][VASP-PAW][Polyanionic][Polar intermetallic]
- C. Bichara, M. Johnson and J. Y. Raty, Phys. Rev. Lett., Vol. 95, No. 26, 267801(2005)[VASP-PAW][Temperature-induced density anomaly][Liquid][p versus sp3 bonding]
- I. V. Solovyev, Phys. Rev. Lett., Vol. 95, No. 26, 267205(2005)[LMTO][RPA][Orbital polarization][Itinerant magnet]
- H. Hong, et. al., Phys. Rev. B72, 205435(2005)[PWSCF][Tubular][Metallic conduction]
- J. Nakamura, T. Nitta and A. Natori, Phys. Rev. B72, 205429(2005)[Magnetic][Ribbon]
- S. Hong, et. al., Phys. Rev. B72, 205424(2005)[Mixed-basis][Dispersion of phonons][Unreconstructed][Reconstructed][Surface]
- D. Pillay and G. S. Hwang, Phys. Rev. B72, 205422(2005)[VASP][Growth][Small][Particle][Surface]
- S. C. Jung and M. Ho Kang, Phys. Rev. B72, 205419(2005)[VASP][Surface relaxation]
- Y. Ma, et. al., Phys. Rev. B72, 205416(2005)[VASP-PAW][Nanotube][Magnetism][Mobility]
- R. Shaltaf, E. Mete and S. Ellialtioglu, Phys. Rev. B72, 205415(2005)[ABINIT][Adsorption][Surface]
- B. C. Han, et. al., Phys. Rev. B72, 205409(2005)[VASP-PAW][Surface segregation][Ordering][Alloy surface][Pressure of adsorbates]
- Z. X. Dai, et. al., Phys. Rev. B72, 205408(2005)[TranSIESTA-C][Contact geometry][Transport][Cluster]
- P. Casek, F. Finocchi and C. Noguera, Phys. Rev. B72, 205308(2005)[ABINIT][Deficient][Interface]
- L. Lin, et. al., Phys. Rev. B72, 205206(2005)[VASP][Diffusion][Charged defect][Strained]
- K. Hummer and C. Ambrosch-Draxl, Phys. Rev. B72, 205205(2005)[WIEN2k]
- D. Yu, et. al., Phys. Rev. B72, 205204(2005)[VASP][Diffusion][Excess atoms]
- S. Granville, et. al., Phys. Rev. B72, 205127(2005)[Experiment][Theory][LMTO-ASA][Optical conductivity][X-ray absorption and emission][Film]
- B. Sadigh and W. G. Wolfer, Phys. Rev. B72, 205122(2005)[VASP][Stabilization]
- L. Petit, et. al., Phys. Rev. B72, 205118(2005)[LMTO-ASA][SIC]
- V. P. Zakaznova-Herzog, et. al., Phys. Rev. B72, 205113(2005)[Experiment][Theory][SIESTA][High-resolution valence-band XPS][Nonconductor]
- E. Betranhandy and S. F. Matar, Phys. Rev. B72, 205108(2005)[VASP][ASW-ASA]
- J. Furthmüller, et. al., Phys. Rev. B72, 205106(2005)[VASP-PAW][SIC][GW][Optical spectra][Polymorph][Quasiparticle][Excitonic]
- A. R. Akbarzadeh, et. al., Phys. Rev. B72, 205104(2005)[Experiment][Theory][ABINIT][Low-temperature]
- A. Hellman, Phys. Rev. B72, 201403(R)(2005)[DACAPO][Nonadiabaticity][Initial][Surface]
- M. J. McGrath, et. al., J. Phys. Chem. A, 110, 640(2006)[CP2K][MC][Fluid-phase equilibria]
- F. Tielens, et. al., J. Phys. Chem. B, 110, 988(2006)[VASP-PAW][Structural][Bulk][Spinel]
- M. J. S. Spencer, I. K. Snook and I. Yarovsky, J. Phys. Chem. B, 110, 956(2006)[VASP][Arrangement][1/3 monolayer coverage]
- R. A. Sidik and A. B. Anderson, J. Phys. Chem. B, 110, 936(2006)[VASP][Catalyst][Electroreduction][Quantum chemistry prediction]
- T. J. Frankcombe and O. M. Lovvik, J. Phys. Chem. B, 110, 622(2006)[ADF-BAND][DACAPO][VASP-PAW][Surface energy]
- C. O. Arean, et. al., J. Phys. Chem. B, 110, 395(2006)[Experiment][Theory][VASP-PAW][FTIR][Adsorption]
- A. Kokalj, et. al., J. Phys. Chem. B, 110, 367(2006)[PWSCF][Weakly pi-bonded][Covered]
- G. Wang, et. al., J. Phys. Chem. B, 110, 9(2006)[Formate synthesis insensitive][Surface]
- G. Grochola, S. P. Russo and I. K. Snook, J. Chem. Phys., Vol. 123, No. 20, 204719(2005)[VASP][EAM][Force matching method][Fitting]
- S. Stolbov and T. S. Rahman, J. Chem. Phys., Vol. 123, No. 20, 204716(2005)[Some factors controling][Surface]
- M. Sternik and K. Parlinski, J. Chem. Phys., Vol. 123, No. 20, 204708(2005)[VASP][Free-energy][Soft mode]
- X. Tong, et. al., J. Chem. Phys., Vol. 123, No. 20, 204701(2005)[Experiment][Theory][VASP][Pinning mass-selected][Cluster][Surface][Deposition][High kinetic energy]
- V. Shpakov, et. al., Phys. Rev. B72, 195427(2005)[CPMD][Surface phonon]
- X. Yang and J. Ni, Phys. Rev. B72, 195426(2005)[VASP][Single-walled][Nanotube]
- F. Matusi, et. al., Phys. Rev. B72, 195417(2005)[Experiment][Theory][WIEN2k][Atomic-orbital analysis][Fermi surface][2D photoelectron spectroscopy]
- S. A. Harrison, et. al., Phys. Rev. B72, 195414(2005)[VASP][Dynamics][Complex][Crystalline]
- V. K. Lazarov, et. al., Phys. Rev. B72, 195401(2005)[Experiment][Theory][flair][Polar][Interface]
- K. C. Huang, T. Wang and J. D. Joannopoulos, Phys. Rev. B72, 195314(2005)[DFT++][Nanoscale][Melting][Surface]
- H. Kim and J. Cho, Phys. Rev. B72, 195305(2005)[Two reaction pathway][Acid][Surface]
- A. Höglund, C. W. M. Castleton and S. Mirbt, Phys. Rev. B72, 195213(2005)[VASP][Relative concentration][Negative defect]
- L. Bergqvist, et. al., Phys. Rev. B72, 195210(2005)[TB-LMTO][CPA][VCA][LDA+U][Magnetic][Disorder][Diluted magnetic semiconductor]
- S. A. Centoni, et. al., Phys. Rev. B72, 195206(2005)[VASP][Intrinsic defect formation volume]
- A. M. Teweldeberhan and S. Fahy, Phys. Rev. B72, 195203(2005)[VASP][Calculated pressure dependence][Localized vibrational mode]
- M. D. Johannes and W. E. Pickett, Phys. Rev. B72, 195116(2005)[WIEN2k][LDA+U][Magnetic coupling][Nonmagnetic ion]
- C. Battaglia, et. al., Phys. Rev. B72, 195114(2005)[Experiment][Theory][WIEN2k][ABINIT][Fermi-surface-induced lattice distortion]
- J. B. MacNaughton, et. al., Phys. Rev. B72, 195113(2005)[Experiment][Theory][WIEN2k][Single crystal][Film]
- D. L. V. K. Prasad, et. al., Phys. Rev. B72, 195102(2005)[CASTEP][Bonding][Cluster fragment]
- N. V. Skorodumova, et. al., Phys. Rev. B72, 193413(2005)[VASP-PAW][Length dependence][Structural][Monoatomic][Wire]
- S. Jeong, Ji Y. Lee and M. H. Kang, Phys. Rev. B72, 193309(2005)[Surface]
- T. L. McDonell, et. al., Phys. Rev. B72, 193307(2005)[VASP][Molecular dissociation][Surface]
- J. E. Lowther and I. J. Sigalas, Diamond and Related Materials 15, 67(2006)[VASP-PAW][Influence][Substitutional effect][Relative stability][Cohesive]
- L. Wang, et. al., J. AM. CHEM. SOC., 128, 131(2006)[Experiment][Theory][VASP-PAW][Bulklike][Bond length disorder][Cluster]
- H. L. Yu, et. al., Chemical Physics Letters 417, 272(2006)[CASTEP][Lattice dynamics][Single-bonded]
- H. Y. Xiao, et. al., Chemical Physics Letters 417, 6(2006)[VASP][Adsorption][Surface]
- B. L. Bhargava and S. Balasubramanian, Chemical Physics Letters 417, 486(2006)[CPMD][Intermolecular][Dynamics][Ionic liquid]
- M. Takahashi and J. Igarashi, Journal of the Physical Society of Japan, Vol. 75, No. 1, 013701(2006)[L-edge X-ray resonant scattering][SDW]
- S. Ishibashi, et. al., Journal of the Physical Society of Japan, Vol. 75, No. 1, 015005(2006)[QMAS(PAW)][Fermi surface]
- O. Dieguez, et. al., Solid State Communications 137, 129(2006)[SIESTA][Monolayer][Surface]
- S. K. Bose, T. Kato and O. Jepsen, Phys. Rev. B72, 184509(2005)[FP-LMTO][Superconductivity][Pressure]
- S. Wurmehl, et. al., Phys. Rev. B72, 184434(2005)[Akai-KKR-CPA][ASA][WIEN2k][Geometric][Magnetic][Curie temperature][Magnetic moment]
- L. A. Errico, M. Renteria and M. Weissmann, Phys. Rev. B72, 184425(2005)[SIESTA][Magnetism][Doped]
- E. Sasioglu, et. al., Phys. Rev. B72, 184415(2005)[ASW-ASA][Exchange interaction][Temperature dependence][Magnetization][Half-mettalic][Heusler alloy]
- S. R. Barman, S. Banik and A. Chakrabarti, Phys. Rev. B72, 184410(2005)[WIEN97][Structural]
- C. Jiang, D. J. Sordelet and B. Gleeson, Phys. Rev. B72, 184203(2005)[VASP-PAW][Phase stability][Psudobinary][Alloy]
- L. Li, S. Reich and J. Robertson, Phys. Rev. B72, 184109(2005)[CASTEP][SIESTA][Defect energy]
- K. Wang, et. al., Phys. Rev. B72, 184105(2005)[CASTEP][Interstitial]
- S. Xiang, et. al., Phys. Rev. B72, 184102(2005)[FP-LMTO][Thermal EOS]
- H. Lind, S. Lidin and U. Häussermann, Phys. Rev. B72, 184101(2005)[VASP][Bonding][Stack]
- G. Sheet, et. al., Phys. Rev. B72, 180407(R)(2005)[FPLO][High spin polarization][Ferromagnetic]
- K.-W. Lee and W. E. Pickett, Phys. Rev. B72, 174505(2005)[FPLO][Crystal symmetry][Electron-phonon coupling][Superconducting]
- H. Lee, et. al., Phys. Rev. B72, 174431(2005)[PWSCF][Magnetic ordering][Fragment][Magnetic tail interaction][Edge-localized state]
- E. S. Zijlstra, et. al., Phys. Rev. B72, 174206(2005)[ABINIT][WIEN2k][Icosahedral][Quasicrystal][Structural model][EFG][Negative valence]
- K. Yuge, et. al., Phys. Rev. B72, 174201(2005)[VASP-PAW][Lattice vibration][Nucleation free energy][Alloy]
- D. Errandonea, et. al., Phys. Rev. B72, 174106(2005)[Experiment][Theory][VASP][High pressure][Structural]
- Y. Ma, et. al., Phys. Rev. B72, 174103(2005)[PWPP][WIEN2k][High pressure]
- S. Sun and Y. Dong, Phys. Rev. B72, 174101(2005)[WIEN2k][Phase transition][High pressure]
- I. I. Mazin and S. L. Molodtsov, Phys. Rev. B72, 172504(2005)[WIEN2k][LMTO][LDA+U][Phonon][ARPES]
- H. Wang, et. al., Phys. Rev. B72, 172502(2005)[FP-LMTO][Structural][Elastic][High pressure]
- S. L. Palacios, et. al., Phys. Rev. B72, 172401(2005)[WIEN2k][High-temperature anti-Invar behavior][Solid solution][Ferromagnetic phase]
- J. E. Lowther, Phys. Rev. B72, 172105(2005)[Compressibility][Highly coordinated]
- Y. S. Meng, et. al., Phys. Rev. B72, 172103(2005)[PAW][GGA+U][Charge ordering]
- Z. Nabi, et. al., Phys. Rev. B72, 172102(2005)[EMTO][Elastic][Pressure]
- O. S. Oleneva, et. al., Inorg. Chem. 44, 9622(2005)[TB-LMTO-ASA][Reduction][Host cationic framework charge][Isoelectronic substitution][Synthesis]
- J. Yang, et. al., J. AM. CHEM. SOC., 127, 18274(2005)[Experiment][Theory][VASP][Location][Acid strength][Mobility][Solid-state NMR spectroscopy]
- S. G. Abuabara, L. G. C. Rego and V. S. Batista, J. AM. CHEM. SOC., 127, 18234(2005)[VASP][Thermal fluctuation][Interfacial electron transfer][Functionalized][Semiconductor]
- C. Ederer and N. A. Spaldin, Phys. Rev. Lett., Vol. 95, No. 25, 257601(2005)[VASP][Epitaxial strain][Spontaneous polarization][Thin film][Ferroelectric]
- J. Chen, et. al., Phys. Rev. Lett., Vol. 95, No. 25, 256103(2005)[VASP][Complex nonlinear deformation][Nanometer intergranular][Glassy film]
- J. G. Wang, et. al., Phys. Rev. Lett., Vol. 95, No. 25, 256102(2005)[DACAPO][CLS][1D][Step][Formation][Reaction]
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- J. d'. de Lacaillerie, et. al., J. Phys. Chem. B, 109, 14033(2005)[Experiment][Theory][WIEN2k][Magic angle spinning NMR][High field][Structural analysis][Quadrupole interaction]
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- L. Tsetseris and O. Jepsen, Phys. Rev. B71, 195115(2005)[RNMTO]
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- T. Umeda, et. al., Phys. Rev. B71, 193202(2005)[Experiment][Theory][CP-PAW][LCAO][EPR][Negatively charged][Vacancy]
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- V. V. Mazurenko and V. I. Anisimov, Phys. Rev. B71, 184434(2005)[LMTO][LDA+U][Weak ferromagnetism][Antiferromagnet]
- P. Novak and J. Rusz, Phys. Rev. B71, 184433(2005)[WIEN2k][LDA(GGA)+U][Exchange interaction]
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- X. Ke, A. Kuwabara and I. Tanaka, Phys. Rev. B71, 184107(2005)[VASP][Predicted]
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- S. Ke, H. U. Baranger and W. Yang, J. Chem. Phys., Vol. 122, No. 7, 074704(2005)[SIESTA][Contact atomic structure][Electron transport]
- S. Tuskamoto and T. Nakayama, J. Chem. Phys., Vol. 122, No. 7, 074702(2005)[Real space][Mechanism][Electron transport][Tube]
- P. Chelli, et. al., J. Chem. Phys., Vol. 122, No. 7, 074504(2005)[CPE][CPMD][Polarization response][Polarizable force field][Charge transfer]
- H. Kim, W. Kim, G. Lee and J. Koo, Phys. Rev. Lett., Vol. 94, No. 7, 076102(2005)[Experiment][Theory][VASP][2D][Incorporation][Surface]
- H. Guesmi, et. al., Phys. Rev. Lett., Vol. 94, No. 7, 076101(2005)[Experiment][Theory][Wien97][Hidden phase transition][Langmuir-like isotherm]
- L. Kim, J. Kim, D. Jung and J. Lee, Thin Solid Films 475, 97(2005)[VASP-PAW][Strain effect][Dielectric]
- J. Yi and J. Bernholc, Chemical Physics Letters 403, 359(2005)[Real space][Structural transition]
- J. Köhler, J. Chang and M. Whangbo, J. AM. CHEM. SOC. 127, 2277(2005)[Experiment][Theory][TB-LMTO-ASA47][Bonding][Encapsulated][Isolated octahedral cluster cation][Synthesis][Highly positive][Complex][Low-valent]
- H. S. Kang, J. Phys. Chem. A, 109, 1458(2005)[VASP-PAW][Sandwich complex]
- B. Hinnemann, J. K. Norskov and H. Topsoe, J. Phys. Chem. B, 109, 2245(2005)[DACAPO][Chemical difference][Catalyst]
- L. D. Kieken, M. Neurock and D. Mei, J. Phys. Chem. B, 109, 2234(2005)[VASP][Screening][KMC][Surface][Steady-state decomposition][Excess]
- X. Rozanska, L. A. M. M. Barbosa and R. A. van Santen, J. Phys. Chem. B, 109, 2203(2005)[VASP][Formation][Catalyzed]
- R. Alcala, et. al., J. Phys. Chem. B, 109, 2074(2005)[Experiment][Theory][DACAPO][Conversion][Acid][Catalyst]
- H. Li, S. D. Mahanti and T. J. Pinnavaia, J. Phys. Chem. B, 109, 2679(2005)[VASP-PAW][Modeling][Local structure][Energetics][Nanocluster][Hydrothermally stable][Mesostructure]
- M. Sternik and K. Parlinski, J. Chem. Phys., Vol. 122, No. 6, 064707(2005)[VASP][Lattice vibration]
- 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]
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[2008-][2007][2006][2004][2003][2002][2001][2000][1999][1997-1998][To Guide][Top]