Simple List of New Papers of Band Calculations [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-][2006][2005][2004][2003][2002][2001][2000][1999][1997-1998]
- J. Rossmeisl and W. G. Bessler, Solid State Ionics 178, 1694(2008)[ASE][Catalytic activity][Anode]
- M. E. Björketun, et. al., Solid State Ionics 178, 1642(2008)[VASP][Defect][Pure][Doped]
- S. Chretien and H. Metiu, J. Chem. Phys., Vol. 127, No. 24, 244708(2007)[VASP][Interaction][Small][Cluster][Adsorption][Partially reduced surface]
- C. W. M. Castleton, J. Kullgren and K. Hermansson, J. Chem. Phys., Vol. 127, No. 24, 244704(2007)[VASP-PAW][Tuning LDA+U][Electron localization][Vacancy]
- V. Bellini, L. Di Giustino and F. Manghi, Phys. Rev. B76, 214432(2007)[WIEN2k][GGA+U][Interface][Structural][Magnetic]
- S. Abdelouahed and M. Alouani, Phys. Rev. B76, 214409(2007)[FLEUR][Structural phase transition][Hydrostatic pressure]
- M. M. G. Alemany, et. al., Phys. Rev. B76, 214203(2007)[PARSEC][Static][Dynamic][Liquid][Real-space PS]
- M. Fornari, A. Subedi and D. J. Singh, Phys. Rev. B76, 214118(2007)[WIEN2k][Quantum-ESPRESSO][Dynamics]
- N. Jiang, D. Su abd J. C. H. Spence, Phys. Rev. B76, 214117(2007)[WIEN2k][FEFF8][Coordination][Pre-edge peak][K-edge XANES]
- D. J. Singh, Phys. Rev. B76, 214115(2007)[LAPW][Antisite defects and traps]
- N. A. Romero and W. D. Mattson, Phys. Rev. B76, 214113(2007)[VASP-PAW][Shock Hugoniot]
- T. P. C. Klaver, P. Olsson and M. W. Finnis, Phys. Rev. B76, 214110(2007)[VASP-PAW][Interstitial][Alloy]
- M. Sieberer, et. al., Phys. Rev. B76, 214106(2007)[VASP-PAW][Cluster distortion][Tetrahedral cluster]
- M. I. Mendelev, et. al., Phys. Rev. B76, 214105(2007)[VASP][PWSCF][Interaction][Impurity][Point defect]
- Y. Xu, et. al., Phys. Rev. B76, 214103(2007)[Quantum-ESPRESSO][Lattice dynamics][Thermodynamic][Electron-phonon coupling]
- A. Peles and C. G. Van de Walle, Phys. Rev. B76, 214101(2007)[VASP-PAW][Charged defects and impurities][Kinetics][Storage]
- S. Barraza-Lopez, M. C. Avery and K. Park, Phys. Rev. B76, 224413(2007)[VASP-PAW][Single-molecule magnet][Monolayer][Surface]
- H. Wu, et. al., Phys. Rev. B76, 224301(2007)[Experiment][Theory][PWSCF][Neutron vibrational spectroscopy][Ternary][Lattice dynamics]
- A. Tilocca, Phys. Rev. B76, 224202(2007)[Quantum-ESPRESSO][Dynamics][Bioactive][Glass][Melt]
- Q. M. Hu, et. al., Phys. Rev. B76, 224201(2007)[EMTO-CPA][Alloy]
- J. Emmerlich, et. al., Phys. Rev. B76, 224111(2007)[VASP][TB-LMTO-ASA47][ICOHP][Systematic study][Pressure dependence]
- L. Tsetseris, et. al., Phys. Rev. B76, 224107(2007)[VASP-PAW][Interaction][Point defect]
- Z. Alahmed and H. Fu, Phys. Rev. B76, 224101(2007)[mixed-basis][Chemical potential][Vacancy formation energy]
- M. Ropo, et. al., Phys. Rev. B76, 220401(R)(2007)[EMTO][CPA][Theoreical evidence][Compositional threshold behavior][Surface]
- J. Li, et. al., Phys. Rev. B76, 235433(2007)[Quantum-ESPRESSO][Adsorption][Surface]
- M. Hortamani, P. Kratzer and M. Scheffler, Phys. Rev. B76, 235426(2007)[WIEN2k][Surface][Film formation versus island nucleation]
- P. Chandrachud, K. Joshi and D. G. Kanhere, Phys. Rev. B76, 235423(2007)[VASP][Thermodynamics][Doped][Cluster]
- W. S. Su, T. C. Leung and C. T. Chan, Phys. Rev. B76, 235413(2007)[Work function][Single-walled][Multiwalled][Nanotube]
- G. Teobaldi, et. al., Phys. Rev. B76, 235407(2007)[VASP-PAW][Including the probe tip][Inelastic STS][Surface]
- P. J. Feibelman, Phys. Rev. B76, 235405(2007)[VASP-PAW][Atomic arrangement][Impurity bonding][Interface]
- D. Nabok, et. al., Phys. Rev. B76, 235322(2007)[Experiment][Theory][PWSCF][Thin film][Grazing-incidence x-ray diffraction]
- X. Gong and A. Selloni, Phys. Rev. B76, 235307(2007)[PWSCF][Energetics][Stoichiometric][Surface]
- J. Akola and R. O. Jones, Phys. Rev. B76, 235201(2007)[CPMD][Structural phase transtion][Nanoscale][Crucial pattern][Phase-change]
- J. E. Nedvedeva, et. al., Phys. Rev. B76, 235115(2007)[FLAPW][sX-LDA][Screened-exchange]
- K. Kadas, et. al., Phys. Rev. B76, 235109(2007)[EMTO][Temperature-dependent elastic]
- F. Mittendorfer, et. al., Phys. Rev. B76, 233413(2007)[VASP-PAW][Morphology][Mesoscopic][Nanoparticle]
- C. L. Reis, J. L. Martins and J. M. Pacheco, Phys. Rev. B76, 233406(2007)[Stability analysis][Cage cluster]
- C. Baldacchini, et. al., Phys. Rev. B76, 245430(2007)[Experiment][Theory][PWSCF][Symmetry lowering][Molecular state][Interacting][Surface]
- N. Akman, et. al., Phys. Rev. B76, 245427(2007)[Confine state][Multiple quantum well][Nanowire superlattice]
- P. Kaghazchi and T. Jacob, Phys. Rev. B76, 245425(2007)[CASTEP][WIEN2k][Clean][Adsorbed][Surface]
- S. Murphy, et. al., Phys. Rev. B76, 245423(2007)[Experiment][Theory][CASTEP][Asymmetry effect][Atomically resolved STM image][Surface][Tip]
- P. Pulis, et. al., Phys. Rev. B76, 245410(2007)[VASP][OLCAO][Bonding][Charge distribution][X-ray absorption spectra][Surface]
- G. Lee, et. al., Phys. Rev. B76, 245409(2007)[VASP][Nanocluster][Surface]
- E. Durgun, et. al., Phys. Rev. B76, 245323(2007)[VASP][Doped][Nanowire]
- M. Ceriotti and M. Bernasconi, Phys. Rev. B76, 245309(2007)[PWSCF][NEB][CPMD][Diffusion][Desorption][Surface]
- Q. Liu, et. al., Phys. Rev. B76, 245210(2007)[VASP-PAW][Anomalous magnetic behavior][Dimer][Dilute magnetic semiconductor]
- P. Larson and S. Satpathy, Phys. Rev. B76, 245205(2007)[WIEN2k][Effect of vacancies][Ferromagnetism][Dilute magnetic semiconductor]
- J. E. Northrup, Phys. Rev. B76, 245202(2007)[Polymer organic semiconductor]
- S. Johnsen, et. al., Phys. Rev. B76, 245126(2007)[Experiment][Theory][WIEN2k][Transport]
- J. Zhu, et. al., Phys. Rev. B76, 245118(2007)[LMTO-ASA][LDA+DMFT][Spectral][Sensitivity of 5f occupancy]
- C. Lee, et. al., Phys. Rev. B76, 245110(2007)[Quantum-ESPRESSO][Dielectric][Polymorph]
- V. M. Silkin, et. al., Phys. Rev. B76, 245105(2007)[Influence][Absorption][Low-energy electronic collective excitation]
- H. Iddir, et. al., Phys. Rev. B76, 241404(R)(2007)[VASP-PAW][Order-disorder phase transition][Surface][Equilibrium][Pressure]
- P. Yang, et. al., Phys. Rev. B76, 241201(R)(2007)[MD][VASP-PAW][Intramolecular disorder][Intermolecular electronic interaction]
- J. C. Crowhurst, et. al., J. Mater. Res., Vol. 23, No. 1(2008)[Experiment][Theory][VASP-PAW][Synthesis][Characterization]
- K. Maiti, et. al., Phys. Rev. Lett., Vol. 99, No. 26, 266401(2007)[Experiment][Theory][WIEN2k][Revelation][Impurity][Conduction electron density][High resolution photoemission][Ferromagnetic]
- L. H. Yu, et. al., Journal of Physics and Chemistry of Solids 68, 2411(2007)[WIEN2k][Molecular-based antiferromagnet]
- L. Kalarasse, et. al., Journal of Physics and Chemistry of Solids 68, 2286(2007)[WIEN2k][Pressure effect][Optical][Filled tetrahedral semiconductor]
- V. An Dinh, K. Sato and H. Katayama-Yoshida, Journal of the Physical Society of Japan, Vol. 77, No. 1, 014705(2008)[STATE-Senri][AkaiKKR][New high-Tc half-Heusler ferromagnet]
- S. Yaginuma, et. al., Journal of the Physical Society of Japan, Vol. 77, No. 1, 014701(2008)[Experiment][Theory][FLEUR][Ultrathin][Film]
- J. Martinez, et .al., Journal of Solid State Chemistry 180, 3388(2007)[VASP][Disorder][Vibrational]
- W. Zhu and H. Xiao, Journal of Solid State Chemistry 180, 3521(2007)[Structural][Vibrational][Crystalline][High pressure]
- H. Woldeghebriel and A. Kshirsagar, J. Chem. Phys., Vol. 127, No. 22, 224708(2007)[VASP][Cationic][Cluster]
- S. Nave and B. Jackson, J. Chem. Phys., Vol. 127, No. 22, 224702(2007)[VASP][Dissociation][Surface][Lattice motion][Relaxation][Reactivity]
- Q. Sun, et. al., J. Chem. Phys., Vol. 127, No. 21, 214706(2007)[VASP][Stabilized][Cage]
- J. Wang, et. al., J. Chem. Phys., Vol. 127, No. 21, 214705(2007)[VASP][Vibrational]
- C. Zhang and A. Alavi, J. Chem. Phys., Vol. 127, No. 21, 214704(2007)[CASTEP][Adsorption]
- N. L. Tran and A. C. Kummel, J. Chem. Phys., Vol. 127, No. 21, 214701(2007)[VASP][Binding][Film]
- J. A. Rodriguez, et. al., J. Chem. Phys., Vol. 127, No. 21, 211102(2007)[PAW][Adsorption][Surface][Interaction][Charge polarization]
- H. J. Xiang and M.-H. Whangbo, Phys. Rev. Lett., Vol. 99, No. 25, 257203(2007)[VASP-PAW][SOC][LDA+U][Multiferroicity][Spin spiral chain]
- E. Durgun, et. al., Phys. Rev. Lett., Vol. 99, No. 25, 256806(2007)[VASP-PAW][SIESTA][Half-metallic][Nanowire]
- L. Romaner, et. al., Phys. Rev. Lett., Vol. 99, No. 25, 256801(2007)[VASP][SIESTA][Impact of bidirectional charge transfer][Molecular distortion][Metal-organic interface]
- D. W. Boukhvalov, et. al., Phys. Rev. Lett., Vol. 99, No. 24, 247205(2007)[LMTO][Magnetism][Local distortion][Impurity]
- M. Boronat, et. al., J. AM. CHEM. SOC., Vol. 129, 16230(2007)[Experiment][Theory][VASP-PAW][Molecular mechanism][Chemoselective][Substituted][Nanoparticle][Catalyst][Cooperative effect]
- L. Shao, J. R. Yates and J. J. Titman, J. Phys. Chem. A, 111, 13126(2007)[Experiment][Theory][CASTEP][GIPAW][Chemical shift tensors][Measurement][Assignment]
- I. De Gortari, et. al., J. Phys. Chem. A, 111, 13099(2007)[FHIMD][PARATEC][GIPAW][NMR Chemical shift][Helical form]
- E. Kim, et. al., J. Phys. Chem. B, 111, 13873(2007)[Experiment][Theory][Pressure-driven phase transition]
- I. Lin, et. al., J. Phys. Chem. B, 111, 14346(2007)[CPMD][Predicting][Noncovalent interaction][Biomolecule][London-dispersion-corrected DFT]
- Z. Zhou and S. Nagase, J. Phys. Chem. C, 111, 18533(2007)[VASP][Coaxial nanocable][Nanowire][Nanotube shell]
- L. Chen, et. al., J. Phys. Chem. C, 111, 18995(2007)[VASP-PAW][Mechanistic][Spillover]
- K. Yang, Y. Dai and B. Huang, J. Phys. Chem. C, 111, 18985(2007)[Quantume-ESPRESSO][Understanding photocatalytic activity][Doped][Visible light]
- Lu Wang, et. al., J. Phys. Chem. C, 111, 18864(2007)[CASTEP][Optical absorption spectra][Polarizability][Nanotube]
- K. P. McKenna and A. L. Shluger, J. Phys. Chem. C, 111, 18848(2007)[VASP-PAW][Shaping][Morphology][Nanoparticle][Adsorption]
- P. Cabrera-Sanfelix, et. al., Phys. Rev. B76, 205438(2007)[Experiment][Theory][VASP-PAW][Adsorption][Surface][STM]
- J. Lazewski, et. al., Phys. Rev. B76, 205427(2007)[VASP-PAW][Magnetically][Dynamical stability][Monolayer][Surface]
- J. I. Martinez and J. A. Alonso, Phys. Rev. B76, 205409(2007)[ABINIT][Photoabsorption spectrum][Small][Cluster]
- N. V. Petrova and I. N. Yakovkin, Phys. Rev. B76, 205401(2007)[ABINIT][MC][Surface][Desorption]
- D. Medaboina, et. al., Phys. Rev. B76, 205327(2007)[VASP][Surface passivation][Doping][Nanowire]
- K. Ryang, et. al., Phys. Rev. B76, 205325(2007)[Experiment][Theory][VASP][Defect][Atomic wire][Surface][STM]
- J. Houze, et. al., Phys. Rev. B76, 205303(2007)[Surface][Extreme][Rich][Condition]
- C. Mitra and W. R. L. Lambrecht, Phys. Rev. B76, 205206(2007)[FP-LMTO][Band-gap bowing][Second-order response coefficient][Refractive indices]
- T.-L. Chan, et. al., Phys. Rev. B76, 205119(2007)[Mixed-basis][Highly localized quasiatomic minimal basis orbital]
- F. Nastos, et. al., Phys. Rev. B76, 205113(2007)[ABINIT][optical spin-injection]
- K. Schmalzl and D. Strauch, Phys. Rev. B76, 205106(2007)[ABINIT][Static pockels constant][Strain]
- S. Latil, V. Meunier and L. Hernard, Phys. Rev. B76, 201402(R)(2007)[ABINIT][SIESTA][Massless fermion][Multilayer][Misoriented layer][Experimental fingerprint]
- M. K. Yadav, et. al., Phys. Rev. B76, 195450(2007)[Experiment][Theory][VASP-PAW][Band-gap variation][Doped][Nanostructure][Molecular cluster]
- M. Stöhr, et. al., Phys. Rev. B76, 195449(2007)[Experiment][Theory][VASP-PAW][LEED I/V][Submonolayer][Adsorption][Surface]
- A. Stroppa, et. al., Phys. Rev. B76, 195440(2007)[VASP-PAW][HSE03][Hybrid functional][Adsorption][Metal surface]
- S. Nigam, C. Majumder and S. K. Kulshreshtha, Phys. Rev. B76, 195430(2007)[PAW][Geometry][Magnetic][Cluster]
- C. Thierfelder and W. G. Schmidt, Phys. Rev. B76, 195426(2007)[VASP-PAW][Adsorbed]
- X. Ding, et. al., Phys. Rev. B76, 195425(2007)[Experiment][Theory][PWSCF][Interaction][Surface]
- S. P. Rudin, Phys. Rev. B76, 195424(2007)[VASP-PAW][Superlattice phase]
- M. D. Deshpande, S. Roy and D. G. Kanhere, Phys. Rev. B76, 195423(2007)[VASP-PAW][Equilibrium geometry][Magnetic][Cluster]
- B. Unal, et. al., Phys. Rev. B76, 195410(2007)[Experiment][Theory][VASP-PAW][STM][initial bilayer growth][Film][Surface]
- K. Kayanuma, et. al., Phys. Rev. B76, 195325(2007)[Experiment][Theory][VASP-PAW][Bipolarity][Seebeck][Inversion][Layered semiconductor]
- M. S. Miao and W. R. L. Lambrecht, Phys. Rev. B76, 195209(2007)[FP-LMTO][Vacancy][Impurity][Relative stability]
- A. Walsh and S. Wei, Phys. Rev. B76, 195208(2007)[VASP][Stability][Alloy][Candidate for solid state lighting]
- P. Lukashev, et. al., Phys. Rev. B76, 195202(2007)[FP-LMTO][QSGW]
- K. Yang, Y. Dai and B. Huang, Phys. Rev. B76, 195201(2007)[PWSCF][Origin of the photoactivity][Doped]
- M. Magnuson, et. al., Phys. Rev. B76, 195127(2007)[Experiment][Theory][WIEN2k][Bonding mechanism]
- P. Pal, et. al., Phys. Rev. B76, 195120(2007)[Experiment][Theory][TB-LMTO-ASA][LSDA+U][Near Fermi level][Photoemission]
- R. Vidya, et. al., Phys. Rev. B76, 195114(2007)[WIEN2k][GGA+U][VASP-PAW][Spin, charge and orbital ordering]
- H. J. Xiang and D. J. Singh, Phys. Rev. B76, 195111(2007)[WIEN2k][BOLTZTRAP][Suppression][Thermopower][External magnetic field][Boltzmann transport]
- H. Lee, et. al., Phys. Rev. B76, 195110(2007)[Metal-decorated][Storage]
- X. Wang, et. al., Phys. Rev. B76, 195109(2007)[PWSCF][Fermi-surface][Anomalous Hall conductivity]
- E. Liu, C. Wang and J. Wang, Phys. Rev. B76, 193301(2007)[VASP][Dimer-breaking-assisted exchange-mechanism][Surfactant-mediated epitaxial growth][Surface]
- J. L. F. Da Silva, Phys. Rev. B76, 193108(2007)[VASP-PAW][DFT+U][Stability]
- S. H. Rhim, et. al., Phys. Rev. B76, 184505(2007)[FLAPW][Possible interface superconductivity][Superlattice][2D metallicity]
- X. Cui, et. al., Phys. Rev. B76, 184443(2007)[Experiemnt][Theory][WIEN2k][Crystalline][Magnetic][Neutron powder diffraction]
- Y. Chen, J. Shang and Y. Zhang, Phys. Rev. B76, 184204(2007)[CASTEP][Bonding characteristics][Site occupancy][Alloying elements]
- W. Zhou, H. Wu and T. Yildirim, Phys. Rev. B76, 184113(2007)[PWSCF][Dynamical][Thermal][Ultra-incompressible superhard][Neutron scattering]
- A. N. Kolmogorov, R. Drautz and D. G. Pettifor, Phys. Rev. B76, 184102(2007)[VASP-PAW][Chain][Alloy][Storage][Application]
- R. Caracas and R. E. Cohen, Phys. Rev. B76, 184101(2007)[ABINIT][Post-perovskite phase][Selected]
- S. F. Matar, et. al., Phys. Rev. B76, 174434(2007)[ASW][LDA+U][COHP][COOP][Magnetic][Chemical bonding]
- N. N. Shukla, A. Sen and R. Prasad, Phys. Rev. B76, 174417(2007)[LMTO-ASA][Quantum well state][Multilayer]
- R. C. Rai, et. al., Phys. Rev. B76, 174414(2007)[Experiment][Theory][WIEN2k][High-energy magnetodielectric effect][Kagome staircase]
- Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B76, 174302(2007)[PWSCF][Mechanism][Diffusion][Crystalline]
- Y. X. Yao, C. Z. Wang and K. M. Ho, Phys. Rev. B76, 174209(2007)[Mixed-basis][Cluster-in-jellium model][Icosahedral ordering][Liquid][Alloy]
- O. De la Pena-Seaman, et. al., Phys. Rev. B76, 174205(2007)[WIEN2k][Mixed-basis][Structural][Phononic][Self-consistent VCA]
- D. A. Andersson, et. al., Phys. Rev. B76, 174119(2007)[VASP-PAW][LDA+U][Doped][Tetravalent ion]
- P. Tang, N. A. W. Holzwarth and Y. A. Du, Phys. Rev. B76, 174118(2007)[PWPAW][WIEN2k][Four crystalline phases]
- P. Erhart, et. al., Phys. Rev. B76, 174116(2007)[VASP-PAW][Association][Vacancy][Impurity metal ion]
- M. A. van Huis, et. al., Phys. Rev. B76, 174113(2007)[VASP][Concurrent substitutional][Displactive phase transformation][Nanocluster]
- P. Lazar, J. Redinger and R. Podloucky, Phys. Rev. B76, 174112(2007)[VASP][Multilayer]
- T. Tsuchiya, H. Yusa and J. Tsuchiya, Phys. Rev. B76, 174108(2007)[Experiment][Theory][PWSCF][Post-][Transition][High pressure-temperature phase diagram][X-ray diffraction]
- R. F. Zhang and S. Veprek, Phys. Rev. B76, 174105(2007)[VASP][Crystalline-to-amorphous transition][Solid solution][Stability][Thermodynamic calculation]
- J. Sjakste, N. Vast and V. Tyuterev, Phys. Rev. Lett., Vol. 99, No. 23, 236405(2007)[EPST][DFPT][Application]
- Y. Yan, et. al., Phys. Rev. Lett., Vol. 99, No. 23, 235504(2007)[VASP][Electrically][Grain boundary][Polycrystalline][Film]
- J. Carrasco, F. Illas and S. T. Bromley, Phys. Rev. Lett., Vol. 99, No. 23, 235502(2007)[VASP-PAW][Ultralow-density][Nanocage-based][Polymorph]
- G. Tomba, et. al., J. Phys. Chem. A, 111, 12740(2007)[LAUTREC][Energetics][Self-assembling]
- A. Riposan, et. al., J. Phys. Chem. A, 111, 12727(2007)[Experiment][Theory][Quantum-ESPRESSO][Structural characterization][Terminated][Self-assembled monolayers]
- J. Tobik and E. Tosatti, J. Phys. Chem. A, 111, 12570(2007)[PWSCF][Vibration][Raman mode][Electron doped]
- J. Wang and A. Selloni, J. Phys. Chem. A, 111, 12381(2007)[Influence of end group][Surface][Current-voltage characterisitcs][Monolayer]
- J. Jalkanen, et. al., J. Phys. Chem. A, 111, 12317(2007)[VASP-PAW][Adsorption][Small][Nanocluster]
- M. Boero, J. Phys. Chem. A, 111, 12248(2007)[CPMD][Excess electron][Different thermodynamic conditions]
- M. Masia, H. Forbert and D. Marx, J. Phys. Chem. A, 111, 12181(2007)[CPMD][Connecting structure][Infrared spectra][Autodissociated][Aggregate]
- K. Maeda, et. al., J. Phys. Chem. C, 111, 18264(2007)[Experiment][Theory][CASTEP][Visible-light-responsive photocatalyst]
- P. Cabrera-Sanfelix and G. R. Darling, J. Phys. Chem. C, 111, 18258(2007)[VASP-PAW][Dissociative Adsorption][Vacancy defect]
- S. Kim, D. C. Sorescu and J. Yates, Jr., J. Phys. Chem. C, 111, 18226(2007)[Experiment][Theory][VASP][Infrared spectroscopic][Adsorption][Clean][Precovered]
- Y. V. Shtogun, L. M. Woods and G. I. Dovbeshko, J. Phys. Chem. C, 111, 18174(2007)[VASP][Adsorption][Radical][Single-wall][Nanotube]
- C. Arrouvel, et. al., J. Phys. Chem. C, 111, 18164(2007)[VASP-PAW][Adsorption][Surface]
- A. S. Barnard and H. Xu, J. Phys. Chem. C, 111, 18112(2007)[VASP-PAW][Thermodynamic modeling][Surface][Nanorod]
- T. Singh, et. al., J. Chem. Phys., Vol. 127, No. 19, 194703(2007)[Mechanism][Energetics][Dissociation reaction][Surface][Plasma-deposited][Thin film]
- S. Veprek, A. S. Argon and R. F. Zhang, Philosophical Magazine Letters, Vol. 87, No. 12, 955(2007)[VASP][Origin of the hardness enhancement][Superhard][Ultrahard][Nanocomposite]
- G. U. von Oertzen, et. al., Surface Science 601, 5794(2007)[Experiment][Theory][CASTEP][Adsorption][Spectroscopic]
- A. E. Smith, Surface Science 601, 5762(2007)[ABINIT][Interface][Stacking fault energy]
- S. A. Saraireh, et. al., Surface Science 601, 5757(2007)[Experiment][Theory][VASP][Hybrid][Molecular electronics][Stability]
- S. Picozzi, et. al., Phys. Rev. Lett., Vol. 99, No. 22, 227201(2007)[VASP-PAW][GGA+U][Dual nature][Improper ferroelectricity][Magnetoelectric][Multiferroic]
- C. F. Fu, et. al., Phys. Rev. Lett., Vol. 99, No. 22, 225502(2007)[VASP-PAW][Vacancy mechanism][High][Solubility][Nucleation][Stable][Cluster]
- C. M. Fang, et. al., J. Mater. Chem., 17, 4908(2007)[VASP][Local-mode vibration]
- W. C. Sheets, et. al., Inorg. Chem, 46, 10741(2008)[Experiemnt][Theory][TB-LMTO-ASA47][Facile synthesis][Hydrothermal]
- Bo Wu, et. al., Journal of Solid State Chemistry 180, 3280(2007)[VASP-PAW][Phase transition]
- G. Geneste, et. al., Surface Science 601, 5616(2007)[ABINIT][Primary nucleation process][Binary][Growth]
- F. Forster, et. al., Surface Science 601, 5595(2007)[Experiment][Theory][WIEN2k][Schockley-type surface state][Covered][High resolution photoemission]
- S. Pick, Surface Science 601, 5571(2007)[DACAPO][Adsorption][Ferromagnetic]
- L. G. Dias, et. al., Surface Science 601, 5540(2007)[Experiment][Theory][ABINIT][Chemical identification][STM]
- K. Kokko, et. al., Surface Science 601, 5419(2007)[EMTO][SCLS][Nonlinear subsurface effect]
- M. Cai, et. al., Surface Science 601, 5412(2007)[WIEN2k][Vacancy]
- M. P. Hyman, B. T. Loveless and J. W. Medlin, Surface Science 601, 5382(2007)[VASP-PAW][Decomposition][Alloy]
- X. L. Hu and A. Michaelides, Surface Science 601, 5378(2007)[CASTEP][Formation][Lattice match]
- V. Soto-Verdugo and H. Metiu, Surface Science 601, 5332(2007)[VASP-PAW][Segregation][Alloy][Exposed]
- W. K. Offermans, et. al., J. Phys. Chem. C, 111, 17551(2007)[VASP][Dissociation][Surface]
- M. W. Radny, et. al., J. Chem. Phys., Vol. 127, No. 18, 184706(2007)[VASP][Single][Dopant][Surface]
- E. Bauer, et. al., Phys. Rev. Lett., Vol. 99, No. 21, 217001(2007)[VASP][Superconductivity][Novel]
- M. J. Beck, L. Tsetseris and S. T. Pantelides, Phys. Rev. Lett., Vol. 99, No. 21, 215503(2007)[VASP][Stability][Dynamics][Frenkel pair]
- K. Z. Rushchanskii, Y. M. Vysochanskii and D. Strauch, Phys. Rev. Lett., Vol. 99, No. 20, 207601(2007)[ABINIT][Ferroelectricity][Nonlinear dynamics][Relaxation effect]
- Z. Lodziana, Phys. Rev. Lett., Vol. 99, No. 20, 206402(2007)[GGA+U][Surface Verwey transition]
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- Z. H. Yu, et. al., Solid State Communications 144, 339(2007)[PWSCF][Polarization][Dielectric][Ferroelectric thin film][Grown][Compositionally][Substrate]
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- B. Xiao, et. al., Chemical Physics Letters 448, 35(2007)
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- H. Lie, et. al., Phys. Rev. B76, 113403(2007)[Experiment][Theory][VASP][STM][Confinement effect][Scattering state][Thin][Film][Field-induced resonance state][High-bias regime]
- R. Lo, C. Chang and M. Ho, Phys. Rev. B76, 113305(2007)[Experiment][Theory][VASP-PAW][Bonding site][STM-induced activation][Reacted][Surface]
- B. Li and J. D. Corbett, Inorg. Chem. 46., 8812(2007)[Experiment][Theory][TB-LMTO-ASA47][EHTB][Syntheses][New phases][Size effect][Site preference]
- T. You, Y. Grin and G. J. Miller, Inorg. Chem. 46., 8801(2007)[Experiment][Theory][TB-LMTO-ASA47][COHP][ELF][Planar versus puckered nets][Polar intermetallic series]
- Q. Lin and J. D. Corbett, Inorg. Chem. 46., 8722(2007)[Experiment][Theory][TB-LMTO-ASA47][CAESAR][Synthesis][Bonding analysis][Chemical and electronic transformation][Isotypic][Intermetallic]
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- S. Kilina, et. al., J. Phys. Chem. C, 111, 14541(2007)[VASP][Gaussian03][DNA base molecule][Adsorbed][Metallic surface]
- N. M. Galea, E. S. Kadantsev and T. ZIegler, J. Phys. Chem. C, 111, 14457(2007)[VASP-PAW][Reduction][Fuel cell activity][Adsorption][Anode surface]
- P. C. Rusu, G. Giovannetti and G. Brocks, J. Phys. Chem. C, 111, 14448(2007)[VASP-PAW][GAMESS][Dipole formation][Interface][Self-assembled][Monolayer][Surface]
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- J. C. Tung and G. Y. Guo, Phys. Rev.B76, 094413(2007)[VASP-PAW][Systematic][Magnetic][Linaer and zigzag nanowires]
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- E. Gaudry, et. al., Phys. Rev.B76, 094110(2007)[Experiment][Theory][CPMD][Relaxation][Substitutional][X-ra absorption][XANEN]
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- X. Luo, et. al., Phys. Rev.B76, 094103(2007)[CASTEP][Body-centered][Superhard]
- Y. Wang and J. Ni, Phys. Rev.B76, 094101(2007)[VASP-PAW][MC][Ground state structure][Ion]
- J. Hong, Phys. Rev.B76, 092403(2007)[FLAPW][Ferromagnetic 1D][Atomic chain][Magnetic anisotropy][XMCD]
- X. Luo, et. al., Phys. Rev.B76, 092107(2007)[CASTEP]
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- K. Carva and I. Turek, Phys. Rev.B76, 104409(2007)[TB-LMTO-ASA][Spin-mixing conductance][Thin magnetic film]
- S. Derakhshan, et. al., Phys. Rev.B76, 104403(2007)[Experiment][Theory][NMTO][TB-LMTO][Low-dimensional magnetic][Ordered]
- L. E. Diaz-Sanchez, A. H. Romero and X. Gonze, Phys. Rev.B76, 104302(2007)[ABINIT][Phonon band][Interatomic force constant][Crucial role of SOI]
- B. B. Karki, D. Bhattarai and L. Stixrude, Phys. Rev.B76, 104205(2007)[VASP][Liquid][Structural][Dynamical][High pressure]
- D. Duan, et. al., Phys. Rev.B76, 104113(2007)[CASTEP][Solid][High pressure]
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- S. V. Alapati, J. K. Johnson and D. S. Sholl, Phys. Rev.B76, 104108(2007)[VASP-PAW][Stability analysis][Doped][Reversible][Storage][Destabilized]
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- X. Zhou, et. al., Phys. Rev.B76, 100101(R)(2007)[CASTEP][Most likely phase][Superhard]
- M. Modreanu, et. al., Thin Solid Films 515, 8624(2007)[Experiment][Theory][VASP-PAW][Optical][Microstructural][p-type]
- G. S. Karlberg, J. Rossmeisl and J. K. Norskov, Phys. Chem. Chem. Phys., 9, 5158(2007)[ASE][Estimations of electric field effects][Reduction reaction]
- A. Bergbreiter, et. al., Phys. Chem. Chem. Phys., 9, 5127(2007)[VASP-PAW][Energetics driving SRO][Monolayer surface alloy]
- P. Gamallo and R. Sayos, Phys. Chem. Chem. Phys., 9, 5112(2007)[VASP-PAW][Adsorption][Surface]
- K. H. He, et. al., Solid State Communications 144, 54(2007)[CASTEP][Single][Vacancy][Ferromagnetism][Doped]
- L. H. Yu, et. al., Solid State Communications 144, 18(2007)[WIEN2k][Magnetic][Prediction][Half-metallic ferromagnetism]
- R. Miloua, et. al., Solid State Communications 144, 5(2007)[WIEN2k][Phase separation][Alloy]
- R. Stumpf, Surface Science 601, L115(2007)[VASP-PAW][Nano-faceting][Controlled][Adsorbate][Atom decomposition or removal]
- K. Chen and M. Bielawski, Journal of Materials Science 42, 9713(2007)[VASP-PAW][Fracture toughness][Ceramics]
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- H. Iddir, et. al., J. Phys. Chem. C, 111, 14782(2007)[Experiment][Theory][VASP-PAW][Shape][Nanoparticle][Supported]
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- Q. Tang and Z. Chen, J. Chem. Phys., Vol. 127, No. 10, 104707(2007)[VASP][Influence][Aggregation][Defect][Contaminant][Dissociation][Surface]
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- K. Bhattacharyya and C. Majumder, Chemical Physics Letters 446, 374(2007)[VASP-PAW][Growth pattern][Bonding trend][Cluster]
- X. Liu, et. al., Chemical Physics Letters 446, 281(2007)[WIEN2k][CASTEP][Charge ordering][Metal-semiconductor transition]
- C. Fang, et. al., Journal of Solid State Chemistry 180, 2465(2007)[VASP-PAW][Structural arrangement][Ternary]
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- C. He, J. S. Lian and Q. Jiang, J. Phys. Chem. B, 111, 11177(2007)[CASTEP][Glass transition][Low-density amorphous]
- V. Shapovalov and H. Metiu, J. Phys. Chem, C, 111, 14179(2007)[VASP][DFT+U][Submonolayer][Supported][Surface][XPS][Equilibrium composition]
- R. S. Zhu, J. H. Wang and M. C. Lin, J. Phys. Chem. C, 111, 13831(2007)[VASP][Sublimation][Mechanism revealed]
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- Y. R. Yang, et. al., Chemical Physics Letters 446, 98(2007)[CASTEP][Optical][1D]
- J. Raty, E. Schwegler and S. A. Bonev, NATURE, Vol. 449, 27 September, 448(2007)[Quantum-ESPRESSO][ABINIT][Structural][Dense liquid]
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- O. V. Yazyev and L. Helm, J. Chem. Phys., Vol. 127, No. 8, 084506(2007)[CPMD][Ion][Liquid][Dynamic][Magnetic][Interaction]
- K. Tse and J. Robertson, Phys. Rev. Lett., Vol. 99, No. 8, 086805(2007)[CASTEP][Control of Schottky barrier height][High-k gate dielectrics][Future complementary][MOS device]
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- G. Rollmann, et. al., Phys. Rev. Lett., Vol. 99, No. 8, 083402(2007)[VASP-PAW][GGA+U][Shellwise Mackay transformation][Nanocluster]
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- A. Buruzs, et. al., Phys. Rev. B76, 064417(2007)[s-KKR][CPA][MCA][DLM][Temperature dependence][Magnetic anisotropy][Layered][Film][Surface]
- A. Ciucivara, B. Sahu and L. Kleinman, Phys. Rev. B76, 064412(2007)[VASP][GGA+U][Multiferroic]
- C. Ederer and M. Komelj, Phys. Rev. B76, 064409(2007)[VASP-PAW][WIEN97][LSDA+U][LKDM][Magnetic coupling]
- T. Mori, et. al., Phys. Rev. B76, 064404(2007)[TB-LMTO-ASA47][ELF][ELI][Chemical bonding][Electrical transport][Magnetic behavior]
- Bo Liu, et. al., Phys. Rev. B76, 064307(2007)[ABINIT][Lattice dynamics][Thermodynamic]
- Q. Xu and A. Van der Ven, Phys. Rev. B76, 064207(2007)[VASP-PAW][Phase stability]
- J. Clerouin, et. al., Phys. Rev. B76, 064204(2007)[Experiment][Theory][VASP-PAW][Mixture][Mixtures lows]
- O. Degtyareva, et. al., Phys. Rev. B76, 064123(2007)[Experiment][Theory][VASP][High pressure]
- F. Liu, P. Ming and Ju Li, Phys. Rev. B76, 064120(2007)[ABINIT][Ideal strength][Phonon instability][Tension]
- J. Bang, et. al., Phys. Rev. B76, 064118(2007)[VASP][NEB][Chemical bonding effect][Diffusion]
- P. Carrier, R. Wentzcovitch and J. Tsuchiya, Phys. Rev. B76, 064116(2007)[Quantum-ESPRESSO][Prediction][High temperature][Quasiharmonic approximation]
- Y. J. Li, et. al., Phys. Rev. B76, 064110(2007)[CASTEP][Interaction][Alloying]
- Y. Ma, A. R. Oganov and C. W. Glass, Phys. Rev. B76, 064101(2007)[VASP-PAW][USPEX][Isosymmetric nature][Phase transition]
- W. Zhou, et. al., Phys. Rev. B76, 085434(2007)[PWSCF][NEB][Absorption][Complex]
- H. Jeong, H. W. Yeom and S. Jeong, Phys. Rev. B76, 085423(2007)[VASP][Immersion][Monovalent][Adatom][Surface]
- K. Johnston and R. M. Nieminen, Phys. Rev. B76, 085402(2007)[VASP][Polymer][Adhesion][Adsorption][Organic molecule][Surface]
- H. M. Tütüncü and G. P. Srivastaba, Phys. Rev. B76, 085345(2007)[Phonon spectrum][DOS][Surface]
- M. Carbone, S. Meloni and R. Caminiti, Phys. Rev. B76, 085332(2007)[CPMD][Quantum-ESPRESSO][NEB][Dissociative vs molecular adsorption][Surface]
- G. Piero, et. al., Phys. Rev. B76, 085322(2007)[PWSCF][Polarization][Surface]
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- J. L. F. Da Silva and C. Stampfl, Phys. Rev. B76, 085301(2007)[WIEN2k][Adsorption][Surface][On-top vs hollow site preference]
- A. I. Poteryaev, et. al., Phys. Rev. B76, 085127(2007)[NMTO][LDA+DMFT][Enhanced crystal-field splitting][Orbital-selective coherence][Strong correlation]
- J.-P. Rueff, et. al., Phys. Rev. B76, 085113(2007)[Experiment][Theory][LMTO-ASA][Pressure-induced f-electron delocalization][U-based strongly correlated][Resonant inelastic x-ray scattering]
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- D. J. Singh, Phys. Rev. B76, 085110(2007)[WIEN2k][Thermoelectric]
- M. Hodak, et. al., Phys. Rev. B76, 085108(2007)[Implementation of ultrasoft pseudopotential][Large-scale grid-based]
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- F. Lechermann, S. Biermann and A. Georges, Phys. Rev. B76, 085101(2007)[Mixed basis][LDA+DMFT][CDMFT][Competing itinerant][Localized state][Strongly correlated]
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- S. J. Sferco, P. Blaha and K. Schwarz, Phys. Rev. B76, 075428(2007)[WIEN2k][Deep multilayer relaxation][Surface]
- S. Hatta, et. al., Phys. Rev. B76, 075427(2007)[Experiemnt][Theory][WIEN2k][LEED][ARPES]
- Z. Yang, Z. Lu and G. Luo, Phys. Rev. B76, 075421(2007)[VASP-PAW][LDA+U][Interface]
- Y. Ma, Phys. Rev. B76, 075419(2007)[VASP][Interstitial diffusion]
- L. Giordano, et. al., Phys. Rev. B76, 075416(2007)[Experiment][Theory][VASP-PAW][LDA+U][Interplay][Structural][Magnetic][Ultrathin film]
- C. Ren, S. Tsay and F. Chuang, Phys. Rev. B76, 075414(2007)[VASP][Surface reconstruction]
- J. Zhou, Q. L. Williams and F. Hagelberg, Phys. Rev. B76, 075408(2007)[VASP-PAW][Headgroup dimerization][Monolayer][Surface]
- Bo Li, A. Michaelides and M. Scheffler, Phys. Rev. B76, 075401(2007)[CASTEP][Flat and stepped][Surface]
- F. Devynck, et. al., Phys. Rev. B76, 075351(2007)[MD][CPMD][Structural][Abrupt][Interface]
- H. Shi and C. Stampfl, Phys. Rev. B76, 075327(2007)[VASP-PAW][Stability][Adsorption][Surface][Formation]
- M. Cardona, et. al., Phys. Rev. B76, 075211(2007)[Experiment][Theory][ABINIT][Heat capacity][Isotope effect]
- R. F. Zhang, S. H. Sheng and S. Veprek, Phys. Rev. B76, 075208(2007)[VASP][Mechanism][B3 to B1 transformation][Uniaxial pressure]
- R. Cherian and P. Mahadevan, Phys. Rev. B76, 075205(2007)[VASP-PAW][Nanoscale][d state]
- A. Kaminska, et. al., Phys. Rev. B76, 075203(2007)[Experiment][Theory][LMTO][Role of conduction band filling][Photoluminescence][Hydrostatic pressure]
- G. Wang and T. Cagin, Phys. Rev. B76, 075201(2007)[FLEUR][Thermoelectric]
- S. Zh. Karazhanov, et. al., Phys. Rev. B76, 075129(2007)[VASP-PAW][Phase stability][optical][Polytype]
- M. J. van Setten, G. A. de Wijs and G. Brocks, Phys. Rev. B76, 075125(2007)[VASP-PAW][Doping]
- J. Andriessen, E. van der Kolk and P. Dorenbos, Phys. Rev. B76, 075124(2007)[Experiment][Theory][VASP-PAW]HF-LCAO][Lattice relaxation][4f-5d excitation][Doped][Stokes shift][Pseudo Jahn-Teller effect]
- D. J. Singh and M. Gupta, Phys. Rev. B76, 075120(2007)[LAPW][Anomalous structural behavior]
- Yu. Yu. Tsiovkin, et. al., Phys. Rev. B76, 075119(2007)[CPA][LDA+U+SO][TCR][Temperature dependence][Electrical resistivity][Alloy]
- B. Solleder, et. al., Phys. Rev. B76, 075115(2007)[FLAPW][Spin-dependent low-energy electron transport]
- C. Kamal and A. Chakrabarti, Phys. Rev. B76, 075113(2007)[WIEN97][Geometric][Nanotube][Subnanometer][Diameter]
- P. M. Kowalski, et. al., Phys. Rev. B76, 075112(2007)[ABINIT][PWSCF][VASP-PAW][EOS][Optical][Warm dense]
- D. Vengust, et. al., Phys. Rev. B76, 075106(2007)[Experiment][Theory][WIEN2k][Optical][Nanowire]
- E. Durgun, Y.-R. Jang and S. Ciraci, Phys. Rev. B76, 073413(2007)[VASP][Storage][Capacity][Doped][Substituted][Nanotube]
- P. Frondelius, H. Häkkinen and K. Honkala, Phys. Rev. B76, 073406(2007)[DACAPO][Adsorption][Cluster][Supported][Correlation][Electron affinity]
- C. Tang, B. Tuttle and R. Ramprasad, Phys. Rev. B76, 073306(2007)[VASP][Diffusion][Vacancy][Interface]
- J. T. Titantah, et. al., Phys. Rev. B76, 073303(2007)[WIEN2k][Temperature effect][002 structure factor][Ternary]
- W. Fan, et. al., Phys. Rev. B76, 073302(2007)[VASP][Reconstructed][Nanowire]
- G. Giovannetti, et. al., Phys. Rev. B76, 073103(2007)[Substrate-induced band gap]
- Lu Bai and Z. Zhou, Carbon 45, 2105(2007)[VASP][DMol][Doped][Single-walled][Nanotube][Sensor]
- K. Chen and L. Zhao, Journal of Physics and Chemistry of Solids 68, 1805(2007)[Elastic][Thermal expansion coefficient]
- W. Zhu, X. Xu and H. Xiao, Journal of Physics and Chemistry of Solids 68, 1762(2007)[CASTEP][Optical][Crystalline]
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- S. R. Schofield, et. al., J. AM. CHEM. SOC., 129, 11402(2007)[Experiment][Theory][VASP][STM][Organic bonding][New insight][Atomic-scale-image]
- S. Sakong and A. Gross, J. Phys. Chem. A, 111, 8814(2007)[VASP-PAW][Surface]
- C. Camilloni, et. al., J. Phys. Chem. B, 111, 10807(2007)[CPMD][Optical absorption][Environment effect][Variant]
- F. J. E. Scheijen, J. W. Niemantsverdriet and D. C. Ferre, J. Phys. Chem. C, 111, 13473(2007)[VASP-PAW][CI-NEB][Adsorption][Dissociation][Surface]
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- A. V. Tkachuk and A. Mar, Journal of Solid State Chemistry 180, 2298(2007)[Experiment][Theory][TB-LMTO-ASA47][XRD][Electron-poor]
- A. Mattausch and O. Pankratov, Phys. Rev. Lett., Vol. 99, No. 7, 076802(2007)[VASP-PAW]
- H. Khosroabadi, B. Mossalla and M. Akhavan, Phys. Rev. B76, 054508(2007)[VASP][Ag Raman mode][Ion-position dependence]
- T. Khmelevska, et. al., Phys. Rev. B76, 054445(2007)[KKR-ASA][FLAIR][CPA][Magnetism][Alloy][Chemical order]
- S. Shallcross, L. Nordström and S. Sharma, Phys. Rev. B76, 054444(2007)[LMTO-ASA][Magnetic phase diagram][Non-collinear canonical band theory]
- T. Saha-Dasgupta, M. De Raychaudhury and D. D. Sarma, Phys. Rev. B76, 054441(2007)[TB-LMTO][Ferromagnetism][Metallic]
- J. Enkovaara, D. Wortmann and S. Blügel, Phys. Rev. B76, 054437(2007)[FLEUR][Spin-polarized tunneling][Antiferromagnet][Ferromagnet][Transport theory]
- M. Geshi, et. al., Phys. Rev. B76, 054433(2007)[WIEN2k][PWSCF][Synthetic ferromagnetic]
- X. Hao, et. al., Phys. Rev. B76, 054426(2007)[WIEN2k][[GGA+U][Orbital ordering]
- S. F. Matar, et. al., Phys. Rev. B76, 054403(2007)[ASW][COOP][COHP][ECOV][Magnetic]
- A. D. Corso, Phys. Rev. B76, 054308(2007)[DFPT][Lattice dynamics][Fully relativistic ultrasoft PS]
- M. E. Björketun, P. G. Sundell and G. Wahnström, Phys. Rev. B76, 054307(2007)[VASP-PAW][Effect of acceptor dopants][Proton mobility]
- C. Brandl, P. M. Derlet and H. V. Swygenhoven, Phys. Rev. B76, 054124(2007)[VASP][GSFE][Highly strained metallic environment]
- I. Makkonen and M. J. Puska, Phys. Rev. B76, 054119(2007)[VASP-PAW][2CDFT][Energetics][Positron states trapped][Vacancy]
- E. Menendez-Proupin and A. K. Singh, Phys. Rev. B76, 054117(2007)[Quantum-ESPRESSO][Elastic][Compressed]
- E. L. Shirley and H. M. Lawler, Phys. Rev. B76, 054116(2007)[DFPT][Two-phonon infrared spectra][Assigning]
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- A. Juhin, et. al., Phys. Rev. B76, 054105(2007)[Experiment][Theory][PARATEC][XANES][Structural relaxation][Substitutional]
- R. Singer, et. al., Phys. Rev. B76, 052403(2007)[ASW][Adiabatic magnon spectra][ASA][Spin direction]
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- J. W. Zwanziger, Phys. Rev. B76, 052102(2007)[ABINIT][Phonon dispersion][Grüneisen parameter][Origin of negative thermal expansion]
- T. Kubo, H. Orita and H. Nozoye, J. AM. CHEM. SOC., 129, 10474(2007)[Surface]
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- P. Hermet, et. al., Chemical Physics Letters 445, 47(2007)[Experiment][Theory][VASP][Terahertz spectroscopy][Crystalline]
- S. Q. Wu, Z. F. Hou and Z. Z. Zhu, Solid State Communications 143, 425(2007)[VASP][Structural][Elastic]
- He Duan, et. al., Solid State Communications 143, 471(2007)[VASP][Impurity][Cluster][MBE]
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- E. Orgaz, J. Phys. Chem. C, 111, 12391(2007)[WIEN2k][PAW][Gaussian03][Bridging][Characterization][Polynuclear]
- N. Gonzalez-Lakunza, N. Lorente and A. Arnau, J. Phys. Chem. C, 111, 12383(2007)[VASP-PAW][Chemisorption][Simple molecule][Surface]
- S. Hong, et. al., J. Phys. Chem. C, 111, 12361(2007)[Quantum-ESPRESSO][Interaction][Surface]
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- M. Khazaei, et. al., J. Phys. Chem. C, 111, 12175(2007)[VASP][ATK][Computational design][Diode][Interconnecting][Nanotube][Peptide linkage]
- H. Wang and Z. Liu, J. Phys. Chem. C, 111, 12157(2007)[CASTEP][Selectivity][Direct][Fuel cell][Unique partial][Channel]
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- H. Wang and W. F. Schneider, J. Chem. Phys., Vol. 127, No. 6, 064706(2007)[VASP-PAW][Effects of coverage][Energetics][Adsorption][Surface]
- L. H. Jia, et. al., J. Chem. Phys., Vol. 127, No. 6, 064702(2007)[Experiment][Theory][WIEN2k][Magnetic][Bridging][Chainlike][Complex][Ferromagnetic exchange]
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- T. Inaba, et. al., Thin Solid Films 515, 8226(2007)[Experiment][Theory][Preparation][Powder]
- Y. Imai and A. Watanabe, Thin Solid Films 515, 8219(2007)[CASTEP][Band-gap tunability][Alloying]
- K. H. Lim, et. al., Chemical Physics Letters 444, 280(2007)[VASP-PAW][Modeling][Adsorption][Amorphous][Dimer]
- B. L. Bhargava and S. Balasubramanian, Chemical Physics Letters 444, 242(2007)[CPMD][Probing][Interaction][Room temperature][Ionic liquid][Gas phase cluster calculation]
- G. Brunklaus, et. al., Phys. Chem. Chem. Phys., 9, 4545(2007)[Experiment][Theory][CPMD][GIMP][NICS][Selectivity][Guest-host interaction][Self-assemble][Nanostructure][NMR]
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- J. Robertson, K. Xiong and P. W. Peacock, Thin Solid Films 515, 7538(2007)[CASTEP][Phase change memory material]
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- N. Takeuchi, Surface Science 601, 3361(2007)[MEP][Adsorption][Low and full coverage]
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- K. Yang, Y. Dai and B. Huang, J. Phys. Chem. C, 111, 12086(2007)[PWSCF][Concentration][Influence][Doped]
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- R. Tackett, et. al., Phys. Rev. B76, 024409(2007)[Experiment][Theory][TB-LMTO-ASA][Magnetodielectric couping]
- B. Grabowski, T. Hickel and J. Neugebauer, Phys. Rev. B76, 024309(2007)[VASP-PAW][Thermodynamic][Nonmagnetic elementary fcc metal][Exchange-correlation error bar][Chemical trend]
- N. Jakse and A. Pasturel, Phys. Rev. B76, 024207(2007)[VASP-PAW][MD][Modeling][Structural][Dynamical][Magnetic][Liquid]
- M. Cerny and J. Pokluda, Phys. Rev. B76, 024115(2007)[VASP-PAW][Influence of superimposed biaxial stress][Tensile strength][Perfect crystal]
- X. Ke and C. Chen, Phys. Rev. B76, 024112(2007)[VASP][Thermodynamic function][Pressure-temperature phase diagram]
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- S. Datta, et. al., Phys. Rev. B76, 014429(2007)[VASP-PAW][Bonding][Magnetism][Cluster]
- F. Ricci, et. al., Phys. Rev. B76, 014425(2007)[Experiment][Theory][FLAPW][MOKE][Optical][Ferromagnetic full-Heusler][Film]
- X. Chen, et. al., Phys. Rev. B76, 014424(2007)[VASP][Structural][Magnetic][Vibrational][Thermodynamic][Laves-phase]
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- R. Liu and C. Cheng, Phys. Rev. B76, 014405(2007)[VASP-PAW][Possible magnetism][Sheet][Nonmagnetic impurity][Vacancy]
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- L. M. L. Daku and H. Hagemann, Phys. Rev. B76, 014118(2007)[Experiment][Theory][ABINIT][Pressure dependence][Structural][Vibrational][Ternary metal]
- Y. Wang and M. Y. Chou, Phys. Rev. B76, 014116(2007)[VASP][Cation][Arrangement][Storage system]
- M. Jahnatek, M. Krajci and J. Hafner, Phys. Rev. B76, 014110(2007)[VASP-PAW][Response][Uniaxial loading]
- G. Vaitheeswaran, et. al., Phys. Rev. B76, 014107(2007)[Experiment][Theory][FP-LMTO][High-pressure][Structural][Elastic][Scintillator host material]
- D. Mao, et. al., Phys. Rev. B76, 014105(2007)[LAPW][Structural dependence][EFG]
- C. J. Hou, et. al., Phys. Rev. B76, 014104(2007)[VASP][Ion][Arrangement][Concerted motion]
- C. H. Lanier, et. al., Phys. Rev. B76, 045421(2007)[Experiment][Theory][VASP][Atomic-scale structure][Reconstruction]
- M. Hupalo, et. al., Phys. Rev. B76, 045415(2007)[Experiment][Theory][VASP][STM][Interplay][Indirect interaction][CDW][Adsorbed][Surface]
- S. Li, et. al., Phys. Rev. B76, 045410(2007)[VASP-PAW][Structural][Cluster]
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- B. A. Foreman, Phys. Rev. B76, 045327(2007)[ABINIT][Valence-band mixing][Envelope-function theory]
- B. A. Foreman, Phys. Rev. B76, 045326(2007)[ABINIT][Accurate quadratic-response approximation][Self-consistent pseudopotential][Nanostructure]
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- H. Raebiger, S. Lany and A. Zunger, Phys. Rev. B76, 045209(2007)[VASP-PAW][GGA+U][Origin of the p-type nature][Cation deficiency]
- S. Gemming, et. al., Phys. Rev. B76, 045204(2007)[ABINIT][Twin grain boundary][Doped][Influence on magnetism][Dilute magnetic semiconductor]
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- L. Jurczyszyn, et. al., Phys. Rev. B76, 045101(2007)[Experiment][Theory][VASP-PAW][STM/STS][Surface]
- D. B. Migas and V. E. Borisenko, Phys. Rev. B76, 035440(2007)[VASP][Structural][Optical][001-oriented][Nanowire]
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- J. Harl, et. al., Phys. Rev. B76, 035436(2007)[VASP-PAW][Reflectance difference spectra][Bare and adsorbate covered][Surface]
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- M. Yamaguchi, Y. Nishiyama and H. Kaburaki, Phys. Rev. B76, 035418(2007)[VASP-PAW][Decohesion][Grain boundary][Segregation]
- O. Ponomarenko, M. W. Radny and P. V. Smith, Phys. Rev. B76, 035414(2007)[VASP][Clean and metal-doped bundles][Nanotube]
- Yi Sun, X. Yang and J. Ni, Phys. Rev. B76, 035407(2007)[VASP-PAW][Bonding difference][Chain][Nanotube]
- A. Leonardo, et. al., Phys. Rev. B76, 035404(2007)[PWSCF][Phonon-induced contribution][Electron-state linewidth][Surface][Bulk]
- I. J. Wu and G. Y. Guo, Phys. Rev. B76, 035343(2007)[VASP-PAW][Optical][Nanotube]
- N. Takeuchi and G. H. Cocoletzi, Phys. Rev. B76, 035333(2007)[PWSCF][Structural][Formation][Surface]
- C. Li, et. al., Phys. Rev. B76, 035322(2007)[ABINIT][SIESTA][Dependence of the ground-state structural properties][Dimensionality][Nanostructure]
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- He Duan, et. al., Phys. Rev. B76, 035209(2007)[WIEN2k][Composition-dependent][Optical transition][Anionic relaxation][Alloy]
- C. Mitra and W. R. L. Lambrecht, Phys. Rev. B76, 035207(2007)[FP-LMTO][Large band-gap bowing][Effect on optical parameters]
- G. Stenuit and S. Fahy, Phys. Rev. B76, 035201(2007)[ABINIT][Mechanical][Structural][Elastic]
- K. C. Mishra, et. al., Phys. Rev. B76, 035127(2007)[VASP][ASW][Localization][Donor state]
- M. S. Bahramy, M. H. F. Sluiter and Y. Kawazoe, Phys. Rev. B76, 035124(2007)[VASP][ATOMDEF][Pseudopotential hyperfine calculation][Perturbative core-level polarization]
- K. M. Döbrich, et. al., Phys. Rev. B76, 035123(2007)[Experiment][Theory][FLAPW][Fermi surface][Ferromagnetic]
- G. A. Wigger, et. al., Phys. Rev. B76, 035106(2007)[Experiment][Theory][WIEN2k][LDA+U][ARPES][Kondo coupling]
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- J. Cho and J. Lee, Phys. Rev. B76, 033405(2007)[1D][Chain][Surface][Convergence to a metastable structure]
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- Z. Xiong and F. Jiang, Journal of Physics and Chemistry of Solids 68, 1500(2007)[VASP][Ferromagnetism][Doped]
- T. Yumura, M. Kertesz and S. Iijima, Chemical Physics Letters 444, 155(2007)[VASP][Confinement effect][Site-preference][Cycloaddition][Nanotube]
- J. Iniguez, W. Zhou and T. Yildirim, Chemical Physics Letters 444, 140(2007)[VASP-PAW][Vibrational][Complex][Adsorbed][Nanostructure]
- V. Ranjan, et. al., Phys. Rev. Lett., Vol. 99, No. 4, 047801(2007)[PWSCF][Phase equilibria][High energy density][Polymer]
- Yu S. Dedkov, et. al., Phys. Rev. Lett., Vol. 99, No. 4, 047204(2007)[Experiment][Theory][FLAIR][LEED][Intrinsic magnetic surface][Paramagnetic][Bulk]
- R. F. Klie, et. al., Phys. Rev. Lett., Vol. 99, No. 4, 047203(2007)[Experiment][Theory][WIEN2k][LDA+U][TELNES.2][EELS][Direct measurement][Low-temperature spin-state transition]
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- W. Luo, et. al., Phys. Rev. Lett., Vol. 99, No. 3, 036402(2007)[VASP-PAW][Orbital-occupancy versus charge ordering][Strength of electron correlation][Electron-doped]
- K. Gilmore, Y. U. Idzerda and M. D. Stiles, Phys. Rev. Lett., Vol. 99, No. 2, 027204(2007)[LAPW][Identification][Dominant precession-damping mechanism]
- D. Stojkovic, P. E. Lammert and V. H. Crespi, Phys. Rev. Lett., Vol. 99, No. 2, 026802(2007)[VASP-PAW][Electronic bisection][Single-wall][Nanotube][Controlled chemisorption]
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- H. Yamagami, et. al., Journal of the Physical Society of Japan, Vol. 76, No. 8, 083708(2007)[RLAPW][Fermi surface][Heavy-Fermion][Superconductor]
- S. Kimura, N. Kimura and H. Aoki, Journal of the Physical Society of Japan, Vol. 76, No. 8, 084710(2007)[Experiment][Theory][WIEN2k][Low-energy electrodynamics][Heavy quasiparticle][Spin fluctuation][Optical conductivity]
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- J. Chang, J. Wang and M. C. Lin, J. Phys. Chem. A, 111, 6746(2007)[VASP][Adsorption configuration][Energetics][Surface]
- H. Chen, et. al., J. Phys. Chem. C, 111, 11117(2007)[VASP-PAW][DFT+U][Tolerance][Solid][Fuel cell]
- J. M. H. Lo and T. Ziegler, J. Phys. Chem. C, 111, 11012(2007)[VASP][Kinetic][Surface]
- R. Yu and L. C. De Jonghe, J. Phys. Chem. C, 111, 11003(2007)[VASP-PAW][NEB][MEP][Proton-transfer mechanism]
- L. Savio, et. al., J. Phys. Chem. C, 111, 10923(2007)[Experiment][Theory][Quantum-ESPRESSO][Subsurface][Stabilization][Third species]
- N. C. Wilson, I. E. Grey and S. P. Russo, J. Phys. Chem. C, 111, 10915(2007)[VASP][Nonmetal doping][Octahedral vacancy site]
- S. Wang, et. al., J. Phys. Chem. C, 111, 10894(2007)[CASTEP][Formation][Surface][Stability]
- Y. Wang, N. S. Hush and J. R. Reimers, J. Phys. Chem. C, 111, 10878(2007)[VASP][Understanding the chemisorption][Surface]
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- V. Smatana, et. al., Journal of Solid State Chemistry 180, 1889(2007)[Experiment][Theory][WIEN2k][Synthesis][Identification]
- S. Ono, et. al., Solid State Ionics 178, 1023(2007)[LMTART][Diffusion path][Ion][Structured]
- H. O. Mosca and G. Bozzolo, Surface Science 601, 3224(2007)[WIEN97][ECT][BFS][Surface energy][Solid solution]
- K. Tian, X. Tu and S. Dai, Surface Science 601, 3186(2007)[CASTEP][No dissociation pathway]
- J. Zhu, et. al., Journal of Non-Crystalline Solids 353, 2638(2007)[VASP][Structural][Liquid][Amorphous][Alloy]
- Q. Li, et. al., Journal of Physics and Chemistry of Solids 68, 1336(2007)[VASP][Formation energy][Intrinsic defect]
- Z. Sun, et. al., Solid State Communications 143, 240(2007)[Experiment][Theory][VASP][Phase-change]
- Z. Xiong, S. Shi and F. Jiang, Chemical Physics Letters 443, 92(2007)[PAW][Ordering][Ferromagnetically]
- J. Jin, et. al., Surface Science 601, 3082(2007)[VASP-PAW][DFT+U][Adsorption][Surface][Submonolayer coverage]
- Li Huang, et. al., Surface Science 601, 3067(2007)[NEB][Adsorption][Diffusion]
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- A. Nojima and K. Yamashita, Surface Science 601, 3003(2007)[VASP-PAW][Adsorption][Diffusion]
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- B. Li and J. D. Corbett, Inorg. Chem. 46, 6022(2007)[Experiment][Theory][LMTO-ASA][Different cation arrangements][Network][Syntheses][Intermetallic]
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- I. Popov, S. Gemming and G. Seifert, Phys. Rev. B75, 245436(2007)[ABINIT][Structural][Cluster deposited][Surface]
- Bo Sun, et. al., Phys. Rev. B75, 245422(2007)[VASP][Adsorbed][Quntum size effect][Surface energetics][Surface chemical reactivity]
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- S. F. Matar, A. Houari and M. A. Belkhir, Phys. Rev. B75, 245109(2007)[ASW][COOP][COHP][ECOV][VASP][Magnetic]
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- C. Ruberto and B. I. Lundqvist, Phys. Rev. B75, 235438(2007)[DACAPO][Adsorption]
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- J. X. Cao, X. G. Gong and R. Q. Wu, Phys. Rev. B75, 233302(2007)[VASP][Giant piezoresistence][Origin][Nanowire]
- P. U. Jepsen and S. J. Clark, Chemical Physics Letters 442, 275(2007)[CASTEP][Precise ab initio prediction][Terahertz vibrational mode][Crystalline]
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- M. J. Wenzel and G. Steinle-Neumann, Phys. Rev. B75, 214430(2007)[WIEN2k][GGA+U][Nonequivalence][Octahedral site]
- C. Kostoglou, M. Komelj and M. Fähnle, Phys. Rev. B75, 214426(2007)[WIEN97][LSDA+U][XAS][Mixing the core states][Aspherical effective potential]
- R. Sondena, et. al., Phys. Rev. B75, 214307(2007)[Experiment][Theory][VASP][Heat capacity][Lattice dynamics][Calorimetry]
- P. J. Feibelman, Phys. Rev. B75, 214113(2007)[VASP-PAW][Substitutional]
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- E. Bevillon and G. Geneste, Phys. Rev. B75, 214106(2007)[ABINIT][Unstable polar mode][Dielectric constant][Hydrostatic pressure]
- S. Taioli, et. al., Phys. Rev. B75, 214103(2007)[VASP-PAW][EOS][Melting curve]
- U. Schwingenscllögl, Phys. Rev. B75, 212408(2007)[ASW][Zigzag spin-chain]
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- E. Skulason, et. al., Phys. Chem. Chem. Phys., 9, 3241(2007)[DACAPO][Evolution reaction][Electrochemical double layer][Electrode]
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- "Special Section: DFTB Symposium", J. Phys. Chem. A, 111, No. 26, 5607 - 5751(2007)
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- C. Popa, R. A. van Santen and A. P. J. Jansen, J. Phys. Chem. C, 111, 9839(2007)[VASP][Reverse reaction][Surface]
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- Y. Huang, et. al., J. Phys. Chem. C, 111, 9039(2007)[Experiment][Theory][PAW][XRD][Field emission][Single][Doped][Nanowire]
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- D. Jana, et. al., Carbon 45, 1482(2007)[CASTEP][Optical][Single wall nanotube]
- Y. Ma and J. S. Tse, Solid State Communications 143, 161(2007)[PWSCF][Thermal expansion][Isotope]
- J. Jiang, et. al., Solid State Communications 143, 144(2007)[VASP]
- H. J. Gotsis, et. al., Chemical Physics Letters 442, 105(2007)[VASP-PAW][Adsorption][Different surfaces]
- R. Caracas and R. J. Hemley, Chemical Physics Letters 442, 65(2007)[ABINIT][New structures][Dense][Pathway][Polymetric phase]
- X. Xu and H. S. Kang, Chemical Physics Letters 441, 300(2007)[VASP-PAW][Computational evidence][Possible existence][Open]
- S. Ossicini, et. al., Surface Science 601, 2724(2007)[Quantum-ESPRESSO][Doping][Nanocrystal]
- M. Bruno, et. al., Surface Science 601, 2707(2007)[ABINIT][GW][Optical][Nanowire]
- M. Palummo, et. al., Surface Science 601, 2696(2007)[ABINIT][Optical][Low dimensional system][From single particle to many-body approach]
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- S. Hara, et. al., Surface Science 601, 2415(2007)[Experiment][Theory][VASP][STM]
- L. A. Zotti, et. al., Surface Science 601, 2409(2007)[VASP-PAW][STM observation]
- L. Cheng and Q. Ge, Surface Science 601, L65(2007)[VASP-PAW][Substrate][Interaction][Supported][Cluster]
- M. Sharma, R. Resta and R. Car, Phys. Rev. Lett., Vol. 98, No. 24, 247401(2007)[Dipolar correlation][Dielectric permittivity]
- Ji Feng, N. W. Ashcroft and R. Hoffmann, Phys. Rev. Lett., Vol. 98, No. 24, 247002(2007)[VASP-PAW][Indication][Singular structural][Pressure]
- H. J. Xiang and M.-H. Whangbo, Phys. Rev. Lett., Vol. 98, No. 24, 246403(2007)[VASP-PAW][GGA+U][Charge order][Origin of giant magnetocapacitance]
- J. Choi and J. Cho, Phys. Rev. Lett., Vol. 98, No. 24, 246101(2007)[Enhanced stability][1D Molecular line][Terminated][Surface]
- H. Giefers, et. al., Phys. Rev. Lett., Vol. 98, No. 24, 245502(2007)[Experiment][Theory][VASP-PAW][Phonon DOS][Metallic][High pressure]
- Z. Xiuyan, Z. Qiren and L. Tingyu, Solid State Communications 142, 647(2007)[CASTEP][Interstitial][Ion][Spectral][Green luminescence band]
- J. Rogal, K. Reuter and M. Scheffler, Phys. Rev. B75, 205433(2007)[WIEN2k][Surface][Constrained thermodynamics]
- M. De Santis, et. al., Phys. Rev. B75, 205432(2007)[Experiment][Theory][FLAPW][XRD][Magnetic][Surface]
- A. Jiang, et. al., Phys. Rev. B75, 205426(2007)[VASP][Thermal behavior][Supported][Nanoparticle]
- T. Kurita, S. Okada and A. Oshiyama, Phys. Rev. B75, 205424(2007)[TAPP][Energetics][Nanotube][Encapsulation]
- Z. Lin and P. D. Bristowe, Phys. Rev. B75, 205423(2007)[CASTEP][Microscopic characteristics][Interface][Optical coating]
- C. Eames, M. I. J. Probert and S. P. Tear, Phys. Rev. B75, 205420(2007)[Experiment][Theory][CASTEP][Quantitative LEED I-V][Surface][Missing half-order spot][3x1 diffraction pattern]
- H. Ishida, Phys. Rev. B75, 205419(2007)[FLAPW][VASP-PAW][Embedded Green-function][Conductance][Incorporated][Monatomic wire]
- P. E. J. Eriksson, K. Sakamoto and R. I. G. Uhrberg, Phys. Rev. B75, 205416(2007)[Experiment][Theory][WIEN2k][Induced][Dimer reconstruction][Surface][Photoelectron spectroscopy]
- L. Caramella, et. al., Phys. Rev. B75, 205405(2007)[ABINIT][TDDFT][DP][Optical][Real surface][Local-field effect][Surface]
- E. Martinez-Guerra and N. Takeuchi, Phys. Rev. B75, 205338(2007)[Surface reaction]
- M. R. Krause, et. al., Phys. Rev. B75, 205326(2007)[Experiment][Theory][WIEN2k][Electronic structure change][Subsurface][STM]
- J. E. Jaffe, R. A. Bachorz and M. Gutowski, Phys. Rev. B75, 205323(2007)[VASP][Band offset][Magnetic][Epitaxial interface][Monolayer]
- S. Chen, X. G. Gong and S. Wei, Phys. Rev. B75, 205209(2007)[VASP-PAW][Band-structure anomaly][Alloy]
- K. Nakamura, et. al., Phys. Rev. B75, 205205(2007)[FLAPW][LDA+U][Lattice expansion][Stability][Solubility][Substitutionally][Doped]
- I. Lin, et. al., Phys. Rev. B75, 205131(2007)[CPMD][Library][Dispersion-corrected atom-centered potential][GGA]
- S. J. Asadabadi, Phys. Rev. B75, 205130(2007)[WIEN2k][LDA+U][EFG]
- H. Shi, R. Asahi and C. Stampfl, Phys. Rev. B75, 205125(2007)[VASP-PAW][GGA+U][SX-LDA]
- M. Stengel and N. A. Spaldin, Phys. Rev. B75, 205121(2007)[PAW][KSV][Metal-insulator interface][Finite electric field]
- A. Berghout, et. al., Phys. Rev. B75, 205112(2007)[PWSCF][Energy-gap composition dependence][Ternary alloy]
- Li Yang, et. al., Phys. Rev. B75, 201304(R)(2007)[BSE][GW][Enhanced electron-hole interaction][Optical absorption][Nanowire]
- R. Laskowski and N. E. Christensen, Phys. Rev. B75, 201202(R)(2007)[WIEN2k][Pressure-induced delocalization-to-localization transition][Exciton]
- A. Jezierska, et. al., J. Chem. Phys., Vol. 126, No. 20, 205101(2007)[CPMD][Stretching][Envelope][Mean force][Intermolecular][bonded][Vacuum]
- P. P. Kumar, A. G. Kalinichev and R. J. Kirkpatrick, J. Chem. Phys., Vol. 126, No. 20, 204315(2007)[CPMD][Dissociation][Acid][Gas phase energetics and mechanism][Metadynamics]
- S. Gonzalez, C. Sousa and F. Illas, Phys. Chem. Chem. Phys., 9, 2877(2007)[VASP-PAW][Similarity][Difference][Molecular mechanism][Surface][Bimetallic]
- M. Buhl, R. Diss and G. Wipff, Inorg. Chem. 46, 5196(2007)[Gaussian03][CPMD][Coordination mode][Complex]
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- C. Dupont, et. al., J. Phys. Chem. C, 111, 8524(2007)[Experiment][Theory][VASP-PAW][Vibrational][Chemisorption][Surface]
- A. J. Du, S. C. Smith and G. Q. Lu, J. Phys. Chem. C, 111, 8360(2007)[VASP-PAW][Formation][Diffusion][Vacancy]
- L. Antonio, M. M. Barbosa and R. A. van Santen, J. Phys. Chem. C, 111, 8337(2007)[VASP][Activation][Cation]
- M. J. Gladys, et. al., J. Phys. Chem. C, 111, 8331(2007)[Experiment][Theory][FEFF8][CASTEP][Adsorption][Chiral][Surface]
- R. Anez, A. Sierraalta and P. Sautet, J. Phys. Chem. C, 111, 8314(2007)[VASP-PAW][Structural transformation][Ultrathin film][Polarity]
- R. Arita, et. al., Phys. Rev. B75, 174521(2007)[TAPP][NMTO][LDA+DMFT][Pressure][Orbital switch][Superconductor]
- M. d'Astuto, et. al., Phys. Rev. B75, 174508(2007)[Experiment][Theory][PWSCF][Weak anharmonic][Comparative inelastic x-ray scattering][Raman]
- S. Nakashima, et. al., Phys. Rev. B75, 174443(2007)[Experiment][Theory][WIEN2k][XANES][Disordered cation distribution]
- G. Y. Gao, et. al., Phys. Rev. B75, 174442(2007)[WIEN2k][Half-metallic ferromagnetism]
- S. Lounis, et. al., Phys. Rev. B75, 174436(2007)[Noncollinear magnetism][Nanocluster][Surface][Changing the magnetic configuration]
- L. Giacomazzi, C. Massobrio and A. Pasquarello, Phys. Rev. B75, 174207(2007)[Quantum-ESPRESSO][Structural][Vibrational][Vitreous]
- M. C. Gao, A. D. Rollett and M. Widom, Phys. Rev. B75, 174120(2007)[VASP][Lattice stability][Binary]
- Y. Nie and Y. Xie, Phys. Rev. B75, 174117(2007)[ABINIT][Thermodynamics]
- J. Cai and N. Chen, Phys. Rev. B75, 174116(2007)[VASP][Pressure-induced phase transition]
- F. Bottin and G. Zerah, Phys. Rev. B75, 174114(2007)[ABINIT][Formation enthalpy][Monovacancy][Intense laser irradiation]
- L. Fontana, et. al., Phys. Rev. B75, 174112(2007)[Experiment][Theory][Quantum-ESPRESSO][High-pressure][Crystalline][XRD]
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- D. Music, et. al., Phys. Rev. B75, 174102(2007)[VASP][TB-LMTO-ASA47][Ductility]
- Y. Zhang, et. al., Phys. Rev. B75, 174101(2007)[VASP][Weakening][Grain boundary][Segregation][Tensile test]
- I. Galanakis, et. al., Phys. Rev. B75, 172405(2007)[ASW][Half-metallic][Fully compensated ferrimagnet]
- S. C. Hong, J. Il Lee and R. Wu, Phys. Rev. B75, 172402(2007)[FLAPW][Ferromagnetism][Thin film][Quantum well state]
- M. Suewattana, D. J. Singh and M. Fornari, Phys. Rev. B75, 172105(2007)[LAPW]
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- V. M. Silkin, et. al., Phys. Rev. B75, 172102(2007)[Strong variation][Dielectric response][Optical][Pressure]
- V. N. Antonov, et. al., Phys. Rev. B75, 184422(2007)[LMTO][XMCD][LSDA+U]
- J. Osorio-Guillen, et. al., Phys. Rev. B75, 184421(2007)[VASP-PAW][Nonstoichiometry][Source of magnetism][Nonmagnetic][Magnetically interacting cation vacancy][Percolation]
- A. Jung, et. al., Phys. Rev. B75, 184409(2007)[Experiment][Theory][WIEN2k][Cation disorder][Magnetic][Double perovskite]
- E. D. Murray, et. al., Phys. Rev. B75, 184301(2007)[ABINIT][Phonon dispersion relation][Softening][Photoexcited]
- D. Cabaret, F. Mauri and G. S. Henderson, Phys. Rev. B75, 184205(2007)[PARATEC][K-edge XANES]
- A. E. Kissavos, et. al., Phys. Rev. B75, 184203(2007)[FCD-EMTO-CPA][Thermodynamics][Ordered][Disordered][Binary]
- E. Kim, et. al., Phys. Rev. B75, 184115(2007)[Cubic phase]
- K. Nakamura, et. al., Phys. Rev. B75, 184109(2007)[VASP-PAW][Grain boundary sliding]
- G. Vaitheeswaran, et. al., Phys. Rev. B75, 184108(2007)[Experiment][Theory][FP-LMTO][Elastic constant][High-pressure structural transition]
- R. Sondena, et. al., Phys. Rev. B75, 184105(2007)[VASP][Corner- vs face-sharing][Octahedra]
- M. D. Johannes, et. al., Phys. Rev. B75, 180404(R)(2007)[WIEN2k][LMTO-ASA][Formation][Unconventional][VB]
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- S. Pick, P. Legare and C. Demangeat, Phys. Rev. B75, 195446(2007)[DACAPO][Chemisorption][Surface]
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- X. H. Yan, et. al., Phys. Rev. B75, 195442(2007)[CASTEP][Nanotube][Double-walled][Classical cylindrical capacitor]
- B. K. Agrawal, et. al., Phys. Rev. B75, 195421(2007)[ABINIT][water-chain-induced][Nanotube]
- B. K. Agrawal, et. al., Phys. Rev. B75, 195420(2007)[ABINIT][Nanotube][Isolation][Inside single-walled]
- V. Zolyomi, et. al., Phys. Rev. B75, 195419(2007)[Experiment][Theory][VASP][Inhomogeneity][Isotope distribution][Nanotube]
- C. M. Wei and M. Y. Chou, Phys. Rev. B75, 195417(2007)[VASP][Quantum size effect][Film][Critical role]
- G. Bihlmayer, S. Blügel and E. V. Chulkov, Phys. Rev. B75, 195414(2007)[FLEUR][Enhanced Rashba spin-orbit splitting][Surface alloy]
- J. Hafner and D. Spisak, Phys. Rev. B75, 195411(2007)[VASP-PAW][Stability][Low-index surface]
- A. Stroppa, et. al., Phys. Rev. B75, 195335(2007)[PWSCF][Imaging][Defect][Cross-sectional surface]
- S. Cereda and F. Montalenti, Phys. Rev. B75, 195321(2007)[VASP][Next-layer nucleation][Step flow][Rebonded-step surface]
- A. Tejeda, et. al., Phys. Rev. B75, 195315(2007)[Experiment][Theory][VASP][Atomic structure determination][Surface reconstruction]
- S. P. Lepkowski, Phys. Rev. B75, 195303(2007)[VASP][Nonlinear elasticity][Quantum heterostructure]
- F. Ortmann, K. Hannewald and F. Bechstedt, Phys. Rev. B75, 195219(2007)[VASP][Structural][Vibrational]
- G. S. Chang, et. al., Phys. Rev. B75, 195215(2007)[Experiment][Theory][LMTO-ASA][Defect][Magnetism][Doped]
- N. A. Deskins and M. Dupuis, Phys. Rev. B75, 195212(2007)[VASP][DFT+U][Electron transport][Polaron hopping]
- K. Hummer, A. Grüneis and G. Kresse, Phys. Rev. B75, 195211(2007)[VASP-PAW][WIEN2k][Structural]
- R. Khenata, et. al., Phys. Rev. B75, 195131(2007)[WIEN2k][Elastic][OPtical][Filled]
- P. Roura-Bas, V. Vildosola and A. M. Llois, Phys. Rev. B75, 195129(2007)[WIEN2k][LDA-NCA][Evolution][Crystal-field splitting][Alloy]
- C. Franchini, et. al., Phys. Rev. B75, 195128(2007)[VASP-PAW][Ground-state][Multivalent][Hybrid DF]
- J. R. Yates, et. al., Phys. Rev. B75, 195121(2007)[Spectral and Fermi surface properties][Wannier interpolation]
- R. Atta-Fynn and A. K. Ray, Phys. Rev. B75, 195112(2007)[WIEN2k][Full-potential fully relativistic][Chemisorption][Surface]
- H. Momida, et. al., Phys. Rev. B75, 195105(2007)[CIAO][PHASE][UVSOR][Dielectric constant][Amorphous]
- A. N. Enyashin, I. R. Shein and A. L. Ivanovskii, Phys. Rev. B75, 193408(2007)[VASP-PAW][Bending][Tube][Mechanically induced]
- W. L. Scopel, A. J. R. da Silva and A. Fazzio, Phys. Rev. B75, 193203(2007)[VASP][Defect][Interface]
- S. H. Ma, et. al., Chemical Physics Letters 441, 53(2007)[VASP-PAW][Adsorption][Surface]
- M. Digne, et. al., Phys. Chem. Chem. Phys., 9, 2577(2007)[VASP][Vibrational][Exchanged][Surface]
- S. Laubach, et. al., Phys. Chem. Chem. Phys., 9, 2564(2007)[Experiment][Theory][[VASP-PAW][Reduced][Intercalated]
- P. Cabrera-Sanfelix, et. al., J. Phys. Chem. C, 111, 8000(2007)[VASP][Spontaneous emergence][Anion][Surface][Low relative humidity]
- J. Greeley and M. Mavrikakis, J. Phys. Chem. C, 111, 7992(2007)[DACAPO][CI-NEB][Subsurface][Epoxidation]
- D. O. Scanlon, et. al., J. Phys. Chem. C, 111, 7971(2007)[VASP][DFT+U][Surface sensitivity][Doping][Correction for on-site Coulomb interactions]
- N. Lu, et. al., J. Phys. Chem. C, 111, 7933(2007)[VASP][Ultrathin][Passivated][Nanowire]
- H. Jiang, F. Kong and J. Mao, Journal of Solid State Chemistry 180, 1764(2007)[Experiment][Theory][CASTEP][Synthesis][Optical]
- C.-H. Park, et. al., Journal of Solid State Chemistry 180, 1672(2007)[Experiment][Theory][WIEN2k]
- P. H. Tobash and S. Bobev, Journal of Solid State Chemistry 180, 1575(2007)[Experiment][Theory][TB-LMTO-ASA47][COHP][COOP][Synthesis][New polymorph]
- Y. Kubo, et. al., Journal of the Physical Society of Japan, Vol. 76, No. 6, 064711(2007)[Experiment][Theory][FLAPW][Compton profile][Electron momentum density][Low-dimensional layered system]
- T. D. Matsuda, et. al., Journal of the Physical Society of Japan, Vol. 76, No. 6, 064712(2007)[Experiment][Theory][KANSAI-04][TSPACE][Single crystal growth][Fermi surface][dHvA]
- Y. Nishikayama, T. Shishidou and T. Oguchi, Journal of the Physical Society of Japan, Vol. 76, No. 6, 064714(2007)[FLAPW][Fermi surface][Fermi velocity][Superconductivity]
- Science and Technology of Advanced Materials(STAM), Vol. 8, Issue 3, April 2007, Many papers for band calculations
- J. Machacek, et. al., Journal of Non-Crystalline Solids 353, 2025(2007)[VASP-PAW][Doped][Melt]
- V. Cristiglio, et. al., Journal of Non-Crystalline Solids 353, 1789(2007)[Experiment][Theory][VASP-PAW][Liquid]
- P. Crawford and P. Hu, J. Chem. Phys., Vol. 126, No. 19, 194706(2007)[CASTEP][Bond formation][Surface][Kinetic sensitivity][Catalytic reaction]
- M. A. Gomez, et. al., J. Chem. Phys., Vol. 126, No. 19, 194701(2007)[VASP-PAW][Conduction]
- C. Cazorla, et. al., J. Chem. Phys., Vol. 126, No. 19, 194502(2007)[VASP-PAW][WIEN2k][Melting curve][Phase coexistence method]
- Y. Kubota, et. al., J. Chem. Phys., Vol. 126, No. 19, 194303(2007)[VASP][Stability]
- J. Hong, Surface Science 601, 2384(2007)[FLAPW][Magnetic anisotropy][XMCD][Surface alloy]
- A. Hemeryck, et. al., Surface Science 601, 2339(2007)[VASP][NEB][Diffusion][Topmost layer][Kinetics]
- Z. Chafi, N. Keghouche and C. Minot, Surface Science 601, 2323(2007)[VASP-PAW][Interaction][Adsorption][Insertion]
- S. Ishiwata, et. al., Phys. Rev. Lett., Vol. 98, No. 21, 217201(2007)[Hi-LAWP][Two-staged magnetoresistence driven][Ising-like spin sublattice]
- B. R. K. Nanda, S. Satpathy and M. S. Springborg, Phys. Rev. Lett., Vol. 98, No. 21, 216804(2007)[LMTO-ASA][WIEN2k][Electron leakage][Double-exchange ferromagnetism][Interface][Antiferromagnetic insulator]
- A. A. Bonapasta, F. Filippone and G. Mattioli, Phys. Rev. Lett., Vol. 98, No. 20, 206403(2007)[PWSCF][Dangling bond][Isoelectronic-impurity][Complex][Alloy]
- A. Gross and A. Dianat, Phys. Rev. Lett., Vol. 98, No. 20, 206107(2007)[VASP][Dissociation dynamics][Precovered][Surface][Langmuir]
- A. N. Chaika, et. al., Phys. Rev. Lett., Vol. 98, No. 20, 206101(2007)[CASTEP][Atomic row doubling][STM image][Tip][Surface]
- J. Goniakowski, C. Noguera and L. Giordano, Phys. Rev. Lett., Vol. 98, No. 20, 205701(2007)[VASP-PAW][Prediction][Uncompensated polarity][Ultrathin film]
- Q. Lin and J. D. Corbett, J. AM. CHEM. SOC., 129, 6789(2007)[Experiment][Theory][CAESAR][TB-LMTO-ASA47][Development][Icosahedral quasicrystal][Crystalline approximant][Practice via pseudogap electronic tuning]
- L. Miao and J. M. Seminario, J. Chem. Phys., Vol. 126, No. 18, 184706(2007)[VASP-PAW][Structural][Surface]
- C. R. Miranda and G. Ceder, J. Chem. Phys., Vol. 126, No. 18, 184703(2007)[VASP][Complex][Storage]
- K. L. Yao, et. al., Solid State Communications 142, 380(2007)[WIEN2k][Magnetic][Metallic antiferromagnetic]
- C. Zhang, et. al., Solid State Communications 142, 477(2007)[FLAPW][Magnetic][Laves phase]
- C. Yu, et. al., Solid State Communications 142, 536(2007)[CASTEP][Pressure-induced change][Structural][Superconductor]
- X. Dai, et. al., Surface Science 601, 2161(2007)[VASP][Structural]
- A. Filippetti and V. Fiorentini, Phys. Rev. Lett., Vol. 98, No. 19, 196403(2007)[Magnetic ordering][Strain][Spin-Peierls dimerization]
- A. Kietzmann, B. Holst and R. Redmer, Phys. Rev. Lett., Vol. 98, No. 19, 190602(2007)[QMD][VASP-PAW][Nonmetal-to-metal transition][Fluid]
- J. Knudsen, et. al., J. AM. CHEM. SOC., 129, 6485(2007)[Experiment][Theory][DACAPO][STM][Near-surface alloy][Shift][Catalysis]
- R. Maul, et. al., J. Phys. Chem. A, 111, 4370(2007)[VASP-PAW][Excitation]
- S. Miao, et. al., J. Phys. Chem. A, 111, 4242(2007)[VASP-PAW][Local electronic structure]
- C. Zazza, N. Sanna and M. Aschi, J. Phys. Chem. B, 111, 5596(2007)[TD-DFT/PCA/CPMD][Cyanobacterium]
- S. Matsuno, et. al., J. Phys. Chem. C, 111, 7548(2007)[Experiment][Theory][VASP-PAW][Construction][Ternary phase diagram][Anode][Battery]
- E. Mete, et. al., J. Phys. Chem. C, 111, 7539(2007)[VASP-PAW][NWChem][Light-harvesting]
- Ye Xu, et. al., J. Phys. Chem. C, 111, 7446(2007)[DACAPO][Coadsorbed][Adsorption][Diffusion][Surface]
- Y. Zhang, L. Giordano and G. Pacchioni, J. Phys. Chem. C, 111, 7437(2007)[VASP][Composition][Thin film]
- M. Yang, X. Bao and W. Li, J. Phys. Chem. C, 111, 7403(2007)[DACAPO][Adsorption][Formation][Surface]
- J. Zhong and J. B. Adams, J. Phys. Chem. C, 111, 7366(2007)[VASP-PAW][Adsorption][Decomposition][Pathway][Acid][Surface]
- C. R. Ast, et. al., Phys. Rev. Lett., Vol. 98, No. 18, 186807(2007)[Layer-KKR][Giant spin splitting][Surface alloying]
- P. R. L. Markwick and N. L. Doltsinis, J. Chem. Phys., Vol. 126, No. 17, 175102(2007)[CPMD][Ultrafast repair][Irradiated][Nonadiabatic][Photocycle]
- Y. Yoon and S. Shin, Chemical Physics Letters 440, 83(2007)[CPMD][Surface trapped excess electrons][Dynamics][Adsorbed]
- Y. Jia, et. al., Inorg. Chem. 46, 4177(2007)[Experiment][Theory][CASTEP][DMOL3][ADF-BAND][Novel phase][Synthesis][Magnetic]
- M. W. Stoltzfus, et. al., Inorg. Chem. 46, 3839(2007)[Experiment][Theory][CASTEP][TB-LMTO-ASA47][COHP][ELF][Bonding][Lone pairs vs inert pairs]
- A. L. L. East and J. Hafner, J. Phys. Chem. B, 111, 5316(2007)[VASP][SRO][Liquid][Quantum chemical calculation]
- A. Jezierska, et. al., J. Phys. Chem. B, 111, 5243(2007)[CPMD][Anharmonic][Mannich base][Solution]
- S. Komin, et. al., J. Phys. Chem. B, 111, 5225(2007)[CPMD][Hybrid QM/MM][NMR solvent shift][Aqueous solution]
- S. N. Rashkeev, et. al., J. Phys. Chem. C, 111, 7175(2007)[VASP][Induced][Initiation][Corrosion]
- K. Mudiyanselage, M. Trenary and R. J. Meyer, J. Phys. Chem. C, 111, 7127(2007)[Experiment][Theory][VASP][Kinetics][Formation][Dissociation][Surface]
- B. Hinnemann and E. A. Carter, J. Phys. Chem. C, 111, 7105(2007)[VASP-PAW][Adsorption][Surface]
- B. Dai, D. S. Sholl and J. K. Johnson, J. Phys. Chem. C, 111, 6910(2007)[VASP-PAW][NEB][Adsorption][Dissociation][Surface]
- S. Gonzalez, et. al., J. Phys. Chem. C, 111, 6852(2007)[VASP-PAW][Promoting][Selective][Reaction][Bimetallic catalyst]
- S. Fernandez, et. al., J. Phys. Chem. C, 111, 6781(2007)[VASP][Adsorption][Defect-free][Surface]
- L. M. Molina and J. A. Alonso, J. Phys. Chem. C, 111, 6668(2007)[DACAPO][Small][Cluster][Local site reactivity]
- U. Schwingenschlögl and C. Schuster, Chemical Physics Letters 439, 143(2007)[WIEN2k][Geometry effect][Atomic-size][Contact]
- Bo Wu, et. al., Journal of Physics and Chemistry of Solids 68, 570(2007)[VASP-PAW][Structural][Energetic]
- A. Bouhemadou and R. Khenata, Journal of Physics and Chemistry of Solids 68, 549(2007)[CASTEP][Pressure dependence][Elastic][Filled tetrahedral semiconductor]
- M. Pozzo, et. al., J. Chem. Phys., Vol. 126, No. 16, 164706(2007)[PWSCF][NEB][MEP][Dissociation][Surface]
- T. Megyes, et. al., J. Chem. Phys., Vol. 126, No. 16, 164506(2007)[Gaussian03][MD][CPMD][Liquid][Diffraction]
- A. Hemeryck, et. al., Surface Science 601, 2082(2007)[VASP][Active][Etching][Decomposition basic mechanism]
- Y. Chen, M. M. B. Holl and B. G. Orr, Surface Science 601, 1937(2007)[DACAPO][Bonding geometry][Surface pattern development][STM image contrast]
- A. Stirling, M. Bernasconi and M. Parrinello, Phys. Rev. B75, 165406(2007)[CPMD][Defective][Surface]
- Y. L. Li, et. al., Phys. Rev. B75, 165314(2007)[WIEN2k][LDA+U][Magnetic][Interface]
- M. Bertelli, et. al., Phys. Rev. B75, 165312(2007)[Experiment][Theory][Quantum-ESPRESSO][Cleaved][Surface]
- Y. Kim and S. Mi Lee, Phys. Rev. B75, 165304(2007)[VASP][Symmetrizing evolution][Dimer][Tensile-strained][Surface]
- V. N. Antonov, et. al., Phys. Rev. B75, 165114(2007)[LMTO][XMCD][Noncollinear magnetism]
- M. Calandra, A. N. Kolmogorov and S. Curtarolo, Phys. Rev. B75, 144506(2007)[Quantum-ESPRESSO][VASP-PAW][Search for high Tc][Layered]
- D. Karmakar, et. al., Phys. Rev. B75, 144404(2007)[Experiment][Theory][TB-LMTO-ASA][Ferromagnetism][Doped][Nanocrystal]
- K. H. Hassdenteufel, et. al., Phys. Rev. B75, 144115(2007)[VASP-PAW][ELF][Approximant][Decagonal][Quasicrystal]
- L. Zhang, et. al., Phys. Rev. B75, 144109(2007)[PWSCF][High-pressure phase][Predicted][Phonon]
- L. Chioncel, et. al., Phys. Rev. B75, 140406(R)(2007)[NMTO][VCA][LSDA+DMFT][Half-metallic ferromagnetism][Spin polarization]
- F. Zahariev, et. al., Phys. Rev. B75, 140101(R)(2007)[SIESTA][VASP-PAW][Low-pressure metastable phase][Single-bonded polymeric][Helical structure]
- P. Umari and A. Pasquarello, Phys. Rev. Lett., Vol. 98, No. 17, 176402(2007)[Quantum-ESPRESSO][Hyper-Raman spectrum][Vitreous]
- Q. Hu, K. Reuter and M. Scheffler, Phys. Rev. Lett., Vol. 98, No. 17, 176103(2007)[WIEN2k][Gaussian03][Exact treatment][Exchange and correlation][Adsorption puzzle]
- A. M. Black-Schaffer and S. Doniach, Phys. Rev. B75, 134512(2007)[VASP-PAW][RVB][Mean-field d-wave superconductivity]
- J. Teyssier, et. al., Phys. Rev. B75, 134503(2007)[Experiment][Theory][FP-LMTO][Optical][Electron-phonon coupling]
- O. Sipr, et. al., Phys. Rev. B75, 134422(2007)[SPR-KKR][ASA][CPA][XMCD][Interdiffusion][Magnetic moment][Multilayer]
- B. L. Ahuja, et. al., Phys. Rev. B75, 134403(2007)[Experiment][Theory][WIEN97][Magnetic Compton scattering][Ferromagnetic shape-memory alloy]
- A. Alam, et. al., Phys. Rev. B75, 134203(2007)[TB-LMTO-ASR][Phase stability][Disordered hcp alloy]
- A. Alam, S. Ghosh and A. Mookerjee, Phys. Rev. B75, 134202(20079[Quantum-ESPRESSO][Phonon][Disordered alloy][Augmented-space-based approximation][Configuration averaging][Integration]
- J. Cai and N. Chen, Phys. Rev. B75, 134109(2007)[VASP][Microscopic mechanism][Wurtzite-to-rock salt phase transition]
- J. S. Tse, et. al., Phys. Rev. B75, 134108(2007)[Experiment][Theory][VASP-PAW][Structural phase transition][High pressure]
- Y. Yao and J. S. Tse, Phys. Rev. B75, 134104(2007)[Quantum-ESPRESSO][Electron-phonon coupling][High-pressure hcp phase]
- L. L. Boyer, M. J. Mehl and D. Finkenstadt, Phys. Rev. B75, 132103(2007)[VASP-PAW][FLAPW][SCAD][Structural distortion][Test]
- Y. Ferro and A. Allouche, Phys. Rev. B75, 155438(2007)[ABINIT][Interpretation of STM images][Atomic vacancy]
- L. Hultman, et. al., Phys. Rev. B75, 155437(2007)[Experiment][Theory][CASTEP][Interface][Superhard][Nanolaminate][Nanocomposite][Film growth]
- P. A. Ignatiev, et. al., Phys. Rev. B75, 155428(2007)[KKR][Electronic confinement][Stepped][Surface]
- V. Kumar and Y. Kawazoe, Phys. Rev. B75, 155425(2007)[PAW][Gaussian03][Caged cluster][Endohedral doping]
- J. Zhou and J. Dong, Phys. Rev. B75, 155423(2007)[VASP][Vibrational][Single-walled][Nanotube]
- J. Han, et. al., Phys. Rev. B75, 155418(2007)[CPMD][Microstructure][Optical][Amorphous]
- L. M. Woods, S. C. Badescu and T. L. Reinecke, Phys. Rev. B75, 155415(2007)[VASP][Adsorption][Simple][Derivative][Nanotube]
- S. Hong and T. S. Rahman, Phys. Rev. B75, 155405(2007)[VASP][Adsorption][Diffusion][Surface]
- M. Breitholtz, et. al., Phys. Rev. B75, 155403(2007)[Experiment][Theory][PWSCF][Oerlayer resonance][Quantum well state][Surface][ARPES][LEED]
- K. Gaal-Nagy and G. Onida, Phys. Rev. B75, 155331(2007)[ABINIT][TOSCA][Optical][Adatom-dimer-interstitial surface]
- D. R. Bowler and J. H. G. Owen, Phys. Rev. B75, 155310(2007)[VASP][Molecular interaction][Decomposition pathway][Surface]
- L. A. Errico, M. Renteria and H. M. Petrilli, Phys. Rev. B75, 155209(2007)[FLAPW][CP-PAW][Probing structural effect][Doped][EFG]
- S. Joyce, F. Murphy-Armando and S. Fahy, Phys. Rev. B75, 155201(2007)[ABINIT][VCA][p-type alloy][Scattering]
- S. Raj, et. al., Phys. Rev. B75, 155116(2007)[Experiment][Theory][VASP-PAW][High-resolution][ARPES]
- H. Min, et. al., Phys. Rev. B75, 155115(2007)[WIEN2k][Gate induced gap][Bilayer]
- V. Guritanu, et. al., Phys. Rev. B75, 155114(2007)[LMTO][Optical evidence][Heavy charge carrier]
- S. Zh. Karazhanov, et. al., Phys. Rev. B75, 155104(2007)[VASP-PAW][LDA+SIC][LDA+U][Optical]
- M. F. Jensen, et. al., Phys. Rev. B75, 153404(2007)[PWSCF][Thermally induced defect][Lifetime][Electronic surface state]
- A. Ayuela, E. Ogando and N. Zabala, Phys. Rev. B75, 153403(2007)[VASP-PAW][Restored quantum size effect][Overlayer][High coverage]
- J. O. Sofo, A. S. Chaudhari and G. D. Barber, Phys. Rev. B75, 153401(2007)[CASTEP][2D]
- J. Wieferink, P. Krüger and J. Pollmann, Phys. Rev. B75, 153305(2007)[Adsorption][Surface]
- P. Erhart, et. al., Phys. Rev. B75, 153205(2007)[VASP-PAW][LDA(GGA)+U][Indirect vs direct band gap]
- P. Deak, Th. Frauenheim and A. Gali, Phys. Rev. B75, 153204(2007)[FHI96MD][VASP-PAW][GW][Scaled shift correction][Interstitial defect]
- L. Tsetseris and S. T. Pantelides, Phys. Rev. B75, 153202(2007)[VASP][Intercalation][Molecule]
- J. Voss, et. al., J. Phys. Chem. B, 111, 3886(2007)[Experiment][Theory][DACAPO][NEB][Dynamics][Quasielastic neutron scattering]
- B. L. Bhargava and S. Balasubramanian, J. Phys. Chem. B, 111, 4477(2007)[CPMD][Insight][Dynamics][Room-temperature ionic liquid][Mixture]
- K. Leung, I. M. B. Nielsen and I. Kurtz, J. Phys. Chem. B, 111, 4453(2007)[CASP-PAW][Nucleophilic attack]
- J. Frantti, Y. Fujioka and R. M. Nieminen, J. Phys. Chem. B, 111, 4287(2007)[ABINIT][Pressure-induced phase transition][Polarization rotation theory]
- G. Barcaro, et. al., J. Phys. Chem. C, 111, 6095(2007)[Experiment][Theory][PWSCF][STM][LEED][Zigzag-like monolayer][Surface]
- E. Hwang, et. al., J. Phys. Chem. C, 111, 5941(2007)[Experiment][Theory][VASP][STM][Acid][Surface]
- R. Grybos, et. al., J. Phys. Chem. C, 111, 6454(2007)[VASP-PAW][Active site][Exchanged]
- T. C. G. Reusch, et. al., J. Phys. Chem. C, 111, 6428(2007)[Experiment][Theory][VASP][STM][Surface][Doping-induced charge transfer][Isolated][Dangling bond]
- M. Calatayud and C. Minot, J. Phys. Chem. C, 111, 6411(2007)[VASP-PAW][Doping][Catalyst]
- O. Alexiadis, et. al., J. Phys. Chem. C, 111, 6380(2007)[CPMD][FEMD][Atomistic][Self-assembled monolayer][Different metal surfaces][Parametrization][Interaction]
- Q. J. Zhang, J. L. Wang and Z. F. Liu, J. Phys. Chem. C, 111, 6365(2007)[VASP][Precursor][pi-complex][Surface]
- Y. Xie, et. al., J. Phys. Chem. C, 111, 6343(2007)[CASTEP][Stability][Structural][Polar surface]
- M. Cai, et. al., J. Chem. Phys., Vol. 126, No. 15, 154708(2007)[WIEN2k][LSDA+U][Structural][Multiferroic]
- Y. Choe, E. Tsuchida and T. Ikeshoji, J. Chem. Phys., Vol. 126, No. 15, 154510(2007)[FEMTECK][Aqueous][Acid][Solution]
- M. H. Ghatee and Y. Ansari, J. Chem. Phys., Vol. 126, No. 15, 154502(2007)[CPMD][Ionic liquid]
- N. G. Szwacki, A. Sadrzadeh and B. I. Yakobson, Phys. Rev. Lett., Vol. 98, No. 16, 166804(2007)[Quantum-ESPRESSO][Gaussian03][Prediction][Geometry][Stability]
- R. Arita, et. al., Phys. Rev. Lett., Vol. 98, No. 16, 166402(2007)[LMTO][LDA+DMFT(PQMC)][Doped Mott Insulator][Heavy-Fermion behavior]
- A. M. Kolpak, I. Grinberg and A. M. Rappe, Phys. Rev. Lett., Vol. 98, No. 16, 166101(2007)[DACAPO][Polarization][Surface chemistry][Supported][Film]
- G. Barcaro, et. al., Phys. Rev. Lett., Vol. 98, No. 15, 156101(2007)[PWSCF][Epitaxy][Truncation][Overhang][Nanocluster][Adsorbed][Surface]
- H. Lesnard, M. Bocquet and N. Lorente, J. AM. CHEM. SOC., 129, 4298(2007)[VASP-PAW][NEB][Molecule][STM][Pathway][Inelastic spectroscopy simulation]
- M. Kiguchi, et. al., Phys. Rev. Lett., Vol. 98, No. 14, 146802(2007)[Experiment][Theory][DACAPO][Single][Molecule][Connected][Atomic chain]
- S. Xia and S. Bobev, J. AM. CHEM. SOC., 129, 4049(2007)[Experiment][Theory][TB-LMTO][Cation-anion interaction][Structure directing factor][Bonding]
- P. Murugan, et. al., J. Phys. CHem. A, 111, 2778(2007)[VASP-PAW][Structural stability][Size specific stoichiometry][Magic cluster]
- H. Wolff, et. al., J. Phys. CHem. A, 111, 2745(2007)[Experiment][Theory][VASP-PAW][CRYSTAL03][Structural]
- C. Swalina, et. al., J. Phys. CHem. A, 111, 2206(2007)[CPMD][PICPMD][Analysis of nuclear quantum effects][Bonding]
- A. Migliore, et. al., J. Phys. Chem. B, 111, 3774(2007)[MD][PWSCF][Mediated][Electron transfer][Protein redox center]
- E. J. M. Leenders, et. al., J. Phys. Chem. B, 111, 3765(2007)[CPMD][FEMD][QMMMM][Protonation][Photoactive yellow protein]
- M. Yashima, Y. Ando and Y. Tabira, J. Phys. Chem. B, 111, 3609(2007)[Experiment][Theory][VASP-PAW][Electron density][Covalent bonding][Charge transfer]
- O. Isayev, et. al., J. Phys. Chem. B, 111, 3476(2007)[CPMD][Isolated nucleic acid][Planar]
- H. Grönbeck and H. Häkkinen, J. Phys. Chem. B, 111, 3325(2007)[Polymerization][Interface]
- R. Colle, et. al., J. Phys. Chem. B, 111, 2800(2007)[Quantum-Espresso][Optical][Polymer]
- S. Cai, et. al., J. Phys. Chem. C, 111, 5506(2007)[CASTEP][Possible dual-charge-carrier mechanism][Surface conduction]
- S. Kim, D. C. Sorescu and J. T. Yates, Jr., J. Phys. Chem. C, 111, 5416(2007)[Experiment][Theory][VASP][Infrared spectroscopic][Competition][Adsorption site]
- M. Knapp, et. al., J. Phys. Chem. C, 111, 5363(2007)[Experiment][Theory][VASP][Complex interaction][Surface]
- T. K. Todorova, M. V. Ganduglia-Pirovano and J. Sauer, J. Phys. Chem. C, 111, 5141(2007)[VASP-PAW][Metastable]
- H. Kim and J. Cho, J. Phys. Chem. C, 111, 5111(2007)[Chiral adsorption structure][Surface]
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- H. Wen, M. Neurock and H. N. G. Wadley, Phys. Rev. B75, 085403(2007)[VASP][Interfacial stability][Thin film]
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- Z. Huang, et. al., Phys. Rev. B75, 054411(2007)[CASTEP][Low-spin][Predicted]
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- M. Cai, et. al., Surface Science 601, 1345(2007)[WIEN2k][Rumpled relaxation][CLS]
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C. W. M. Castleton, S. Nokbin and K. Hermansson, Surface Science 601, 1218(2007)[VASP-PAW][Correlation][Magnetic][Bond formation]
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- K. C. Lau and R. Pandey, J. Phys. Chem. C, 111, 2906(2007)[VASP][Stability][Atomistically-engineered][2D][Sheet]
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- H. Irie, Y. Maruyama and K. Hashimoto, J. Phys. Chem. C, 111, 1847(2007)[Experiment][Theory][[VASP][Doped][Photocatalyst][Correlation][Photocatalytic activity]
- C. Li and P. Choi, J. Phys. Chem. C, 111, 1747(2007)[CASTEP][MD][Adsorption behavior][Relaxed][Surface]
- Yu Chen, J. Lu and Z. Gao, J. Phys. Chem. C, 111, 1625(2007)[CASTEP][Structural][Nanoscroll][Rolled up][Single][Sheet]
- S. V. Alapati, J. K. Johnson and D. S. Sholl, J. Phys. Chem. C, 111, 1584(2007)[VASP][PHONON][Predicting reaction equilibria][Destabilized][Decomposition reaction][Reversible][Storage]
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- L. Xue, X. Pang and G. Wang, J. Phys. Chem. C, 111, 2223(2007)[STATE][ANEBA][NEB][Preadsorbed][Always acting][Poison][Surface reaction]
- E. F. C. Byrd and B. M. Rice, J. Phys. Chem. C, 111, 2787(2007)[PWSCF][VASP-PAW][Compresseed]
- P. Schravendijk, et. al., J. Phys. Chem. C, 111, 2631(2007)[CPMD][Multiscale modeling][Interaction][Acid][Metal surface]
- P. Vassilev and M. T. M. Koper, J. Phys. Chem. C, 111, 2607(2007)[VASP-PAW][Electrochemical reduction][Surface][Intermediate][Reaction path]
- J. T. Titantah and D. Lamoen, Diamond and Related Materials 16, 581(2007)[WIEN2k][MC][1s energy level][Amorphous][XPS interpretation]
- X. Guo, et. al., Diamond and Related Materials 16, 526(2007)[CASTEP][Hardness]
- V. Oison, Surface Science 601, 1040(2007)[PAW][Bond][Thin film][Molecule]
- I. N. Yakovkin, Surface Science 601, 1001(2007)[ABINIT][DOS][Problem][Valence]
- Q. Tang and Z. Chen, Surface Science 601, 954(2007)[VASP-PAW][Slab model][Adsorption][Flat and stepped]
- A. Jenichen and C. Engler, Surface Science 601, 900(2007)[CASTEP][Substitution][Surface stability]
- D. Music, et. al., Surface Science 601, 896(2007)[VASP][Surface energy]
- D. Segev and C. G. Van de Walle, Surface Science 601, L15(2007)[Surface reconstruction][Polar][Nonpolar]
- Z. Sun, J. Zhou and R. Ahuja, Phys. Rev. Lett., Vol. 98, No. 5, 055505(2007)[VASP][Unique melting behavior][Phase-change][Rewritable data storage]
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- X. He, et. al., Phys. Rev. B75, 045431(2007)[VASP-PAW][TB-SMA][Atomistic mechanism][Interfacial reaction][Asymmetric growth kinetics][Immiscible][Equilibrium]
- M. C. Valero, P. Raybaud and P. Sautet, Phys. Rev. B75, 045427(2007)[VASP-PAW][Nucleation][Cluster][Wetting][Surface]
- K. Lee, J. Yu and Y. Morikawa, Phys. Rev. B75, 045402(2007)[STATE][SIESTA][Comparison of localized basis and plane-wave basis][Organic molecules on metals]
- A. Aburto and E. Orgaz, Phys. Rev. B75, 045130(2007)[VASP-PAW][DFTU(J)]
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- P. Larson, et. al., Phys. Rev. B75, 045114(2007)[FP-LMTO][LSDA+U][Allowing 4f orbitals][Break the cubic symmetry]
- A. Malashevich and D. Vanderbilt, Phys. Rev. B75, 045106(2007)[ABINIT][Polarization]
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- V. Oison, et. al., Phys. Rev. B75, 035428(2007)[Experiment][Theory][PAW][Influence of stress][Bond formation][Network]
- X. G. Xu, et. al., Phys. Rev. B75, 035423(2007)[CASTEP][GGA+U][Modification][Optical][Magnetic][Nanotube][Intercalation]
- T. Hirahara, et. al., Phys. Rev. B75, 035422(2007)[Experiment][Theory][FLEUR][Quantum well state][Ultrathin][Film][ARPES]
- N. G. Szwacki and B. I. Yakobson, Phys. Rev. B75, 035406(2007)[Quantum-ESPRESSO][Energy decomposition analysis][Nanowire]
- V. Bayer, C. Franchini and R. Podloucky, Phys. Rev. B75, 035404(2007)[VASP-PAW][PBE+U][Structural][Magnetic][Surface]
- O. Borck, P. Hyldgaard and E. Schröder, Phys. Rev. B75, 035403(2007)[DACAPO][Adsorption][Surface]
- S. Kr. Bhattacharya and A. Kshirsagar, Phys. Rev. B75, 035402(2007)[VASP-PAW][Structural][Cluster]
- X. Duan, M. Peressi and S. Baroni, Phys. Rev. B75, 035338(2007)[PWSCF][Characterizing][Impurity][Cross-sectional STM image][Surface]
- Q. Wang, Q. Sun and P. Jena, Phys. Rev. B75, 035322(2007)[VASP-PAW][Magnetic][Doped][Surface]
- O. Sharia, et. al., Phys. Rev. B75, 035306(2007)[VASP-PAW][Insulator/insulator interface][Band alignment][Junction]
- K. Nomura, et. al., Phys. Rev. B75, 035212(2007)[Experiment][Theory][VASP][Local coordination structure][Large electron mobility][Amorphous][Semiconductor]
- M. J. van Setten, et. al., Phys. Rev. B75, 035204(2007)[VASP-pAW][GW][Optical][Lightweight]
- M. Sieberer, J. Redinger and P. Mohn, Phys. Rev. B75, 035203(2007)[VASP-PAW][GGA+U][Magnetic][Doped]
- D. Segev, A. Janotti and C. G. Van de Walle, Phys. Rev. B75, 035201(2007)[VASP-PAW][Self-consistent band-gap correction][Modified pseudopotential]
- K. Kadas, et. al., Phys. Rev. B75, 035132(2007)[EMTO][Structural stability]
- Z. V. Pchelkina, et. al., Phys. Rev. B75, 035122(2007)[LMTO][LDA+DMFT(QMC)][Evidence of strong electronic correlation][Spectra]
- G. B. Wilson-Short, et. al., Phys. Rev. B75, 035121(2007)[WIEN2k][Thermoelectric][Layered][Spinel]
- C. Loschen, et. al., Phys. Rev. B75, 035115(2007)[VASP-PAW][LDA+U][GGA+U][Dependence of the effective U parameter]
- S. Lebegue, Phys. Rev. B75, 035110(2007)[VASP][Fermi surface][Superconductor]
- D. A. Andersson, et. al., Phys. Rev. B75, 035109(2007)[VASP-PAW][Modeling][LDA+U formalism]
- L. Chaput, et. al., Phys. Rev. B75, 035107(2007)[WIEN2k][Thermopower][312 MAX phase]
- D. J. Singh, M. Gupta and R. Gupta, Phys. Rev. B75, 035103(2007)[LAPW][Cohesion][Prediction]
- M. Marques, L. K. Teles and L. G. Ferreira, Phys. Rev. B75, 033201(2007)[VASP-PAW][Influence of miscibility][Energy-gap dispersion][Alloy]
- K. Oguchi, et. al., J. AM. CHEM. SOC., 129, 1242(2007)[Experiment][Theory][TAPP][Regioselective cycloaddition reaction][Asymmetric dimer][Surface]
- W. Hsu, et. al., J. Phys. Chem. A, 111, 441(2007)[CASTEP][Adsorption][Cluster]
- J. Hwang, et. al., J. Phys. Chem. C, 111, 1378(2007)[CPMD][Photoelectron spectroscopic][Copolymer][Interface]
- A. Montoya and B. S. Haynes, J. Phys. Chem. C, 111, 1333(2007)[DACAPO][NEB][MEPs][Reaction][Topmost layer][Surface]
- F. Vines, et. al., J. Phys. Chem. C, 111, 1307(2007)[DMol3][VASP-PAW][Adsorption][Surface]
- S. Matsushima, et. al., Journal of Physics and Chemistry of Solids 68, 206(2007)[CASTEP][WIEN2k][Undoped][Doped]
- P. J. T. Joseph and P. P. Singh, Solid State Communications 141, 390(2007)[KKR-ASA][Impurity]
- D. Chen, et. al., Solid State Communications 141, 378(2007)[FLAPW][Site occupation][Intermediate phase]
- Z. J. Chen, H. Y. Xiao and X. T. Zu, Solid State Communications 141, 359(2007)[Structural phase transition]
- A. Boukra, A. Zaoui and M. Ferhat, Solid State Communications 141, 523(2007)[WIEN2k][Ground state structure]
- Y. Dai, et. al., Diamond and Related Materials 16, 353(2007)[ADF][CASTEP][Superconducting transition][Heavily doped]
- A. T. Anghel, et. al., J. Chem. Phys., Vol. 126, No. 4, 044710(2007)[Reaction pathway][Surface]
- M. Nagasaka, et. al., J. Chem. Phys., Vol. 126, No. 4, 044704(2007)[VASP][Dynamic MC][Reaction][Surface][Lateral interaction][Adsorbate]
- A. N. Chantis, et. al., Phys. Rev. Lett., Vol. 98, No. 4, 046601(2007)[TB-LMTO][Tunneling anisotropic magnetoresistance driven][Resonant surface state]
- C. Zazza, et. al., Phys. Rev. Lett., Vol. 98, No. 4, 046401(2007)[PWSCF][Quasi-1D][Chain][Thin film]
- J. Rogal, K. Reuter and M. M. Scheffler, Phys. Rev. Lett., Vol. 98, No. 4, 046101(2007)[WIEN2k][Statistical mechanics][Stability][Subnanometer thin surface][Reactive environment]
- S. Lany and A. Zunger, Phys. Rev. Lett., Vol. 98, No. 4, 045501(2007)[VASP][Dopability][Intrinsic conductivity][Nonstoichiometry][Transparent conducting]
- O. Kostko, et. al., Phys. Rev. Lett., Vol. 98, No. 4, 043401(2007)[Structure determination][Medium-sized][Cluster]
- S. Lei, D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B75, 024512(2007)[RMTA][LAPW][Superconducting][High pressure]
- M. Sieberer, P. Mohn and J. Redinger, Phys. Rev. B75, 024431(2007)[FLAIR]
- R. Lizarraga, L. Nordström and O. Eriksson, Phys. Rev. B75, 024425(2007)[FP-APW+LO][Noncollinear spin state][Alloy]
- B. Rahaman, et. al., Phys. Rev. B75, 024404(2007)[NMTO][Microscopic model][Frustrated][Tetrahedral-based]
- S. Shang, Y. Wang and Z. Liu, Phys. Rev. B75, 024302(2007)[VASP-PAW][ATAT][Phonon][Thermodynamic][Binary system]
- J. Vorberger, et. al., Phys. Rev. B75, 024206(2007)[ABINIT][Mixture][Interior][Giant planet]
- M. Krajci and J. Hafner, Phys. Rev. B75, 024116(2007)[VASP][TB-LMTO][Topologically induced semiconductivity][Icosahedral][Approximant]
- P. Lazar and R. Podloucky, Phys. Rev. B75, 024112(2007)[VASP-PAW][Tension-shear coupling]
- L. Stixrude, et. al., Phys. Rev. B75, 024108(2007)[VASP-PAW][Phase stability][Shear softening][High pressure]
- A. Sanna, et. al., Phys. Rev. B75, 020511(R)(2007)[PWSCF][Anisotropic gap of superconducting]
- R. Pocha, C. Lönert and D. Johrendt, Journal of Solid State Chemistry 180, 191(2007)[Experiment][Theory][WIEN2k][Metal-rich][Topology of the electron density]
- M. L. Liu, et. al., Journal of Solid State Chemistry 180, 62(2007)[Experiment][Theory][TB-LMTO][Synthesis][Optical][Transport]
- T. Sörgel and M. Jansen, Journal of Solid State Chemistry 180, 8(2007)[Experiment][Theory][TB-LMTO-ASA][CRYSTAL][Intercalation][Ambient temperature]
- F. Rieger and A. Mudring, Inorg. Chem. 46, 446(2007)[Experiment][Theory][TB-LMTO-ASA][ICOHP][Phase transition][Influence and origin][Lone pair distortion]
- T. Ikeda, M. Boero and K. Terakura, J. Chem. Phys., Vol. 126, No. 3, 034501(2007)[Ion][Revisited]
- I. Grinberg and A. M. Rappe, Phys. Rev. Lett., Vol. 98, No. 3, 037603(2007)[Nonmonotonic Tc Trend][Ferroelectric][Solid solution]
- C. A. Pignedoli, A. Curioni and W. Andreoni, Phys. Rev. Lett., Vol. 98, No. 3, 037602(2007)[CPMD][Anomalous behavior][Dielectric constant]
- M. Bruno, et. al., Phys. Rev. Lett., Vol. 98, No. 3, 036807(2007)[ABINIT][SELF][Nanowire][Porous][Excitonic effect]
- M. De Raychaudhury, T. Saha-Dasgupta and D. D. Sarma, Phys. Rev. B75, 014443(2007)[TB-LMTO][NMTO][Doped][Pressure]
- P. E. Mijnarends, et. al., Phys. Rev. B75, 014428(2007)[Experiment][Theory][KKR][Magnetic momentum density][Fermi surface][Directional magnetic Compton profile]
- K. Schmalzl, Phys. Rev. B75, 014306(2007)[ABINIT][Volume and pressure dependence][Ground-state][Lattice-dynamical]
- C. Lemell, A. Arnau and J. Burgdörfer, Phys. Rev. B75, 014303(2007)[ABINIT][Determination of Compton profile][Solid surface]
- J. Spitaler, E. Ya. Sherman and C. Ambrosch-Draxl, Phys. Rev. B75, 014302(2007)[WIEN2k][LDA+U][Zone-center phonon][Comprehensive][Raman spectra][Electron-phonon interaction]
- M. Mihalkovic and M. Widom, Phys. Rev. B75, 014207(2007)[VASP-PAW][Cohesive energy][Binary alloy]
- P. Olsson, C. Domain and J. Wallenius, Phys. Rev. B75, 014110(2007)[VASP-PAW][Interaction][Point defect]
- A. K. Verma, et. al., Phys. Rev. B75, 014109(2007)[WIEN2k][VASP-PAW][High-pressure phase]
- K. Matsunaga and A. Kuwabara, Phys. Rev. B75, 014102(2007)[VASP-PAW][Vacancy formation]
- D. J. Siegel, C. Wolverton and V. Ozolins, Phys. Rev. B75, 014101(2007)[VASP-PAW][Reaction energetics]
- S. Khmelevskyi and P. Mohn, Phys. Rev. B75, 012411(2007)[Flair][Relationship][Magnetic][Structural][Thin film][Surface][Bulk]
- T. Iitaka, Phys. Rev. B75, 012106(2007)[CASTEP][Pressure-induced isostructural phase transition][Metal-doped]
- U. Schwingenschlögl and C. Schuster, Chemical Physics Letters 435, 100(2007)[WIEN2k][Transport interface][Chemical bonding]
- S. K. Medeiros, et. al., Chemical Physics Letters 435, 59(2007)[CASTEP][Structural][Optical absorption]
- F. Zheng, et. al., Chemical Physics Letters 435, 24(2007)[CPMD][Interaction][Complex][Cation]
- Y. L. Li, K. L. Yao and Z. L. Liu, Surface Science 601, 876(2007)[WIEN2k][Stability][Magnetic]
- S. C. Jung and M. Ho Kang, Surface Science 601, 852(2007)[VASP][Coadsorption]
- D. F. Johnson, D. E. Jiang and E. A. Carter, Surface Science 601, 699(2007)[VASP-PAW][Magnetism][Adhesion][Interface]
- N. Todorova, M. J. S. Spencer and I. Yarovsky, Surface Science 601, 665(2007)[VASP][Dynamics]
- M. P. Andersson and F. Abild-Pedersen, Surface Science 601, 649(2007)[DACAPO][Induced][Reconstruction][Monatomic step]
- Yi Kong and B. Liu, Journal of the Physical Society of Japan, Vol. 76, No. 2, 024605(2007)[VASP-PAW][Structural][Magnetic][Solid solution][Special quasirandom structure]
- H. Tou, et. al., Journal of the Physical Society of Japan, Vol. 76, No. 2, 024705(2007)[Experiment][Theory][FLAPW][EFG][Heavy fermion supercondoctor][Hyperfine interaction][NMR][Knight shift]
- S. Suzuki and T. Ariizumi, Journal of the Physical Society of Japan, Vol. 76, No. 2, 024707(2007)[FFLCAO][SFLCAO][OVOA]
- K. Sato, P. H. Dederichs and H. Katayama-Yoshida, Journal of the Physical Society of Japan, Vol. 76, No. 2, 024717(2007)[MACHIKANEYAMA2002][Ferromagnetism][Curie temperature][Doped][Dilute magnetic semiconductor]
- K. Leung and C. J. Medforth, J. Chem. Phys., Vol. 126, No. 2, 024501(2007)[VASP-PAW][Gaussian03][Interaction]
- C. N. Rowley and T. K. Woo, J. Chem. Phys., Vol. 126, No. 2, 024110(2007)[CPMD][Generation of initial trajectry][Transition path sampling][Chemical reaction]
- T. Ono and K. Hirose, Phys. Rev. Lett., Vol. 98, No. 2, 026804(2007)[Real-space][Electron-conduction][Bridge]
- A. A. Stekolnikov, et. al., Phys. Rev. Lett., Vol. 98, No. 2, 026105(2007)[VASP][Hexagon versus trimer formation][Nanowire][Surface][Energetics][Quantum conductance]
- S. Wang, et. al., Phys. Rev. Lett., Vol. 98, No. 2, 026101(2007)[Bonding][Interface]
- T. Jeong, Solid State Communications, 141, 329(2007)[FPLO][WIEN2k][Magnetism]
- T. Jeong, Solid State Communications, 141, 316(2007)[FPLO][Magnetism]
- A. Bouhemadou, R. Khenata and F. Zerarga, Solid State Communications, 141, 288(2007)[CASTEP][Prediction][Elastic][Pressure effect][Filled tetrahedral semiconductor]
- Y. Cai, et. al., Solid State Communications, 141, 262(2007)[CASTEP][Infrared reflectance spectrum]
- D. J. Payne, et. al., J. Mater. Chem., 17, 267(2007)[Experiment][Theory][VASP]
- M. Saharay and S. Balasubramanian, J. Phys. Chem. B, 111, 387(2007)[CPMD][Evolution][Intermolecular structure][Dynamics][Supercritical][Pressure]
- Y. Lee, et. al., J. Phys. Chem. C, 111, 1042(2007)[Experiment][Theory][CASTEP][Photocatalyst][Overall][Splitting][Visible light]
- M. L. Drummond, et. al., J. Phys. Chem. C, 111, 966(2007)[VASP-PAW][NWChem][gOpenMol][Surface-adsorbate and adsorbate-adsorbate interactions][Multilayer]
- G. Novell-Leruth, et. al., J. Phys. Chem. C, 111, 860(2007)[VASP-PAW][Surface][Stability][Reactivity][Adsorbed]
- R. Long, Y. Dai and L. Yu, J. Phys. Chem. C, 111, 855(2007)[CASTEP][Structural][Adsorbed][Surface]
- W. Hayami and S. Otani, J. Phys. Chem. C, 111, 688(2007)[CPMD][Surface energy][Growth]
- L. Benco, et. al., J. Phys. Chem. C, 111, 586(2007)[VASP][Adsorption][Exchanged]
- Q, Yan, Q. Zheng and G. Su, J. Phys. Chem. C, 111, 549(2007)[MNDO][Gaussian03][ABINIT][Spectroscopy][Hexagonal monolayer phase][Unconventional]
- G. S. Shafai, et. al., J. CHem. Phys., Vol. 126, No. 1, 014704(2007)[VASP][Interaction][Small][Cluster]
- G. Chen and Y. Kawazoe, J. Chem. Phys., Vol. 126, No. 1, 014703(2007)[VASP][Structural][Cluster]
- S. Ostanin, et. al., Phys. Rev. Lett., Vol. 98, No. 1, 016101(2007)[KKR-CPA][Stabilized][Imitation][New potential High-Tc ferromagnetic spintronics]
- S. Chen, X. G. Gong and S. Wei, Phys. Rev. Lett., Vol. 98, No. 1, 015502(2007)[ABINIT][Superhard pseudocubic][Superlattice]
- S. Yang, J. M. Phillips and L. Ouyang, Phys. Rev. B74, 245424(2006)[VASP-PAW][Geometric][Supported]
- P. V. Avramov, et. al., Phys. Rev. B74, 245417(2006)[VASP][Band-gap unification][Partially][Substituted single-wall][Nanotube]
- M. Lee, et. al., Phys. Rev. B74, 245412(2006)[Geometry][Thermodynamics][Pure][Doped]Cluster]
- Y. Yang, S. Meng and E. G. Wang, Phys. Rev. B74, 245409(2006)[VASP][Adsorption][Surface]
- J. Sun, et. al., Phys. Rev. B74, 245406(2006)[Experiment][Theory][FLEUR][Structural determination][Semimetal surface][LEED analysis]
- B. K. Agrawal, et. al., Phys. Rev. B74, 245405(2006)[ABINIT][Structural][Optical][Ultrathin][Nanowire]
- A. Chakrabarti, P. Kratzer and M. Scheffler, Phys. Rev. B74, 245328(2006)[Surface reconstruction][Atomic ordering][Film]
- E. Choi, J. Kang and K. J. Chang, Phys. Rev. B74, 245218(2006)[Energetics][Doped]
- F. Schmid, et. al., Phys. Rev. B74, 245212(2006)[Experiment][Theory][FHI96SPIN][Deactivation][Donor]
- L. Yang, et. al., Phys. Rev. B74, 245209(2006)[Experiment][Theory][VASP-PAW][WIEN2k][Pressure-induced phase transformation]
- A. Qteish, et. al., Phys. Rev. B74, 245208(2006)[SPHInX][OEPx(cLDA)][GW][Band gap][Effective mass][Deformation potential]
- E. Roman, et. al., Phys. Rev. B74, 245204(2006)[ABINIT][Nonlinear optics][Terahertz regime]
- O. Prytz, O. M. Lovvik and J. Tafto, Phys. Rev. B74, 245109(2006)[Experiment][Theory][VASP][Dielectric function][EELS]
- J. L. Xu and M. van Schilfgaarde, Phys. Rev. B74, 241304(R)(2006)[optimally designed digitally doped]
[2008-][2006][2005][2004][2003][2002][2001][2000][1999][1997-1998][To Guide][Top]