Simple List of New Papers of Band Calculations(2000) [Top]
The author (careful after 11/19,
1997) selects new papers in a field of electronic structure
calculations and related studies.
All titles of a papers' list with the exception of Japanese titles
are deleted because of possibility of copyright problems (11/19,
1997). ("et. al.," --> "et al.")
- New papers [2008-][2007][2006][2005][2004][2003][2002][2001][1999][1997-1998]
- Zhong-Yi Lu, F. Liu, Cai-Zhuang Wang, X. R. Qin, B. S. Swartzentruber, M. G. Lagally and Kai-Ming Ho, Phys. Rev. Lett., Vol. 85, No. 26, 5603(2000)[Unique dynamics][Ad-dimer][Surface]
- M. Hassel, J. Chem. Phys., Vol. 114, No. 1, 530(2001)[DACAPO][Vibrational mode][Surface]
- A. Michaelides and P. Hu, J. Chem. Phys., Vol. 114, No. 1, 513(2001)[Intermediate][Formation reaction][Surface]
- F. Favot, A. D. Corso and A. Baldereschi, J. Chem. Phys., Vol. 114, No. 1, 483(2001)[Adsorbed][Comparison:LDA, GGA-PBE][Surface]
- J. A. Rodriguez, J. Hrbek, M. Kuhn, T. Jirsak, S. Chaturvedi and A. Maiti, J. Chem. Phys., Vol. 113, No. 24, 11284(2000)[CASTEP][Interaction][Metal-metal bonding][Reactivity][Surface]
- C. Jardin, O. Oeckler, H. Mattausch, A. Simon, Jean-Francois Halet, Jean-Yves Saillard and J. Bauer, Inorg. Chem., 39, 5895(2000)[Experiment][Theory][YAeHMOP][Wien97][Synthesis][Characterization][Structural][Arrangement]
- V. Paul-Boncour, M. Gupta, J.-M. Joubert, A. Percheron-Guegan, P. Parent and C. Laffon, J. Mater. Chem., 10, 2741(2000)[Experiment][Theory][LMTO-ASA][XAS[PES][Substitute][Battery]
- A. Taguchi and Y. Hirayama, Solid State Communications 116, 595(2000)[Stable site][Stable charge state]
- A. B. Shick and W. E. Pickett, Phys. Rev. Lett., Vol. 86, No. 2, 300(2001)[FLAPW][Magnetism][Spin-orbit][Superconducting][Pairing]
- M. Dürr, M. B. Raschke, E. Pehlke and U. Höfer, Phys. Rev. Lett., Vol. 86, No. 1, 123(2001)[Sensitive reaction channel][Surface]
- J. Marquez, P. Kratzer, L. Geelhaar, K. Jacobi and M. Scheffler, Phys. Rev. Lett., Vol. 86, No. 1, 115(2001)[Experiment][Theory][PWPP][STM][Stoichiometric][Surface]
- S. Limpijumnong and W. R. L. Lambrecht, Phys. Rev. Lett., Vol. 86, No. 1, 91(2001)[FPLMTO][Homogeneous strain][Deformation path][High pressure phase transition]
- J. Enkovaara, A. Ayuela and R. M. Nieminen, Phys. Rev. B62, 16018(2000)[Wien97][Interlayer coupling][Sandwich]
- N. Ikarashi, K. Watanabe and Y. Miyamoto, Phys. Rev. B62, 15989(2000)[Experiment][Theory][High-resolution][Transmission][Surface][Front]
- K. Kato and T. Uda, Phys. Rev. B62, 15978(2000)[Chemisorption][Surface][SP-GGA]
- H. M. Tütüncü, R. Miotto and G. P. Srivastava, Phys. Rev. B62, 15797(2000)[Phonon][Semiconductor surface]
- Bao-xing Li and Pei-lin Cao, Phys. Rev. B62, 15788(2000)[FPLMTO][Cluster]
- R. H. Miwa and G. P. Srivastava, Phys. Rev. B62, 15778(2000)[Surface]
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- S. Sanvito and N. A. Hill, Phys. Rev. B62, 15553(2000)[SPECTER][Half-metallic]
- T. Nautiyal, S. Auluck, P. Blaha, C. Ambrosch-Draxl, Phys. Rev. B62, 15547(2000)[Wien97][Optic]
- A. N. Yaresko, V. N. Antonov, H. Eschrig, P. Thalmeier and P. Fulde, Phys. Rev. B62, 15538(2000)[LMTO-ASA][LDA+U][Exchange coupling]
- I. Souza, R. M. Martin, N. Marzari, X. Zhao and D. Vanderbilt, Phys. Rev. B62, 15505(2000)[Wannier function][Polarization][Infrared absorption][High pressure]
- S. Scandolo and J. Kahanoff, Phys. Rev. B62, 15499(2000)[Optmal basis set][Periodic system]
- M. Menon, E. Richter and L. Chernozatonskii, Phys. Rev. B62, 15420(2000)[GTBMD]
- X. G. Gong, D. Y. Sun and Xiao-Qian Wang, Phys. Rev. B62, 15413(2000)[Atomic][Shell][Cluster]
- L. Girordano, J. Goniakowski and J. Suzanne, Phys. Rev. B62, 15406(2000)[Reversibility][Dissociation][Surface]
- S. H. Ke, T. Uda and K. Terakura, Phys. Rev. B62, 15319(2000)[Surface][Topography][Reconstruction]
- M. Stengel and A. De Vita, Phys. Rev. B62, 15283(2000)[FPMD][Metal][Lagrangian formulation]
- P. Zhang, V. H. Crespi, E. Chang, S. G. Louie and M. L. Cohen, Nature, Vol. 409, 4 January, 69(2001)[GW][Computational design][Direct-bandgap][Lattice-match]
- G. Frapper, M. Pelissier and J. Hafner, J. Phys. Chem. B, 104, 11972(2000)[VASP][Adsorption][Surface][Formation]
- J. A. Rodriguez, T. Jirsak, M. Perez, S. Chaturvedi, M. Kuhn, L. Gonzalez and A. Maiti, J. Am. Chem. Soc. 122, 12362(2000)[Experiment][Theory][CASTEP][XANES][Reaction][Surface]
- A. C. Jenkins, W. M. Temmerman, R. Ahuja, O. Eriksson, B. Johansson and J. Wills, J. Phys.: Condens. Matter 12, 10441(2000)[FP-LMTO][LMTO-ASA][Interlayer spacing][Magnetic ordering]
- J. Kudrnovsky, V. Drchal, C. Blaas, P. Weinberger, I. Turek and P. Bruno, Phys. Rev. B62, 15084(2000)[TB-LMTO][Perpendicular][Magnetotransport][Multilayer]
- H. Tanaka, H. Harima, T. Yamamoto, H. Katayama-Yoshida, Y. Nakata and Y. Hirotsu, Phys. Rev. B62, 15042(2000)[FLAPW][Magnetism]
- M. Ekman, K. Persson and G. Grimvall, Phys. Rev. B62, 14784(2000)[Lattice dynamics][Thermodynamics]
- B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli and S. Baroni, Phys. Rev. B62, 14750(2000)[Lattice dynamics][High pressure]
- S. Ostanin, A. J. Craven, D. W. McComb, D. Vlachos, A. Alavi, M. W. Finnis and A. T. Paxton, Phys. Rev. B62, 14728(2000)[Experiment][Theory][FEMD][NFP-LMTO][ELNES][Relaxation]
- D. M. Christie and J. R. Chelikowsky, Phys. Rev. B62, 14703(2000)[Structural][Polymorphs]
- J. Dong, J. K. Tomfohr, O. F. Sankey, K. Leinenweber, M. Somayazulu and P. F. McMillan, Phys. Rev. B62, 14685(2000)[VASP][Hardness][Bonded][Nonmolecular]
- S. K. Kwon, J. H. Park and B. I. Min, Phys. Rev. B62, R14637(2000)[LMTO][LSDA+U][Orbital ordering][Spin-state transition][Distortion]
- G. Y. Guo, Phys. Rev. B62, R14609(2000)[LMTO][Giant orbital moment]
- F. Tekia, M. Ferhat and A. Zaoui, Physica B 293, 183(2000)[Band-gap][Bowing]
- S. Serra, S. Iarlori, E. Tosatti, S. Scandolo and G. Santoro, Chemical Physics Letters 331, 339(2000)[Dynamical][Thermal]
- Y. Pouillon and C. Massobrio, Chemical Physics Letters 331, 290(2000)[Molecule][Stability][Bonding][Temperature]
- J. Pierre, K. Kaczmarska and J. Tobola, Eur. Phys. J. B18, 247(2000)[Experiment][Theory][KKR-CPA][Galvanomagnetic][Disordered][Anderson localization][Hall effect][Thermo]
- S. Saha, T. P. Sinha and A. Mookerjee, Eur. Phys. J. B18, 207(2000)[TB-LMTO-ASA][Optic]
- R. Benoist, P. Carra and O. K. Andersen, Eur. Phys. J. B18, 193(2000)[LMTO][Atomic sum rule][X-ray dichroism]
- I. A. Nekrasov, K. Held, N. Blümer, A. I. Poteryaev, V. I. Anisimov and D. Vollhardt, Eur. Phys. J. B18, 55(2000)[TBLMTO][PES][Doped Mott insulator][LDA+DMFT(QMC)]
- Z. Yang and R. Wu, Surface Science 469, 36(2000)[FLAPW][Bonding mechanism][Bimetallic interface]
- A. P. Seitsonen, Y. D. Kim, S. Schwegmann and H. Over, Surface Science 468, 176(2000)[Experiment][Theory][LEED][Comprehensive][Overlayer]
- K. Seino and A. Ishii, Surface Science 467, 177(2000)[Low-coverage]
- J. Oviedo and M. J. Gillan, Surface Science 467, 35(2000)[VASP][Energetics][Vacancy]
- T. Hoshi and T. Fujiwara, Journal of the Physical Society of Japan, Vol. 69, No. 12, 3773(2000)[TB][Order-N][Composite-band][Wannier state]
- H. Ohtani, T. Yamaguchi and F. Yonezawa, Journal of the Physical Society of Japan, Vol. 69, No. 12, 3885(2000)[Nonmetal-metal transition][SDF]
- K. Tagami, N. Sasaki and M. Tsukada, Journal of the Physical Society of Japan, Vol. 69, No. 12, 3937(2000)[TB][Chemical interaction][Nonotube tip][Surface]
- T. Ikeda, M. Sprik, K. Terakura and M. Parrinello, J. Phys. Chem. B, 104, 11801(2000)[CPMD][Elimination][Solid-state reaction][Pressure]
- B. L. Trout, B. H. Suits, R. J. Gorte and D. White, J. Phys. Chem. B, 104, 11734(2000)[CPMD][Molecular motion][Bond][Comparison][NMR]
- Gian-Marco Pignanese, F. De Angelis, S. Melchionna and A. De Vita, J, Am. Chem. Soc. 122, 11963(2000)[CP][Gaussian98][Activ site]
- K. Yoshizawa, T. Yumura, T. Yamada and S. Bandow, J. Am. Chem. Soc. 122, 11871(2000)[CASTEP][Orbital interaction][Interlayer][Slab]
- T. M. Schmidt, J. F. Justo and A. Fazzio, J. Phys.: Condens. Matter 12, 10235(2000)[Stacking fault][Dopant]
- J. F. Justo, A. Fazzio and A. Antonelli, J. Phys.: Condens. Matter 12, 10039(2000)[Dislocation][Core reconstruction]
- G. Csanyi, T. D. Engeness, S. Ismail-Beigi and T. A. Arias, J. Phys.: Condens. Matter 12, 10029(2000)[TB][New physics][Partial dislocation]
- R. W. Nunes and D. Vanderbilt, J. Phys.: Condens. Matter 12, 10021(2000)[TB][Core reconstruction][Partial dislocation]
- S. R. Shannon, B. J. Campbell, H. Metiu and N. P. Blake, J. Chem. Phys., Vol. 113, No. 22, 10215(2000)[VASP][Cation-vacancy][Ordering][Dyhydrated]
- G. Henkelman and H. Jonsson, J. Chem. Phys., Vol. 113, No. 22, 9978(2000)[VASP][Tangent][Nudged elastic band][Energy path][Saddle point]
- G. Henkelman, B. P. Uberuaga and H. Jonsson, J. Chem. Phys., Vol. 113, No. 22, 9901(2000)[VASP][Climbing][Nudged elastic band][Saddle point][Energy path]
- Y. A. Mantz, F. M. Geiger, L. T. Molina, M. J. Molina and B. L. Trout, J. Chem. Phys., Vol. 113, No. 23, 10733(2000)[CPMD][Surface][Disordering][Face]
- S. Izvekov and M. R. Philpott, J. Chem. Phys., Vol. 113, No. 23, 10676(2000)[AIMD][Association]
- E. Degoli, M. Luppi and S. Ossicini, phys. stat. sol. (a) 182, 301(2000)[LMTO-ASA][Undulating][Wire][Dot][Porous]
- M. Rohlfing, M. Polummo, G. Onida and R. Del Sole, Phys. Rev. Lett., Vol. 85, No. 25, 5440(2000)[Optic][Surface]
- M. Pajda, J. Kudrnovsky, I. Turek, V. Drchal and P. Bruno, Phys. Rev. Lett., Vol. 85, No. 25, 5424(2000)[TB-LMTO][Oscillatory][Curie temperature][Ferromagnet]
- T. Konishi, K. Morikawa, K. Kobayashi, T. Mizokawa, A. Fujimori, K. Mamiya, F. Iga, H. Kawanaka, Y. Nishihara, A. Delin and O. Eriksson, Phys. Rev. B62, 14304(2000)[Experiment][Theory][FP-LMTO][XPS][Hybridize][Ferromagnet]
- I. Cabria, M. Deng and H. Ebert, Phys. Rev. B62, 14287(2000)[SPR-KKR][Relativistic][Nuclear spin-lattice relaxation][Ferromagnetic][5d impurity]
- Na Sai and D. Vanderbilt, Phys. Rev. B62, 13942(2000)[Ferroelectric][Antiferrodistortive][Instability]
- L. Zhong, R. Wu, A. J. Freeman and G. B. Olson, Phys. Rev. B62, 13938(2000)[FLAPW][Charge transfer][Intergranular][Embrittlement]
- S. M. Jaya, M. C. Valsakumar and W. Nolting, J. Phys.; Condens. Matter 12, 9857(2000)[TB-LMTO][Temperature-dependent][Quasiparticle][Conduction band][Monolayer]
- M. Springborg, J. Phys.: Condens. Matter 12, 9869(2000)[Wien97][FP-LMTO][LMTO-ASA][Structural]
- Anja-Verena Mudring, J. Nuss, U. Wedig and M. Jansen, Journal of Solid State Chemistry 155, 29(2000)[Experiment][Theory][TB-LMTO-ASA][CRYSTAL98][Mixed valent][Synthese]
- N. Shanthi, P. Mahadevan and D. D. Sarma, Journal of Solid State Chemistry 155, 198(2000)[LMTO-ASA][Spinel]
- A. Magistrato, J. VandeVondele and U. Rothlisberger, Inorg. Chem. 39, 5553(2000)[CPMD][Three- and Four- center][Triply bonded][Stoichiometry]
- A. Filippetti and N. A. Hill, Phys. Rev. Lett., Vol. 85, No. 24, 5166(2000)[PWPP][Magnetic stress][Driving force][Distortion]
- Z. Li and J. S. Tse, Phys. Rev. Lett., Vol. 85, No. 24, 5130(2000)[FP-LMTO][Phonon anomaly][High pressure]
- C. J. Pickard, B. Winkler, R. K. Chen, M. C. Payne, M. H. Lee, J. S. Lin, J. A. White, V. Milman and D. Vanderbilt, Phys. Rev. Lett., Vol. 85, No. 24, 5122(2000)[PWPP][Lanthanide and Actinide Compounds]
- L. Uba, S. Uba, V. N. Antonov, A. N. Yaresko, T. Slezak and J. Korecki, Phys. Rev. B62, 13731(2000)[Experiment][Theory][SPR-LMTO-ASA][Magneto-optical anisotropy]
- R. Miotto, G. P. Srivastava and A. C. Ferraz, Phys. Rev. B62, 13623(2000)[Initial stage][Adsorption][Surface]
- W. R. L. Lambrecht, Phys. Rev. B62, 13538(2000)[LMTO-ASA][GW][Optical][Semimetal][Indirect band gap]
- G. L. W. Hart and A. Zunger, Phys. Rev. B62, 13522(2000)[Wien97][Alloy]
- I. Hase and Y. Nishihara, Phys. Rev. B62, 13426(2000)[KANSAI-94][TSPACE][Excitonic insulator]
- A. Svane, W. M. Temmerman, Z. Szotek, L. Petit, P. Strange and H. Winter, Phys. Rev. B62, 13394(2000)[SIC][Valency]
- V. Theileis and H. Bross, Phys. Rev. B62, 13338(2000)[Relativistic modified APW]
- X. Y. Huang, O. N. Mryasov, D. L. Novikov and A. J. Freeman, Phys. Rev. B62, 13318(2000)[FP-LMTO][Magnetic][CMR][Layered]
- S. Okada and A. Oshiyama, Phys. Rev. B62, R13286(2000)[Magnetic ordering][Wire][Surface]
- S. Wakoh, M. Matsumoto and M. Tokii, J. Phys.: Condens. Matter 12, 9725(2000)[APW][Compton profile][Electron correlation]
- S. Cristol, J. F. Paul, E. Payen, D. Bougeard, S. Clemendot and F. Hutschka, J. Phys. Chem. B, 104, 11220(2000)[VASP][Chemical potential analysis][Surface][Coverage]
- M. Neurock and R. A. van Santen, J. Phys. Chem. B, 104, 11127(2000)[Cluster calc.][PWPP][Bond formation]
- C. Rovira and J. J. Novoa, J. Chem. Phys., Vol. 113, No. 20, 9208(2000)[Acid][Proton transfer]
- P. J. de Pablo, F. Moreno-Herrero, J. Colchero, J. G. Herrero, P. Herrero, A. M. Baro, P. Ordejon, J. M. Soler and E. Artacho, Phys. Rev. Lett., Vol. 85, No. 23, 4992(2000)[SIESTA][Absence][dc-Conductivity][DNA]
- H. Chacham and L. Kleinman, Phys. Rev. Lett., Vol. 85, No. 23, 4904(2000)[Instability][High shear stress]
- J. Akola, M. Manninen, H. Häkkinen, U. Landman, X. Li and Lai-Sheng Wang, Phys. Rev. B62, 13216(2000)[Experiment][Theory][BO-LSD-MD][PES][Cluster]
- A. N. Kholod, A. Saul, J. D. Fuhr, V. E. Borisenko and F. A. d'Avitaya, Phys. Rev. B62, 12949(2000)[Wien97][Quantum films]
- E. Pehlke, Phys. Rev. B62, 12932(2000)[FHI96MD][Reactive][Dissociative adsorption][Surface]
- P. Larson, S. D. Mahanti and M. G. Kanatzidis, Phys. Rev. B62, 12754(2000)[FLAPW][Stability]
- G. B. Grad, P. Blaha, J. Luitz, K. Schwarz, A. F. Guillermet and S. J. Sferco, Phys. Rev. B62, 12743(2000)[Wien97][Chemical bonding][Phase transition]
- B. Sanyal and S. K. Bose, Phys. Rev. B62, 12730(2000)[TB-LMTO-CPA][Thermal][Magnetic][Ternary][Invar alloy]
- R. Chitra and G. Kotliar, Phys. Rev. B62, 12715(2000)[Dynamical mean-field theory][LMTO]
- M. A. Barral and A. M. Llois, Phys. Rev. B62, 12688(2000)[Wien97][Linear defect][Surface][Appearance][Disappearance]
- T. Yildirim, O. Gülseren, C. Kilic and S. Ciraci, Phys. Rev. B62, 12648(2000)[CASTEP][Pressure][Interlinking][Nanotube]
- A. Gambirasio, M. Bernasconi, G. Benedek and P. L. Silvestrelli, Phys. Rev. B62, 12644(2000)[CPMD][TB][Laser][Transformation]
- C. Rey, M. M. G. Alemany, O. Dieguez and L. J. Gallego, Phys. Rev. B62, 12640(2000)[SIESTA][Geometry][Magnetic][Cluster]
- V. Perebeinos, P. B. Allen and M. Weinert, Phys. Rev. B62, 12589(2000)[Self-trapped exciton]
- H. Overhof and U. Gerstmann, Phys. Rev. B62, 12585(2000)[LMTO-ASA][Spatial][Particle density]
- Y. C. Zhou, H. Y. Dong, X. H. Wang and S. Q. Chen, J. Phys.: Condens. Matter 12, 9617(2000)[LMTO-ASA][Layered ternary]
- Q. Ma, K. Klier, H. Cheng, J. W. Mitchell and K. S. Hayes, J. Phys. Chem. B, 104, 10618(2000)[Wien97][Catalyst][Support][Low coverage][Surface]
- Y. Miyamoto and O. Sugino, SOLID STATE PHYSICS, Vol. 35, No. 12, 947(2000)[TDDFT][Atomic motion][Non-adiabatic][Excitation](in Japanese)
- N. L. Doltsinis and M. Sprik, Chemical Physics Letters 330, 563(2000)[TDDFT][CPMD][Excitation][Plane-wave]
- V. A. Sashin, M. A. Bolorizadeh, A. S. Kheifets and M. J. Ford, J. Phys.: Condens. Matter 12, 9407(2000)[Experiment][Theory][FP-LMTO][Electron momentum spectroscopy]
- J. A. Rodriguez, T. Jirsak, Jae-Yong Kim, J. Z. Larese and A. Maiti, Chemical Physics Letters 330, 475(2000)[Experiment][Theory][CASTEP][DMol3][Photoemission][Surface]
- M. Sulpizi and P. Carloni, J. Phys. Chem. B, 104, 10087(2000)[CPMD][Protein]
- D. Kim and M. L. Klein, J. Phys. Chem. B, 104, 10074(2000)[CPMD][Superacid][Solution]
- V. Tozzini, F. Buda and A. Fasolino, Phys. Rev. Lett., Vol. 85, No. 21, 4554(2000)[Spontaneous formation][Stability][Cluster]
- J. Izquierdo and C. Demangeat, Phys. Rev. B62, 12287(2000)[TB-LMTO][Magnetic][Monolayer][Surface]
- A. Yu. Dobin, W. Duan and R. M. Wentzcovitch, Phys. Rev. B62, 11997(2000)[Magnetostructural effect][Phase transition][Pressure]
- H. Wu, Phys. Rev. B62, R11953(2000)[LCAO][LSDA+U][High-spin][Charge-ordering]
- G. Bihlmayer, T. Asada and S. Blügel, Phys. Rev. B62, R11937(2000)[FLAPW][Magnetic][Surface]
- T. Shisidou and T. Oguchi, Phys. Rev. B62, 11747(2000)[FLAPW][SOI][Prediction][Magnetic anisotropy]
- A. Filippetti and W. E. Pickett, Phys. Rev. B62, 11571(2000)[Double-exchange-driven][Spin pairing][Surface]
- D. Hobbs, G. Kresse and J. Hafner, Phys. Rev. B62, 11556(2000)[PAW][Fully unconstrained noncolinear][Magnetism]
- A. I. Lichtenstein, R. O. Jones, S. de Gironcoli and S. Baroni, Phys. Rev. B62, 11487(2000)[CPMD][Anisotropic][Thermal expansion]
- F. J. Ribeiro and M. L. Cohen, Phys. Rev. B62, 11388(2000)[Prediction][High-pressure]
- T. P. Crane and B. P. Cowan, Phys. Rev. B62, 11359(2000)[Wien97][Magnetic relaxation][Adorbed]
- J. B. Liu, G. W. Yang, B. X. Liu, G. Kresse and J. Hafner, Phys. Rev. B62, 11277(2000)[VASP][Metastable state][Predict]
- S. Kim, D. Nguyen-Mahn, G. D. W. Smith and D. G. Pettifor, Philosophical Magazine A, Vol. 80, No. 11, 2489(2000)[Experiment][Theory][TB-LMTO-ASA][XRD][Site
preference][Intermetallic]
- I. B. S. Banu, M. Rajagopalan and G. Vaitheeswaran, Solid State Communications 116, 451(2000)[TB-LMTO][Bonding][Intermetallic]
- M. Cardona and N. E. Christensen, Solid State Communications 116, 421(2000)[LMTO][Spin-orbit splitting]
- S. Massidda, R. Monnier and E. Stoll, Eur. Phys. J. B 17, 645(2000)[FLAPW][Narrow-band]
- K. Takemura, U. Schwarz, K. Syassen, M. Hanfland, N. E. Christensen, D. L. Novikov and I. Loa, Phys. Rev. B62, R10603(2000)[Experiment][Theory][High pressure][Phase]
- C. M. Chang, C. M. Wei and S. P. Chen, Surface Science 465, 65(2000)[VASP][Dynamical][Trimer]
- G. Canto and R. de Coss, Surface Science 465, 59(2000)[TB]
- W. Lu, W. G. Schmidt, E. L. Briggs and J. Bernholc, Phys. Rev. Lett., Vol. 85, No. 20, 4381(2000)[Real space][Optical anisotropy][Two-adlayer][Asymmetric dimer][Surface]
- N. Narita, S. Nagai, S. Suzuki and K. Nakao, Phys. Rev. B62, 11146(2000)[FP-LCAO][Three dimensional]
- N. Papanikolaou, B. Nonas, S. Heinze, R. Zeller and P. H. Dederichs, Phys. Rev. B62, 11118(2000)[FP-KKR][STM][Spectra][Impurity][Surface]
- D. B. Migas and L. Miglio, Phys. Rev. B62, 11063(2000)[VASP][Band-gap modification][Distortion][Epitaxial]
- K. Lüdge, P. Vogt, O. Pulci, N. Esser, F. Bechstedt and W. Richter, Phys. Rev. B62, 11046(2000)[Experiment][Theory][Reconstruction][STM]
- J. Coutinho, R. Jones, P. R. Briddon and S. Öberg, Phys. Rev. B62, 10824(2000)[Defect][Vibration][Gaussian orbital]
- J. Augustin, V. Eyert, Th. Böker, W. Frentrup, H. Dwelk, C. Janowitz and R. Manzke, Phys. Rev. B62, 10812(2000)[ASW][Layered compound]
- M. Fuentes-Cabrera, J. Dong and O. Sankey, Thin Solid Films 373, 19(2000)[VASP][Vibrational][Phase transition]
- D. Nguyen-Manh, D. G. Pettifor and V. Vitek, Phys. Rev. Lett., Vol. 85, No. 19, 4136(2000)[Analytical Environment-Dependent TB][Bond integrals]
- C. Z. Wang, K. M. Ho, M. D. Shirk and P. A. Molian, Phys. Rev. Lett., Vol. 85, No. 19, 4092(2000)[Environment-dependent TB][Laser-induced][Surface]
- P. Ghosez and X. Gonze, J. Phys.: Condens. Matter 12, 9179(2000)[Band-by-Band][Decomposition][Born effective charge]
- Li-Chuan Tang, Chen-Shiung Chang and J. Y. Huang, J. Phys.: Condens. Matter 12, 9129(2000)[CASTEP][Optic]
- W. H. Xie, D. S. Xue and F. S. Li, J. Phys.: Condens. Matter 12, 9061(2000)[FP-LMTO][Local coordination][[Magnetic]
- Y. Kong and O. Jepsen, J. Phys.: Condens. Matter 12, 8973(2000)[Linear-response LMTO][Lattice vibration][Instability][Phase transition]
- J. Xie, S. P. Chen, H. V. Brand and R. L. Rabie, J. Phys.: Condens. Matter 12, 8953(2000)[High pressure][Thermodynamic][Magnetic]
- S. D. Kenny, I. Goldfarb, E. Akhmatskaya and G. A. D. Briggs, Surface Science 465, 259(2000)[CASTEP][Reconstruction]
- G. S. Hwang, Surface Science 465, L789(2000)[CPMD][Channel][Dimer flipping]
- Journal of the Japanese Association for Crystal Growth, Special Issue: Frontiers of Thin Film Crystal Growth for the New Millennium, Vol. 27, No. 4, 2000, section:Theory of Crystal Growth, there are some reports of theoretical calculations(in Japanese).
- S. Ishibashi, Materia Japan, Vol. 39, No. 10, 824(2000)[Low-dimensional][Organic conductor][Compton][PWPP](in Japanese)
- A. Sakuma, Materia Japan, Vol. 39, No. 10, 796(2000)[TB-LMTO][CPA][Antiferromagnetic][Alloy](in Japanese)
- E. Bylaska, R. Kawai and J. H. Weare, J. Chem. Phys., Vol. 113, No. 15, 6096(2000)[From small to large][Aromatic][Peierls][Ring]
- I. V. Kityk, M. Makowska-Janusik and A. Majchrowski, phys. stat. sol. (b) 221, 815(2000)[NCPP+LCAO][Non-stoichiometric][Defect][Electrooptic]
- B. Sanyal, phys. stat. sol. (b) 221, 713(2000)[TB-LMTO-ASA][Magnetism][Stacked multilayer]
- J. Galan and M. Alouani, phys. stat. sol. (b) 221, 681(2000)[LMTO-ASA][Resonant photoemission]
- A. L. Ivanovskii, N. I. Medvedeva, O. Yu. Kontsevoi and G. P. Shveikin, phys. stat. sol. (b) 221, 647(2000)[FP-LMTO][Cohesive]
- O. Pulci, K. Lüdge, W. G. Schmidt and F. Bechstedt, Surface Science 464, 272(2000)
- N. D. McClenaghan, P. Hu and C. Hardacre, Surface Science 464, 223(2000)[CASTEP][Relaxation][Reactivity]
- D. R. Jennison and A. Bogicevic, Surface Science 464, 108(2000)[VASP][Ultrathin][Film][Sublattice][Adhesion]
- E. W. Hansen and M. Neurock, Surface Science 464, 91(2000)[FP-based MC]
- G. Vaitheeswaran, J. B. S. Banu and M. Rajagopalan, Solid State Communications 116, 401(2000)[TB-LMTO-ASA][Superconducting][Transition temperature][High pressure]
- M. V. Fernandez-Serra, J. Junquera, C. Jelsch, C. Lecomte and E. Artacho, Solid State Communications 116, 395(2000)[Siesta][Peptide bond]
- M. Abu-Jafar, A. I. Al-Sharif and A. Qteish, Solid State Communications 116, 389(2000)[FLAPW][PWPP][Phase transformation][High pressure]
- L. Petit, A. Svane, W. M. Temmerman and Z. Szotek, Solid State Communications 116, 379(2000)[Valence][SIC][Spin-orbit coupling]
- Sung-Hoon Lee, W. Moritz and M. Scheffler, Phys. Rev. Lett., Vol. 85, No. 18, 3890(2000)[fhi98md][Novel surface geometry]
- K. Carling, G. Wahnström, T. R. Mattsson, A. E. Mattsson, N. Sandberg and G. Grimvall, Phys. Rev. Lett., Vol. 85, No. 18, 3862(2000)[Vacancy][FP calc. - Experiment]
- C. Cheng, K. Kunc and M. H. Lee, Phys. Rev. B62, 10409(2000)[CASTEP][Surface][Relaxation][Longitudinal][Dipole moment]
- W. Orellana and H. Chacham, Phys. Rev. B62, 10135(2000)[Energetics][Impurity][Interaction][Vacancy]
- I. Minar, V. Popescu and H. Ebert, Phys. Rev. B62, 10051(2000)[SPR-KKR][Relativistic][Spin-resolved][CVV][AES]
- L. Kronik, I. Vasiliev and J. R. Chelikowsky, Phys. Rev. B62, 9992(2000)[Real space][Temperature][Polarizability][Cluster]
- Jun-Hyung Cho, J. M. Park and K. S. Kim, Phys. Rev. B62, 9981(2000)[Intermolecular][Dissociation][Surface]
- A. J. R. da Silva, A. Janotti, A. Fazzio, R. J. Baierle and R. Mota, Phys. Rev. B62, 9903(2000)[Self-interstitial][Defect]
- Z. Li and J. S. Tse, Phys. Rev. B62, 9900(2000)[VASP][High pressure][Structural transformation]
- S. Okada, M. Igami, K. Nakada and A. Oshiyama, Phys. Rev. B62, 9896(2000)[Border state][Heterosheet]
- Horng-Tay Jeng and Chen-Shiung Hsue, Phys. Rev. B62, 9876(2000)[Relativistic][Interconfigurational energy][RLSD][RGGA][Atom]
- A. N. Andriotis, M. Menon and G. E. Froudakis, Phys. Rev. B62, 9867(2000)[TBMD][Contrasting bonding][3d]
- M. V. R. Rao, V. G. Sathe, D. Sornadurai, B. Panigrahi and T. Shripathi, Journal of Physics and Chemistry of Solids 61, 1989(2000)[Experiment][Theory][TB-LMTO-ASA][UPS][XRD][Metal to insulator transition]
- E. Fois, A. Gamba and G. Tabacchi, Chemical Physics Letters 329, 1(2000)[CPMD][Intracage][Oxidation]
- B. Palanivel, R. S. Rao, B. K. Godwal and S. K. Sikka, J. Phys.: Condens. Matter 12, 8831(2000)[FP-LMTO][Stability][Phase][High pressure]
- O. I. Velikokhatnyi, S. V. Eremeev, I. I. Naumov and A. I. Potekaev, J. Phys.: Condens. matter 12, 8825(2000)[FP-LMTO][Long-period]
- Y. Ishii and T. Takanaga, Journal of the Physical Society of Japan, Vol. 69, No. 10, 3334(2000)[Dynamics][Liquid alloy][Eutectic point]
- H. Yamada, K. Terao, H. Shimizu, D. Katagiri and S. Takagi, Journal of the Physical Society of Japan, Vol. 69, No. 10, 3397(2000)[LMTO-ASA][Ferromagnetic][Antiferromagnetic]
- T. Takahashi, E. J. Wu and G. Ceder, J. Mater. Res., Vol. 15, No. 10, 2061(2000)[VASP][Order-disorder transition][Microwave][Dielectric]
- R. P. Gupta, G. Martin, S. Lanteri, P. Maugis and M. Guttmann, Philosophical Magazine A, Vol. 80, No. 10, 2393(2000)[LMTO-ASA][Precipitation][Interstitial-free][Ferritic]
- B. Yu. Yavorsky, I. Mertig, A. Ya. Perlov, A. N. Yaresko and V. N. Antonov, Phys. Rev. B62, 9586(2000)[LMTO][Noncolinear][Angular dependence][GMR][Superlattice]
- D. Spisak and J. Hafner, Phys. Rev. B62, 9575(2000)[VASP][Magnetism][Overlayer][Surface]
- A. Ernst, G. van der Laan, W. M. Temmerman, S. S. Dhesi and Z. Szotek, Phys. Rev. B62, 9543(2000)[KKR][Magnetic moment][Thin film]
- H. Häkkinen, R. N. Barnett, A. G. Scherbakov and U. Landman, J. Phys. Chem. B, 104, 9063(2000)[BO-LSD-MD][Nanowire][Chain][Formation][Conductance]
- B. J. Jesson and P. A. Madden, J. Chem. Phys., Vol. 113, No. 14, 5924(2000)[OF-AIMD][KS-AIMD][Melting point][Thermodynamic]
- B. J. Jesson and P. A. Madden, J. Chem. Phys., Vol. 113, No. 14, 5935(2000)[OF-AIMD][Solid-liquid interface][Dynamics]
- M.-L. Doublet, S. Remy and F. Lemoigno, J. Chem. Phys., Vol. 113, No. 14, 5879(2000)[LMTO-ASA][Chemical bond]
- S. Tsunekawa, K. Ishikawa, Z.-Q. Li, Y. Kawazoe and A. Kasuya, Phys. Rev. Lett., Vol. 85, No. 16, 3440(2000)[Experiment][Theory][XPS][Anomalous lattice expansion][Nanoparticle]
- C. Franchini, S. Massidda, A. Continenza and A. Gauzzi, Phys. Rev. B62, 9163(2000)[FLAPW]
- N. N. Lathiotakis, B. L. Györffy, E. Bruno and B. Ginatempo, Phys. Rev. B62, 9005(2000)[KKR-CPA][Oscillatry exchange coupling][Phases][Asymptotic analysis]
- L. Yue, R. Sabiryanov, E. M. Kirkpatrick and D. L. Leslie-Pelecky, Phys. Rev. B62, 8969(2000)[Experiment][Theory][LMTO][XRD][Magnetic][Disorder]
- S. Saha, T. P. Sinha and A. Mookerjee, Phys. Rev. B62, 8828(2000)[TB-LMTO-ASA][Chemical bonding][Optic][Paraelectric]
- N. A. Hill and U. Waghmare, Phys. Rev. B62, 8802(2000)[Strain-electronic interplay][Stress][Temperature][Piezoelectric]
- F. Buda, P. Giannozzi and F. Mauri, J. Phys. Chem. B, 104, 9048(2000)[Chemical shift][NMR]
- L. Petit, S. V. Beiden, W. M. Temmerman, Z. Szotek, G. M. Stocks and G. A. Gehring, J. Phys.: Condens. Matter 12, 8439(2000)[Screeend real space KKR][Relativistic][Magnetic]
- Q. Sun, M. Sakurai, Q. Wang, J. Z. Yu, G. H. Wang, K. Sumiyama and Y. Kawazoe, Phys. Rev. B62, 8500(2000)[VASP][Magic][Cluster]
- A. Bergara, J. B. Neaton and N. W. Ashcroft, Phys. Rev. B62, 8494(2000)[VASP][PAW][Paring][pi-bonding][Nonlocality][Dense][Monolayer]
- M. F. G. Hedouin and P. J. Rous, Phys. Rev. B62, 8473(2000)[Layer-KKR][Adatom][Surface resistivity][Wind force][Electromigration]
- N. Kobayashi, M. Brandbyge and M. Tsukada, Phys. Rev. B62, 8430(2000)[RTM][ECD][Transport][Monatomic][Wire]
- D. Wu, W. K. Lau, Z. Q. He, Y. J. Feng, M. S. Altman and C. T. Chan, Phys. Rev. B62, 8366(2000)[Experimental][Theory][PWPP][LEED][LEEM][Ordered alloying][Surface]
- D. R. Alfonso, J. A. Snyder, J. E. Jaffe, A. C. Hess and M. Gutowski, Phys. Rev. B62, 8318(2000)[GAPSS][VASP][Opposite rumpling][Surface]
- G. Kresse, Phys. Rev. B62, 8295(2000)[VASP][Dissociation][Sticking][Surface]
- Zhong-Yi Lu, Cai-Zhuang Wang and Kai-Ming Ho, Phys. Rev. B62, 8104(2000)[Correlated piecewise][Diffusion][Ad-dimer][Surface]
- W. G. Schmidt, S. Mirbt and F. Bechstedt, Phys. Rev. B62, 8087(2000)[Real space][Finite-difference][Surface phase][Reconstruction][Surface]
- F. Bechstedt, U. Grossner and J. Furthmüller, Phys. Rev. B62, 8003(2000)[VASP][Dynamics][Polarization]
- S. Kohiki, M. Arai, H. Yoshikawa, S. Fukushima, M. Oku and Y. Waseda, Phys. Rev. B62, 7964(2000)[Experiment][Theory][Wien97][Core-level][Photoemission][Satellite]
- S. Huotari, K. Hämäläinen, S. Manninen, S. Kaprzyk, A. Bansil, W. Caliebe, T. Buslaps, V. Honkimäki and P. Suortti, Phys. Rev. B62, 7956(2000)[Experiment][Theory][KKR][Compton][Energy dependence]
- Shang-Di Mo and W. Y. Ching, Phys. Rev. B62, 7901(2000)[OLCAO][Core-hole][Electron energy-loss][Near-edge]
- S. Ishibashi and M. Kohyama, Phys. Rev. B62, 7839(2000)
- L. M. Woods, Phys. Rev. B62, 7833(2000)[Wien97]
- Yu. N. Gornostyrev, M. I. Katsnelson, N. I. Medvedeva, O. N. Mryasov, A. J. Freeman and A. V. Trefilov, Phys. Rev. B62, 7802(2000)[FPLMTO][Defect][Mechanical]
- F. H. M. van Roon, C. Massobrio, E. de Wolff and S. W. de Leeuw, J. Chem. Phys., Vol. 113, No. 13, 5425(2000)[Liquid]
- G. T. de Laissardiere and D. Mayou, Phys. TRev. Lett., Vol. 85, No. 15, 3273(2000)[LMTO-ASA][Magnetism][Quasicrystal]
- A. N. Andriotis, M. Menon and G. Froudakis, Phys. Rev. Lett., Vol. 85, No. 15, 3193(2000)[TBMD][Catalytic][Formation][Nanotube]
- M. Boero, K. Terakura, T. Ikeshoji, C.C. Liew and M. Parrinello, Phys. Rev. Lett., Vol. 85, No. 15, 3245(2000)[CPMD][Dipole moment][Supercritical]
- L.-M. Peng, Z. L. Zhang, Z. Q. Xue, Q. D. Wu, Z. N. Gu and D. G. Pettifor, Phys. Rev. Lett., Vol. 85, No. 15, 3249(2000)[TBMD][Stability][Nanotube]
- S. Higai and T. Ohno, Phys. Rev. B62, R7711(2000)[Initial reaction process][Surface]
- D. Gall, J. D'Arcy-Gall and J. E. Greene, Phys. Rev. B62, R7723(2000)[VASP][Epitaxial][Surface]
- C. Ratsch, W. Barvosa-Carter, F. Grosse, J. H. G. Owen and J. J. Zinck, Phys. Rev. B62, R7719(2000)[fhi98md][Surface][Reconstruction][STM]
- J. S. Braithwaite, C. R. A. Catlow, J. H. Harding and J. D. Gale, Phys. Chem. Chem. Phys., 2, 3841(2000)[VASP][GULP][High voltage][Cathode]
- A. Jezierski, J. Phys.: Condens. Matter 12, 8127(2000)[TB-LMTO-ASA][Vacancy][Alloy]
- S.Munejiri, F. Shimojo and K. Hoshino, J. Phys.: Condens. Matter 12, 7999(2000)[Photo-induced][Structural change][Liquid]
- C. L. Fu and X. Wang, Philosophical Magazine Letters, Vol. 80, No. 10, 683(2000)[FLAPW][Thermal expansion][Compound]
- Ch. Konvicka, Y. Jeanvoine, E. Lundgren, G. Kresse, M. Schmid, J. Hafner and P. Varga, Surface Science 463, 199(2000)[Experiment][Theory][VASP][STM][AES][LEIS][XPD][Subsurface alloy][Formation]
- H. Kawanowa, K. Yamamoto, S. Ohtani, K. Kobayashi, Y. Gotoh and R. Souda, Surface Science 463, 191(2000)[Experiment][Theory][PWPP][DX-Xa][RHEED][ARUPS]
- P. J. Feibelman, Surface Science 463, L661(2000)[VASP][Step][Kink][Formation]
- N. Lorente and M. Persson, Phys. Rev. Lett., Vol. 85, No. 14, 2997(2000)[DACAPO][Single molecule][Vibration][Spectroscopy][Microscopy]
- P. van Gelderen, P. A. Bobbert, P. J. Kelly and G. Brocks, Phys. Rev. Lett., Vol. 85, No. 14, 2989(2000)[Parameter-free][Quasiparticle][GW]
- S. Okada, A. Oshiyama and S. Saito, Phys. Rev. B62, 7634(2000)[NFE state][Nanotube]
- T. Yildirim, S. Ciraci, C. Kilic and A. Buldum, Phys. Rev. B62, 7625(2000)[CASTEP][Doped derivative]
- M. Capone, M. Fabrizio, P. Giannozzi and E. Tosatti, Phys. Rev. B62, 7619(2000)[Metal-nonmagnetic][Mott-Jahn-Teller insulator transition]
- N. Park and J. Ihm, Phys. Rev. B62, 7614(2000)[Mechanical stability][Haneycomb lattice]
- V. S. Stepanyuk and W. Hergert, Phys. Rev. B62, 7542(2000)[KKR][Surface alloying][3d adatom][Surface]
- M. Itoh and T. Ohno, Phys. Rev. B62, 7219(2000)[Reconstruction][RHEED internsity][Surface]
- K. Moriguchi, S. Munetoh and A. Shintani, Phys. Rev. B62, 7138(2000)[CASTEP][Direct wide gap][Alloy]
- W. G. Aulbur, M. Städele and A. Görling, Phys. Rev. B62, 7121(2000)[Exact-exchange][Quasiparticle][GW]
- P. Herzig, W. Wolf and O. J. Zogal, Phys. Rev. B62, 7098(2000)[FLAPW][Electric-field gradient]
- V. L. Vildosola and A. M. Llois, Phys. Rev. B62, 7027(2000)[Wien97][Intermetallic][Classification][Hybridization]
- H. Rydberg, B. I. Lundqvist, D. C. Langreth and M. Dion, Phys. Rev. B62, 6997(2000)[Nonlocal correlation][Flat surfaces and slabs]
- J. I. Lee, S. C. Hong, W. Mannstadt and A. J. Freeman, Phys. Rev. B62, 6982(2000)[FLAPW][Rippled surface][Magnetic]
- Su-Huai Wei and S. B. Zhang, Phys. Rev. B62, 6944(2000)[LAPW][Stability][Carrier localization]
- S. A. Shevlin and A. J. Fisher, Phys. Rev. B62, 6904(2000)[PAW][Reconstruction][Surface]
- U. Stephan, R. M. Martin and D. A. Drabold, Phys. Rev. B62, 6885(2000)[O(N)][Extended-range][Wannier-like function][Amorphous]
- Ph. Sonnet, L. Stauffer, A. Selloni, A. De Vita, R. Car, L. Simon, M. Stoffel and L. Kubler, Phys. Rev. B62, 6881(2000)[Energetics][Subsurface][Surface][Incorporation]
- A. Zywietz, J. Furthmüller and F. Bechstedt, Phys. Rev. B62, 6854(2000)[VASP][Spin state][Vacancy][Magnetic Jahn-Teller distortion][Multiplet]
- D. V. Liberman, Phys. Rev. B62, 6851(2000)[Slater transition-state]
- R. Colle and A. Curioni, J. Phys. Chem. A, 104, 8546(2000)[CPMD][Dynamical][Molecule]
- U. Pustogowa, C. Blaas, C. Uiberacker, J. Zabloudil, P. Weinberger, L. Szunyogh and C. Sommers, Eur. Phys. J. B 16, 653(2000)[KKR][CPA][Magnetic][Superstructure][Surface]
- J. Oviedo and M. J. Gillan, Surface Science 463, 93(2000)[VASP][Stoichiometric][Energetic]
- H. Katayama-Yoshida, K. Sato, R. Kato and T. Yamamoto, Materia Japan, Vol. 39, No. 9, 749(2000)[Wide band-gap][Valence control][codoping](in Japanese)
- Jing-Zhi Yu, Q. Sun, Q. Wang, U. Onose, Y. Akiyama and Y. Kawazoe, Materials Transactions, JIM, Vol. 41, No. 9, 1114(2000)[VASP][Dissociation]
- K. Knöpfle, L. M. Sandratskii and J. Kübler, Journal of Alloys and Compounds 309, 31(2000)[MASW][Noncolinear][Magnetic][Order]
- H. Sugawara, Y. Abe, Y. Aoki, H. Sato, M. Hedo, R. Settai, Y. Onuki and H. Harima, Journal of the Physical Society of Japan, Vol. 69, No. 9, 2938(2000)[Experiment][Theory][KANSAI-99][Fermi surface][dHvA]
- N. Watanabe and M. Tsukada, Journal of the Physical Society of Japan, Vol. 69, No. 9, 2962(2000)[Time-dependent Shrödinger eq.][Finite element][Magnetic field]
- Cgih-Kai Yang, Journal of the Physcal Society of Japan, Vol. 69, No. 9, 2973(2000)[TB-LMTO][Magnetic][Impurity][Surface]
- A. Sakuma, Journal of the Physical Society of Japan, Vol. 69, No. 9, 3072(2000)[TB-LMTO][ASW][CPA][GF][Non-colinear][Magnetic][Disordered alloy]
- A. Chatterjee, T. Iwasaki and T. Ebina, J. Phys. Chem. A, 104, 8216(2000)[DMOL][CASTEP][Correlate layer][Catalytic][Clay][Interlayer cation]
- Q. Ge, S. J. Jenkins and D. A. King, Chemical Physics Letters 327, 125(2000)[CASTEP][Localization][Demagnetization][Chemisorbed][Surface]
- S. Suzuki, M. Kushida, S. Amamiya, S. Okada and K. Nakao, Chemical Physics Letters 327, 291(2000)[FP-LCAO][Geometry]
- R. Miotto, G. P. Srivastava and A. C. Ferraz, Physica B 292, 97(2000)[Gradient][Non-linear core correction][Surface]
- H. Solbrig and C. V. Landauro, Physica B 292, 47(2000)[Cluster-recursion][TB-LMTO][Cluster][Fine structure]
- N. Börnsen, G. Bester, B. Meyer and M. Fähnle, Journal of Alloys and Compounds 308, 1(2000)[TB-LMTO-ASA][Intermatallic][Defect][B2 phase]
- J. A. White, E. Schwegler, G. Galli and F. Gygi, J. Chem. Phys., Vol. 113, No. 11, 4668(2000)[Solvation]
- A. Rytkönen and M. Manninen, J. Chem. Phys., Vol. 113, No. 11, 4647(2000)[BO-LSD-MD][Fragmentation][Cluster]
- S. Alavi, R. Rousseau and T. Seideman, J. Chem. Phys., Vol. 113, No. 10, 4412(2000)[VASP][Gaussian98][Surface][Desorption][STM]
- E. J. Walter, S. P. Lewis and A. M. Rappe, J. Chem. Phys., Vol. 113, No. 10, 4388(2000)[Chemisorbed][Molecular state][Surface]
- A. M. Kolchin and R. W. Hall, J. Chem. Phys., Vol. 113, No. 10, 4083(2000)[Neutral][Charged][Cluster]
- E. Hernandez, P. Ordejon, I. Boustani, A. Rubio and J. A. Alonso, J. Chem. Phys., Vol. 113, No. 9, 3814(2000)[TBMD][Nanotube][Growth]
- J. Li and D. A. Drabold, Phys. Rev. Lett., Vol. 85, No. 13, 2785(2000)[Fireball96][Light-induced][Diffusive][Glassy]
- D. D. Sarma, P. Mahadevan, T. Saha-Dasgupta, S. Ray and A. Kumar, Phys. Rev. Lett., Vol. 85, No. 12, 2549(2000)[LMTO]
- C. Uiberacker, J. Zabloudil, P. Weinberger, L. Szunyogh and C. Sommers, Phys. Rev. B62, 5305(2000)[SKKR][Reorientation][Magnetic][Film][Surface]
- S. Frota-Pessoa, R. B. Muniz and J. Kudrnovsky, Phys. Rev. B62, 5293(2000)[RS-LMTO-ASA][Exchange coupling][Ferromagnet]
- W. T. Geng, A. J. Freeman, R. Wu and G. B. Olson, Phys. Rev. B62, 6208(2000)[FLAPW][Grain-boundary][Cohesion]
- P. E. Blöchl, Phys. Rev. B62, 6158(2000)[PAW][Defect][Expose]
- M. Korotin, T. Fujiwara and V. Anisimov, Phys. Rev. B62, 5696(2000)[LMTO-ASA][LSDA+U][Long-period][Hole stripe]
- O. Grotheer, C. Ederer and M. Fähnle, Phys. Rev. B62, 5601(2000)[LMTO-ASA][Noncolinear]
- K. Knöpfle, L. M. Sandratskii and J. Kübler, Phys. Rev. B62, 5564(2000)[MASW][Spin spiral]
- H. Olijnyk, A. P. Jephcoat, D. L. Novikov and N. E. Christensen, Phys. Rev. B62, 5508(2000)[Experiment][Theory][FP-LMTO][Raman][Phonon][Pressure shift]
- H. Krimmel and M. Fähnle, Phys. Rev. B62, 5489(2000)[Formation][Migration][Monovacancy]
- M. Divis, K. Schwarz, P. Blaha, G. Hilscher, H. Michor and S. Khmelevskyi, Phys. Rev. B62, 6774(2000)[Wien97][Electric field gradient]
- I. Galanakis, M. Alouani and H. Dreysse, Phys. Rev. B62, 6475(2000)[FP-LMTO][Magnetic anisotropy][Binary alloy]
- P. Modak, R. S. Rao, B. K. Godwal and R. Chidambaram, Philosophical Magazine B, Vol. 80, No. 9, 1681(2000)[TB-LMTO-ASA][Pseudogap][Icosahedral cluster][Glue atom]
- B. Aradi, J. E. Lowther, P. Deak and A. Leitch, Diamond and Related Materials 9, 1471(2000)[Defect]
- D. C. Sorescu and K. D. Jordan, J. Phys. Chem. B, 104, 8259(2000)[VASP][Adsorption][Surface]
- J. A. Rodriguez, J. C. Hanson, S. Chaturvedi, A. Maiti and J. L. Brito, J. Phys. Chem. B, 104, 8145(2000)[CASTEP][DMol3][Chemical]
- D. P. Woodruff and J. Robinson, J. Phys.: Condens. Matter 12, 7699(2000)[CASTEP][Surface][Stacking fault]
- D. R. Bowler, J. H. G. Owen, C. M. Goringe, K. Miki and C. A. D. Briggs, J. Phys.: Condens. Matter 12, 7655(2000)[CASTEP][DensEl][STM][Surface]
- E. Burgos, E. Halac, R. Weht, H. Bonadeo, E. Artacho and P. Ordejon, Phys. Rev. Lett., Vol. 85, No. 11, 2328(2000)[Superhard][Phase][Three dimensional]
- G. Brauer, W. Anwand, E.-M. Nicht, J. Kuriplach, I. Prochazka, F. Becvar, A. Osipowicz and P. G. Coleman, Phys. Rev. B62, 5199(2000)[Experiment][Theory][LMTO][ATSUP][TCDFT][rf-sputtered][Film][Positron annihilation]
- A. Eichler and J. Hafner, Phys. Rev. B62, 5163(2000)[VASP][Adsorbate][Vacancy][Surface]
- G. Y. Guo and H. H. Wang, Phys. Rev. B62, 5136(2000)[Wien97][Elastic][Magnetic][Thin film]
- Chun-Li Liu, L. Borucki, T. Merchant, M. Stoker and A. Korkin, Phys. Rev. B62, 5021(2000)[Incorporation mechanism][Surface]
- A. Eichler, F. Mittendorfer and J. Hafner, Phys. Rev. B62, 4744(2000)[VASP][PAW][Precursor][Adsorption][Surface]
- G. Bihlmayer, Ph. Kurz and S. Blügel, Phys. Rev. B62, 4726(2000)[FLAPW][Overlayer][Interlayer][Surface alloy]
- I. G. Batyrev, A. Alavi and M. W. Finnis, Phys. Rev. B62, 4698(2000)[Adhesion][Partial pressure][Surface]
- N. Bernstein, M. J. Mehl, D. A. Papaconstantpoulos, N. I. Papanicolaou, M. Z. Bazant and E. Kaxiras, Phys. Rev. B62, 4477(2000)[NRL-TB][Vibrational][Energetic][Nonorthogonal]
- B. Arnaud and M. Alouani, Phys. Rev. B62, 4464(2000)[GW][All-electron PAW]
- J.-M. Wagner and F. Bechstedt, Phys. Rev. B62, 4526(2000)[Pressure][Dielectric][Lattice-dynamics]
- V. S. Stepanyuk, D. I. Bazhanov and W. Hergert, Phys. Rev. B62, 4257(2000)[KKR][Surface stress][Impurity]
- S. Serra, E. Tosatti, S. Iarlori, S. Scandolo and G. Santoro, Phys. Rev. B62, 4389(2000)[Interchain]
- C. J. Pickard and M. C. Payne, Phys. Rev. B62, 4383(2000)[Second-order k-p perturbation][Vanderbilt PS]
- C. A. Rozzi, F. Manghi and C. Arcangeli, Phys. Rev. B62, R4774(2000)[LMTO][Core-level photoemission]
- F. Wang, F. S. Zhang and Y. Abe, Chemical Physics Letters 326, 461(2000)[DDTB-MD][Pseudorotating][Finite temperature]
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- G. Kresse and J. Hafner, Surface Science 459, 287(2000)[VASP][PAW][Adsorption]
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- P. Feibelman, Phys. Rev. Lett., Vol. 85, No. 3, 606(2000)[VASP][Formation][Diffusion][Cluster]
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