Simple List of New Papers of Band Calculations(2003) [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][2002][2001][2000][1999][1997-1998]
J. Koga, K. Nishio, T. Yamaguchi and F. Yonezawa, Journal of the Physical Society of Japan, Vol. 73, No. 2, 388(2004)[NTBMD][Amorphous][Increase density]
M. Umekawa, N. Hamada, A. Kodama and Y. Moritomo, Journal of the Physical Society of Japan, Vol. 73, No. 2, 430(2004)[FLAPW][Ground state]
M. Yamaguchi, M. Shiga and H. Kaburaki, Journal of the Physical Society of Japan, Vol. 73, No. 2, 441(2004)[WIEN2k][Segregation energy][Embrittling potency][Tilt grain boundary]
S. Fujii, S. Ishida and S. Asano, Journal of the Physical Society of Japan, Vol. 73, No. 2, 459(2004)[LMTO][Antiferromagnetism][Atomic disorder]
S. Chabaud, et. al., Journal of Physics and Chemistry of Solids 65, 241(2004)[Electronic density distortion][Intercalation]
M. Maruyama, et. al., Journal of Physics and Chemistry of Solids 65, 119(2004)[TAPP][Magnetic][Nanographite][Zigzag edge]
A. Bilic, J. R. Reimers, W. A. Hofer and N. S. Hush, Chemical Physics Letters 385, 341(2004)[VASP][Adsorption][Surface][Revisited][Inter- versus intra-row attachment]
V. Eyert, C. Laschinger, T. Kopp and R. Fresard, Chemical Physics Letters 385, 249(2004)[ASW][Extended moment formation][Magnetic ordering][Trigonal chain]
Z. Sun, Sa Li, R. Ahuja and J. M. Schneider, Solid State Communications 129, 589(2004)[VASP-PAW]
D. V. Melnikov and J. R. Chelikowsky, Phys. Rev. Lett., Vol. 90, No. 4, 046802(2004)[Quantum confinement][Doped][Nanocrystal]
D. A. Richie, et. al., Phys. Rev. Lett., Vol. 92, No. 4, 045501(2004)[Complexity][Self-interstitial defect]
J. Kollar, L. Vitos, J. M. Osorio-Guillen and R. Ahuja, Phys. Rev. B68, 245417(2003)[EMTO][OOMT][Surface stress]
A. Y. Lozovoi and A. Alavi, Phys. Rev. B68, 245416(2003)[CPMD][Reconstruction][Charged surface]
G. Kresse, O. Dulub and U. Diebold, Phys. Rev. B68, 245409(2003)[VASP-PAW][Competing stabilization][Polar][Surface]
V. B. Nascimento, et. al., Phys. Rev. B68, 245408(2003)[Experiment][Theory][PWSCF][Thermal expansion][Surface][LEED]
J. Cho and L. Kleinman, Phys. Rev. B68, 245314(2003)[Contrasting][Bonding][Adsorbed][Surface]
S. C. Erwin and C. S. Hellberg, Phys. Rev. B68, 245206(2003)[VASP][Predicted absence][Ferromagnetism][Doped]
A. H. Reshak and S. Auluck, Phys. Rev. B68, 245113(2003)[Wien97][Optical]
A. Perlov, S. Chadov and H. Ebert, Phys. Rev. B68, 245112(2003)[LMTO][Green function][Optical][Magneto-optical][Dynamical many-body effect]
B. Sadigh, P. Söderlind and W. G. Wolfer, Phys. Rev. B68, 241101(R)(2003)[FP-LMTO][PAW][Geometry]
C. Klein, et. al., Phys. Rev. B68, 235416(2003)[Experiment][Theory][VASP][LEED][Surface]
M. Zhao, Y. Xia, D. Zhang and L. Mei, Phys. Rev. B68, 235415(2003)[SIESTA][Stability][Nanotube]
A. S. Barnard, S. P. Russo and I. K. Snook, Phys. Rev. B68, 235407(2003)[VASP][Band gap][Nanowire]
A. Kiejna, Phys. Rev. B68, 235405(2003)[DACAPO][Vacancy formation][Adsorption][Surface]
S. Okada and A. Oshiyama, Phys. Rev. B68, 235402(2003)[Metallic][Polymer]
C. Kreis, et. al., Phys. Rev. B68, 235331(2003)[ELAPW-kp][Single layer]
P. L. Silvestrelli, et. al., Phys. Rev. B68, 235306(2003)[FHI98MD][CPMD][PWSCF][Adsorption][Surface][End-bridge]
O. K. Al-Mushadani and R. J. Needs, Phys. Rev. B68, 235205(2003)[ABINIT][DFPT][Free-energy][Intrinsic point defect]
S. Limpijumnong and C. G. Van de Walle, Phys. Rev. B68, 235203(2003)[Stability][Diffusivity][Vibrational][Monoatomic]
I. A. Nekrasov, S. V. Streltsov, M. A. Korotin and V. I. Anisimov, Phys. Rev. B68, 235113(2003)[LMTO][Ion radii][Low spin][Intermediate-spin]
Y. S. Lee, J. Y. Rhee, C. N. Whang and Y. P. Lee, Phys. Rev. B68, 235111(2003)[WIEN2k][Alloy][X-ray spectroscopy]
O. Wessely, et. al., Phys. Rev. B68, 235109(2003)[Experiment][Theory][VASP][LSDA+U][Initial and final state effects][X-ray absorption]
A. R. H. F. Ettema and J. Versluis, Phys. Rev. B68, 235101(2003)[WIEN2k][Dipole-allowed generation][Exciton][Electric field]
W. T. Geng, Phys. Rev. B68, 233402(2003)[Wien97][Segregation][Surface]
J. Hong and R. Q. Wu, Phys. Rev. B68, 233306(2003)[CASTEP][FLAPW][Magnetic ordering]
A. Rockett, D. D. Johnson, S. V. Khare and B. R. Tuttle, Phys. Rev. B68, 233208(2003)[VASP][Prediction][Dopant ionization energy][Strain]
S. Zh. Karazhanov, et. al., Phys. Rev. B68, 233204(2003)[Resonant defect][Strong lattice relaxation][Vacancy]
F. Schiller, M. Heber, V. D. P. Servedio and C. Laubschat, Phys. Rev. B68, 233103(2003)[LMTO][LKKR][Surface state][Fermi surface][Ordered][Film]
R. E. Kraig, D. Roundy and M. L. Cohen, Solid State Communications 129, 411(2004)[Mechanical]
T. Thonhauser, Solid State Communications 129, 249(2004)[WIEN2k][Negative pressure][Thermoelectric]
C. M. I. Okoye, Solid State Communications 129, 69(2004)[Wien97][Pressure dependence][Band gap]
J. An and C.-W. Nan, Solid State Communications 129, 51(2004)[FLAPW][Transport]
M. S. Park and B. I. Min, Phys. Rev. B68, 224436(2003)[LMTO][LSDA+U][Ferromagnetism][Codoped]
L. M. Sandratskii, Phys. Rev. B68, 224432(2003)[ASW][LDA+U][Exchange interaction]
I. Turek, et. al., Phys. Rev. B68, 224431(2003)[TB-LMTO-ASA][Wien97][FLEUR][LDA(GGA)+U][Exchange interaction]
H. J. Gotsis and I. I. Mazin, Phys. Rev. B68, 224427(2003)[WIEN2k][Ferromagnetism][Spin-orbital compensation][Intermetallic]
D. W. McComb, et. al., Phys. Rev. B68, 224420(2003)[LMTO][LDA+U][Short-range magnetic ordering][EELS]
C. Jing, S. X. Cao and J. C. Zhang, Phys. Rev. B68, 224407(2003)[LAPW][Magnetic][Alloy]
K. Nishidate, et. al., Phys. Rev. B68, 224307(2003)[VASP-PAW][Energetics][Vibrational][Impurity]
B. B. Karki and R. M. Wentzcovitch, Phys. Rev. B68, 224304(2003)[Vibrational][Quasiharmonic thermal][Pressure]
Z. Sun, R. Ahuja and J. M. Schneider, Phys. Rev. B68, 224112(2003)[VASP][Solubility]
C. S. Liu, et. al., Phys. Rev. B68, 224107(2003)[CASTEP][Intrinsic][Extrinsic][Point defect]
T. Miyazaki and H. Kino, Phys. Rev. B68, 220511(R)(2003)[High pressure superconductor]
M. Lazzeri, M. Calandra and F. Mauri, Phys. Rev. B68, 220509(R)(2003)[Anharmonic phonon frequency shift]
A. Yu. Ignatov, S. Savrasov and T. A. Tyson, Phys. Rev. B68, 220504(2003)[FP-LMTO][Superconductivity][Vibrational-mode instability]
Y. Yao, et. al., Phys. Rev. Lett., Vol. 92, No. 3, 037204(2004)[WIEN2k][Anomalous Hall conductivity][Ferromagnetic]
A. S. Foster, et. al., Phys. Rev. Lett., Vol. 92, No. 3, 036101(2004)[SIESTA][Interaction][Dangling bond][Insulating surface]
X. Xu, et. al., J. Phys. Chem. B, 108, (2004)[CASTEP][Charge disproportionation]
Y. Wang and G. S. Hwang, Chemical Physics Letters 385, 144(2004)[VASP][2D arrangement][Adsorption][Surface]
F. Ample, et. al., Chemical Physics Letters 385, 52(2004)[VASP][Competitive][Formation][Entropic stabilization]
A. Chatterjee and F. Mizukami, Chemical Physics Letters 385, 20(2004)[CASTEP][Exchagable cation][Catalysis]
W. P. Krekelberg, J. Greeley and M. Marvrikakis, J. Phys. Chem. B, 108, 987(2004)[DACAPO][Molecular][Adsorption][Surface]
J. D. Fuhr, A. Saul and J. O. Sofo, Phys. Rev. Lett., Vol. 92, No. 2, 026802(2004)[Wien97][STM][Chemical signature][Point defect][Surface]
A. Subramanian, L. D. Marks, O. Warschkow and D. E. Ellis, Phys. Rev. Lett., Vol. 92, No. 2, 026101(2004)[Experiment][Theory][VASP][Direct observation][Charge transfer][Surface]
P. M. Oppeneer and G. Varelogiannis, Phys. Rev. B68, 214512(2003)[ASW][Multiband superconductivity]
A. N. Yaresko, V. N. Antonov and B. N. Harmon, Phys. Rev. B68, 214426(2003)[LMTO][LSDA+U][XMCD][Hevy fermion]
V. N. Antonov, et. al., Phys. Rev. B68, 214425(2003)[LMTO][LSDA+U][XMCD][Intermetallic]
V. N. Antonov, B. N. Harmon and A. N. Yaresko, Phys. Rev. B68, 214424(2003)[LMTO][LSDA+U][XMCD]
S. Khmelevskyi and P. Mohn, Phys. Rev. B68, 214412(2003)[TB-LMTO-ASA+CPA][Critical behavior][Disordered][Alloy][High pressure]
A. Chasse, et. al., Phys. Rev. B68, 214402(2003)[Experiment][Theory][[LMTO][MCD][Auger emission][Symmetry-breaking interaction]
S. Sen and J. E. Dickinson, Phys. Rev. B68, 214204(2003)[DMol3][CASTEP][Femtosecond][Laser-induced][Structural modification][Vitreous]
G. J. Ackland, X. Huang and K. M. Rabe, Phys. Rev. B68, 214104(2003)[PWSCF][DFPT][Phonon][Thermodynamics]
K. Matsunaga, A. Nakamura, T. Yamamoto and Y. Ikuhara, Phys. Rev. B68, 214102(2003)[VASP][Defect energetics][Doped]
P. Vajeeston, et. al., Phys. Rev. B68, 212101(2003)[VASP-PAW][Huge-pressure-induced][Volume collapse][Storage]
W. Joswig, E. F. Paulus, B. Winkler and V. Milman, Z. Kristallogr. 218, 811(2003)[Experiment][Theory][CASTEP][Special isomorph]
C. Woodward and S. I. Rao, Philosophical Magazine, Vol. 84, Nos. 3-5, 401(2004)[VASP][FP GFBC][Screw dislocation]
E. Durgun, S. Dag, S. Ciraci and O. Gülseren, J. Phys. Chem. B, 108, 575(2004)[Energetics][Adsorbed][Nanotube]
R. Nandini, et. al., J. Phys. Chem. B, 108, 535(2004)[Experiment][Theory][CASTEP][Inclusion][Aromatic][Framework]
N. Jean, M. I. Trioni, G. P. Brivio and V. Bortolani, Phys. Rev. Lett., Vol. 92, No. 1, 013201(2004)[FLAPW][Corrugating][Anticorrugating][Static interaction][Scattering][Metal surface]
F. Giustino, P. Umari and A. Pasquarello, Phys. Rev. Lett., Vol. 91, No. 26, 267601(2003)[Dielectric discontinuity][Interface][Atomic-scale limit][Ultrathin film]
C. Persson and A. Zunger, Phys. Rev. Lett., Vol. 91, No. 26, 266401(2003)[LDA+U][PAW][Anomalous grain boundary][Polycrystalline][Hole barrier]
Z. Liu, et. al., Phys. Rev. Lett., Vol. 91, No. 26, 266102(2003)[SIESTA][Catalytic]
B. Militzer, F. Gygi and G. Galli, Phys. Rev. Lett., Vol. 91, No. 26, 265503(2003)[GP code][Bonding][Dense liquid]
K. Leung and S. B. Rempe, J. AM. CHEM. SOC. 126, 344(2004)[CPMD][VASP][Formate]
V. Pophristic, M. L. Klein and M. N. Holerca, J. Phys. Chem. A, 108, 113(2004)[CPMD][Modeling][Polymer]
M. Cascella, S. Raugei and P. Carloni, J. Phys. Chem. B, 108, 369(2004)[CPMD][Multiple-steering]
A. Volpi and D. C. Clary, J. Phys. Chem. B, 108, 336(2004)[DACAPO][Surface reaction][Variational transition-state theory][Semiclassical tunneling method]
W. F. Schneider, J. Phys. CHem. B, 108, 273(2004)[{VASP-PAW][Adsorption][Acidic]
X. Lin, W. F. Schneider and B. L. Trout, J. Phys. Chem. B, 108, 250(2004)[DACAPO][Thermodynamics][Surface]
D. C. Sorescu, D. S. Sholl and V. Cugini, J. Phys. Chem. B, 108, 239(2004)[VASP-PAW][Interaction][Complex][Basal plane]
E. Fois, A. Gamba and E. Spano, J. Phys. Chem. B, 108, 154(2004)[Interaction]
A. Valcarcel, et. al., Surface Science 549, 121(2004)[VASP-PAW][Adsorption][Surface]
T. Radon, et. al., Surface Science 549, 103(2004)[Experiment][Theory][WIEN2k][DOS][Low-index surface][Photofield emission]
E. Hüger and K. Osuch, Phys. Rev. B68, 205424(2003)[Experiment][Theory][Wien97][Quantum well][Thin film]
V. S. Stepanyuk, A. N. Baranov, W. Hergert and P. Bruno, Phys. Rev. B68, 205422(2003)[KKR][Interaction][Magnetic adatom][Metal surface]
G. Lu, H. Scudder and N. Kioussis, Phys. Rev. B68, 205416(2003)[CASTEP][Unzipping][[Single-walled][Nanotube]
A. Eichler, Phys. Rev. B68, 205408(2003)[VASP][Modeling][Interface][Adsorption]
S. C. Badescu, et. al., Phys. Rev. B68, 205401(2003)[Experiment][Theory][Vibrational state][Monolayer][Surface]
J. Klijn, et. al., Phys. Rev. B68, 205327(2003)[FLEUR][STM][Surface]
C. Hogan, et. al., Phys. Rev. B68, 205313(2003)[Early stage][Adosrption][Reconstruction][Chemical bond][Surface]
M. Kang, Phys. Rev. B68, 205307(2003)[Site-selective reaction][Surface]
A. A. Stekolnikov, J. Furthmüller and F. Bechstedt, Phys. Rev. B68, 205306(2003)[VASP][Tetramer][Surface]
T. Tanaka, K. Matsunaga, Y. Ikuhara and T. Yamamoto, Phys. Rev. B68, 205213(2003)[VASP][Energetics][Intrinsic vacancy]
B. Sanyal, O. Bengone and S. Mirbt, Phys. Rev. B68, 205210(2003)[VASP][LSDA+U][Magnetism][Doped]
T. Thonhauser, G. S. Jeon, G. D. Mahan and J. O. Sofo, Phys. Rev. B68, 205207(2003)[VASP][Stress-induced defect]
X. Yin, M. J. Stott and A. Rubio, Phys. Rev. B68, 205205(2003)[SIESTA]
A. S. Risbud, et. al., Phys. Rev. B68, 205202(2003)[Experiment][Theory][SIESTA][Magnetism][Polycrystalline]
M. Bockstedte, A. Mattausch and O. Pankratov, Phys. Rev. B68, 205201(2003)[FHI96MD][Migration][Intrinsic defect]
K. R. Kganyago and P. E. Mgoepe, Phys. Rev. B68, 205111(2003)[CASTEP][Intercalated]
M. Kralj, et. al., Phys. Rev. B68, 195402(2003)[Experiment][Theory][DACAPO][Film]
L. Pizzagalli, G. G. Cicero and A. Catellani, Phys. Rev. B68, 195302(2003)[BASIC96][JEEP][Highly mismatched interface]
F. Bernardini, G. Profeta and A. Continenza, Phys. Rev. B68, 195205(2003)[VASP][Incorporation][Alloy]
M. Verstraete and X. Gonze, Phys. Rev. B68, 195123(2003)[ABINIT][Dielectric][Dynamical]
J. Fraxedas, et. al., Phys. Rev. B68, 195115(2003)[Experiment][Theory][SIESTA][Characterization][Unoccupied][Partially occupied][XANES]
S. Shi, et. al., Phys. Rev. B68, 195108(2003)[VASP][Enhancement][Electronic conductivity][Doping][Identification]
A. H. Reshak and S. Auluck, Phys. Rev. B68, 195107(2003)[Wien97][Optical][Intercalated]
V. M. Silkin, E. V. Chulkov and P. M. Echenique, Phys. Rev. B68, 205106(2003)[IMFP]
Y. Qi and L. G. Hector, Jr., Phys. Rev. B68, 201403(R)(2003)[VASP][Adhesion][Adhesive transfer][Interface]
X. Wang and J. R. Smith, Phys. Rev. B68, 201402(R)(2003)[FLAPW][Surface phase diagram]
J. Cho and L. Kleinman, Phys. Rev. B68, 195413(2003)[Catalyzed adsorption][Surface]
Z. Crljen, P. Lazic, D. Sokcevic and R. Brako, Phys. Rev. B68, 195411(2003)[DACAPO][Relaxation][Reconstruction][Surface]
A. S. Foster, et. al., Phys. Rev. B68, 195410(2003)[SIESTA][Simulating AFM][Ideal][Defected[[Surface]
T. C. Leung, et. al., Phys. Rev. B68, 195408(2003)[VASP][Relationship][Surface][Dipole][Work function][Charge transfer][Established rule]
D. Stojkovic, P. Zhang, P. E. Lammert and V. H. Crespi, Phys. Rev. B68, 195406(2003)[VASP][Collective stabilization][Chemisorption][Surface]
F. Bechstedt, A. Krivosheeva, J. Furthmüller and A. A. Stekolnikov, Phys. Rev. B68, 193406(2003)[VASP][Vibrational][Quasi 1D][Surface]
S. Hoffmann and T. F. Fässler, Inorg. Chem. 42, 8748(2003)[Experiment][Theory][TB-LMTO-ASA][Superconducting][Localized and delocalized bond]
W. D. Zou, Chemical Physics Letters 383, 428(2004)[Wien97][Magnetic][Octahedral anion]
D. Zahn, Chemical Physics Letters 383, 134(2004)[CPMD][Base-catalyzed][Aqueous solution]
W. Zhang, et. al., Chemical Physics Letters 383, 67(2004)[VASP][SC][Cluster][Element effect]
J. Schimpl, H. M. Petrilli and P. E. Blöchl, J. AM. CHEM. SOC, 125, 15772(2003)[CP-PAW][Binding][Cofactor]
J. Rossmeisl, et. al., J. AM. CHEM. SOC, 125, 16383(2003)[DACAPO][beta-sheet]
L. A. M. M. Barbosa and R. A. van Santen, J. Phys. Chem. B, 107, 14342(2003)[VASP][Activation][Chemical bond][Framework geometry]
A. Rahmani, M. Benoit and C. Benoit, Phys. Rev. B68, 184202(2003)[CPMD][Small ring][Raman spectra][Compressed amorphous]
A. B. Abdellah, et. al., Phys. Rev. B68, 184201(2003)[Experiment][Theory][APW][Resistivity][Liquid][Miscibillity gap]
M. Otani, K. Shiraishi and A. Oshiyama, Phys. Rev. B68, 184112(2003)[Defect]
C. J. Fennie and K. M. Rabe, Phys. Rev. B68, 184111(2003)[ABINIT][Dielectric]
M. Mattesini, R. Ahuja and B. Johansson, Phys. Rev. B68, 184108(2003)[VASP][Hard material]
T. Uesugi, M. Kohyama and K. Higashi, Phys. Rev. B68, 184103(2003)[Divacancy binding energy]
R. Caracas and X. Gonze, Phys. Rev. B68, 184102(2003)[ABINIT][Ground-state]
M. Friak, M. Sob and V. Vitek, Phys. Rev. B68, 184101(2003)[Wien97][Ideal tensile strength][Mechanical stability]
K. Nakamura, T. Ito and A. J. Freeman, Phys. Rev. B68, 180404(2003)[FLAPW][Curling spin][Magnetic vortex core][Quantum dot]
I. Panas, et. al., Chemical Physics Letters 383, 549(2004)[CASTEP][Acid evaporation][Exposure][Mechanism]
R. Schurhammer, P. Vayssiere and G. Wipff, J. Phys. Chem. A, 107, 11128(2003)[Gaussian98][CPMD][AMBER][Bridging][Bonding][Static and dynamic]
A. J. H. M. Meijer, A. J. Fisher and D. C. Clary, J. Phys. Chem. A, 107, 10862(2003)[VASP][Surface coverage][Formation][Eley-Rideal mechanism]
T. Lin, C. He and Y. Xiao, J. Phys. Chem. B, 107, 13788(2003)[CASTEP][Monosubstituted]
Y. Y. Sun, et. al., Surface Science 548, 309(2004)[VASP][Multilayer relaxation]
R. B. Rankin and D. S. Sholl, Surface Science 548, 301(2004)[VASP][Assesment][Hetero chiral][Homochiral][Adlayer]
Z. Chen, K. M. Neyman and N. Rösch, Surface Science 548, 291(2004)[VASP-PAW][Segregation][Alloy]
M. Kurahashi, T. Suzuki, X. Ju and Y. Yamauchi, Surface Science 548, 269(2004)[Wien97][Spin polarization][SPMDS]
K. Seino and W. G. Schmidt, Surface Science 548, 183(2004)[VASP-PAW][Reflectance anisotropy][Prediction]
X. Peng, L. Ye and X. Wang, Surface Science 548, 51(2004)[Reconstruction]
A. Kiejna, T. Ossowski and E. Wachowicz, Surface Science 548, 22(2004)[FHI98MD][Adsorption]
M. Rohlfing, N. Wang, P. Krüger and J. Pollmann, Phys. Rev. Lett., Vol. 91, No. 25, 256802(2003)[Image state][Exciton][Insulator surface][NEA][GW]
S. Zhang, et. al., Phys. Rev. Lett., Vol. 91, No. 25, 256103(2003)[CASTEP][Formation mechanism][Nanotube]
D. Connetable, et. al., Phys. Rev. Lett., Vol. 91, No. 24, 247001(2003)[Experiemnt][Theory][DFPT][Superconductivity][Doped]
Y. Suwa, R. Arita, K. Kuroki and H. Aoki, Phys. Rev. B68, 174419(2003)[TAPP][Flat-band][Ferromagnetism][Polymer][Designed]
W. R. L. Lambrecht, M. Prikhodko and M. S. Miao, Phys. Rev. B68, 174411(2003)[FP-LMTO][Magnetic interaction]
L. M. Molina, M. J. Lopez, J. A. Alonso and M. J. Stott, Phys. Rev. B68, 174204(2003)[Two-step melting]
K. Uchida, S. Tsuneyuki and T. Schimizu, Phys. Rev. B68, 174107(2003)[TAPP][Carrier-doping]
T. Iitaka and T. Ebisuzaki, Phys. Rev. B68, 172105(2003)[High pressure]
F. Jona, X. Z. Ji and P. M. Marcus, Phys. Rev. B68, 172101(2003)[Wien97][HCP][Theory and experiment]
N. Park, et. al., Phys. Rev. Lett., Vol. 91, No. 23, 237204(2003)[Magnetism][Nanostructure][Negative Gaussian curvature]
S. Ögüt and J. R. Chelikowsky, Phys. Rev. Lett., Vol. 91, No. 23, 235503(2003)[Real-space][Charge state][Jahn-Teller distortion][E-center defect]
J. Henk, A. Ernst and P. Bruno, Phys. Rev. B68, 165416(2003)[KKR][Spin polarization][L-gap][Surface state]
W. Li, C. Stampfl and M. Scheffler, Phys. Rev. B68, 165412(2003)[Insight][Catalyst][Atomistic thermodynamics]
S. Ogata and Y. Shibutani, Phys. Rev. B68, 165409(2003)[VASP][TB][Ideal tensile strength][Band gap][Single-walled][Nanotube]
De N. Tafen and D. A. Drabold, Phys. Rev. B68, 165208(2003)[FIREBALL][SIESTA][WWW][Realistic model][Binary glass][Amorphous semiconductor]
M. Krajci and J. Hafner, Phys. Rev. B68, 165202(2003)[VASP][TB-LMTO][Semiconducting][Quasicrystal]
P. Tang and N. A. W. Holzwarth, Phys. Rev. B68, 165107(2003)[WIEN2k]
"Special Issue on The Impact of Theoretical Methods on Solid State Chemistry", Journal of Solid State Chemistry, Vol. 176, No. 2, Desember 2003, Many papers for band calculations (Important).
C. L. Condron, et. al., Inorg. Chem. 42, 8371(2003)[Experiment][Theory][TB-LMTO-ASA47][COHP][Bonding][Reinvestigation]
S. Cordier, et. al., Inorg. Chem. 42, 8320(2003)[Experiment][Theory][TB-LMTO][COHP][Novel layered][Pair][Cluster]
M. Oshikiri, et. al., Thin Solid Films 445, 168(2003)[CPMD][LMTO-ASA][GW][Thin film]
J. Robertson and P. W. Peacock, Thin Solid Films 445, 155(2003)[CASTEP][Doping][Wide gap]
S. Zh. Karazhanov, et. al., Solid State Ionics 165, 43(2003)[Vacancy]
J. M. Heuft and E. J. Meijer, J. Chem. Phys., Vol. 119, No. 22, 11788(2003)[CPMD][ADF][Solvation]
M. Myberg, M. Odelius, A. Nilsson and L. G. M. Pettersson, J. Chem. Phys., Vol. 119, No. 23, 12577(2003)[CPMD][Bonding][Adsorbed][Surface]
F. Bondino, et. al., J. Chem. Phys., Vol. 119, No. 23, 12525(2003)[PWSCF][PHONON][Adsorption][Surface][Adlayer]
T. Ikeda, M. Hirata and T. Kimura, J. Chem. Phys., Vol. 119, No. 23, 12386(2003)[CPMD][Polarization][Solution]
K. Joshi and D. G. Konhere, J. Chem. Phys., Vol. 119, No. 23, 12301(2003)[Finite temperature][Impurity][Doped][Cluster]
D. G. McCulloch, et. al., Diamond and Related Materials 12, 2026(2003)[CPMD][Wannier function][Amorphous network]
A. S. Barnard, S. P. Russo and I. K. Snook, Diamond and Related Materials 12, 1867(2003)[VASP][Relaxation][Relative stability][Morphology]
R. Grau-Crespo, N. H. de Leeuw and C. R. A. Catlow, J. Mater. Chem., 13, 2848(2003)[VASP][Cation distribution][Magnetic ordering]
F. A. Reboredo, E. Schwegler and G. Galli, J. AM. CHEM. SOC. 125, 15243(2003)[GP code][Gaussian98][Optically][Activated functionalization][Reaction][Quantum dot]
Y. Mozharivskyj, W. Choe, A. O. Pecharsky and G. J. Miller, J. AM. CHEM. SOC. 125, 15183(2003)[Experiment][Theory][TB-LMTO-ASA][Phase transformation][Valence electron concentration][Tuning][Interslab][Bond distance]
A. Crespo, et. al., J. Phys. Chem. B, 107, 13728(2003)[SIESTA][QM-MM][Designed][Large molecular]
Z. Feng, et. al., J. Phys. Chem. B, 107, 13698(2003)[Experiment][Theory][VASP][Infrared spectroscopic][Adsorption]
Special Issue: Multiscale Modelling of Nano- and Micro-mechanics of Materials, Philosophical Magazine, Vol. 83, No. 31 - 34, Many papers for theoretical simulations.
D. J. Thompson, et. al., Surface Science 547, 438(2003)[VASP]
Y. Wang and G. S. Hwang, Surface Science 547, L882(2003)[VASP][Function of subsurface][Adsorption]
S. Amerioun and U. Häussermann, Inorg. Chem. 42, 7782(2003)[Experiment][Theory][VASP-PAW][TB-LMTO][Bonding][Stability][Polar intermetallic]
K. Refson, S. Park and G. Sposito, J. Phys. Chem. B, 107, 13376(2003)[CASTEP][Crystallography][Clay mineral]
M. Boero, A. Oshiyama and P. L. Silvestrelli, Phys. Rev. Lett., Vol. 91, No. 20, 206401(2003)[CPMD][E' center][Absence][Vacancy]
L. M. Sanders, R. Stumpf, T. R. Mattson and B. S. Swartzentruber, Phys. Rev. Lett., Vol. 91, No. 20, 206104(2003)[VASP][Changing][Diffusion mechanism][Dimer][Electric field]
J. Repp, G. Meyer, K. Rieder and P. Hyldgaard, Phys. Rev. Lett., Vol. 91, No. 20, 206102(2003)[DACAPO][Thermally assisted tunneling][Homogenous nucleation]
S. C.Erwin, Phys. Rev. Lett., Vol. 91, No. 20, 206101(2003)[VASP][Self-doping][Chain]
S. Okada and A. Oshiyama, Phys. Rev. Lett., Vol. 91, No. 21, 216801(2003)[Curvature-induced metallization][Double-walled][Zigzag][Nanotube]
P. Dieska, I. Stich and R. Perez, Phys. Rev. Lett., Vol. 91, No. 21, 216401(2003)[CASTEP][Covalent][Reversible][Short-range electrostatic][Noncontact AFM]
B. Chen, I. Ivanov, M. L. Klein and M. Parrinello, Phys. Rev. Lett., Vol. 91, No. 21, 215503(2003)[CPMD][Hydrogen bonding]
A. Delin and E. Tosatti, Phys. Rev. B68, 144434(2003)[FP-LMTO][Wien97][Magnetic phenomena][Nanowire]
L. Chioncel, M. I. Katsnelson, R. A. de Groot and A. I. Lichtenstein, Phys. Rev. B68, 144425(2003)[EMTO][LDA+DMFT][Nonquasiparticle state][Half-metallic][Ferromagnetic]
K. Schmalzl, D. Strauch and H. Schober, Phys. Rev. B68, 144301(2003)[Wien97][ABINIT][VASP][Lattice-dynamical][Inelastic neutron scattering]
J. Lazewski, et. al., Phys. Rev. B68, 144108(2003)[VASP][Lattice dynamics]
S. Tinte, K. M. Rabe and D. Vanderbilt, Phys. Rev. B68, 144105(2003)[ABINIT][Anomalous enhancement][Tetragonality][Negative pressure]
M. Mizuno, H. Araki and Y. Shirai, Phys. Rev. B68, 144103(2003)[VASP][Energetics][Relaxation][Constitutional defect]
R. Arita, Y. Suwa, K. Kuroki and H. Aoki, Phys. Rev. B68, 140403(R)(2003)[Flat-band][Ferromagnetism][Undoped][Doped]
T. Miyake and S. Saito, Phys. Rev. B68, 155424(2003)[Quasiparticle][Nanotube]
T. Ohwaki, H. Ishida and A. Liebsch, Phys. Rev. B68, 155422(2003)[FLAPW][Field emission][Metal surface]
D. R. Alfonso, J. E. Jaffe, A. C. Hess and M. Gutowski, Phys. Rev. B68, 155411(2003)[VASP][Formation][Monolayer][Surface]
N. Lorente, M. F. G. Hedouin, R. E. Palmer and M. Persson, Phys. Rev. B68, 155401(2003)[DACAPO][VASP][Chemisorption][STM][Surface]
M. S. Miao and W. R. L. Lambrecht, Phys. Rev. B68, 155320(2003)[FP-LMTO][Heterocrytalline superlattice]
Z. Barticevic, P. Vargas, M. Pacheco and D. Altbir, Phys. Rev. B68, 155306(2003)[TB-LMTO][Perturbation potential][Monolayer][Surface]
A. Stroppa, S. Picozzi, A. Continenza and A. J. Freeman, Phys. Rev. B68, 155203(2003)[FLAPW][Ferromagnetism][Doped]
P. Larson, Phys. Rev. B68, 155121(2003)[WIEN2k][p_1/2 correction]
Z. H. Levine, J. H. Burnett and E. L. Shirley, Phys. Rev. B68, 155120(2003)[Photoelastic][Elastic]
S. R. Krishnakumar and D. D. Sarma, Phys. Rev. B68, 155110(2003)[Experiment][Theory][LMTO][X-ray photoemission]
G. Kontrym-Sznajd, et. al., Phys. Rev. B68, 155106(2003)[KKR][Fermi-surface mapping][Compton profile]
J. Yao, B. Deng, D. E. Ellis and J. A. Ibers, Journal of Solid State Chemistry 176, 5(2003)[Experiment][Theory][WIEN2k][Synthesis]
E. G. Noya, R. C. Longo and L. J. Gallego, J. Chem. Phys., Vol. 119, No. 21, 11130(2003)[Binding energy][Spin multiplicity][Cluster]
P. Liu and J. A. Rodriguez, J. Chem. Phys., Vol. 119, No. 20, 10895(2003)[DMOL³][CASTEP][Interaction][Nanoparticle][Surface]
B. M'Passi-Mabiala, S. Meza-Aguilar and C. Demangeat, Surface Science 547, 201(2003)[TB-LMTO][Magnetic map][Alloy thin film][Trilayer]
D. E. Jiang and E. A. Carter, Surface Science 547, 85(2003)[VASP-PAW][Adsorption][Diffusion][Energetics]
C. A. Pignedoli, R. Di Felice and C. M. Bertoni, Surface Science 547, 63(2003)[Growth]
A. Sanchez-Castillo, G. H. Cocoletzi and N. Takeuchi, Surface Science 547, 9(2003)[Adsorption]
G. W. Watson and J. Fearon, Surface Science 547, L853(2003)[VASP][Re-evaluation][Adsorption]
L. T. Kong, R. F. Zhang, Z. C. Li and B. X. Liu, Phys. Rev. B68, 134446(2003)[VASP-PAW][Magnetic][Alloy][Equilibrium/nonequilibrium]
H. C. Herper, L. Szunyogh, P. Entel and P. Weinberger, Phys. Rev. B68, 134421(2003)[SKKR-ASA][Interlayer exchange coupling][Electric transport]
W. Xie, B. Liu and D. G. Pettifor, Phys. Rev. B68, 134407(2003)[WIEN2k][Half-metallic][Ferromagnetism]
A. Vernes, H. Ebert and J. Banhart, Phys. Rev. B68, 134404(2003)[SPR-KKR-CPA][Electronic conductivity][Alloy]
D. Donadio, M. Bernasconi and F. Tassone, Phys. Rev. B68, 134202(2003)[PWSCF][CPMD][DFPT][Photoelasticity][Crystalline][Amorphous]
M. Krcmar and C. L. Fu, Phys. Rev. B68, 134110(2003)[VASP][Point-defect]
C. Bungaro, K. M. Rabe and A. D. Corso, Phys. Rev. B68, 134104(2003)[PWSCF][DFPT][Lattice instability][Ferromagnetic]
L. He and D. Vanderbilt, Phys. Rev. B68, 134103(2003)[VASP][Vacancy][Pinning][Domain wall]
S. C. Erwin and I. I. Mazin, Phys. Rev. B68, 132505(2003)[PAW][One-band][Superconductivity]
A. T. Zayak, et. al., Phys. Rev. B68, 132402(2003)[VASP-PAW][Phonon softeing][Lattice instability][Shape-memory]
Y. Y. Sun, et. al., Surface Science 546, L808(2003)[Experiment][Theory][VASP][LEED]
P. Junell, et. al., Surface Science 546, L797(2003)[Finger][Molecularly chemisorbed][Intermediated state][Adsorption]
S. Matsushima, et. al., Journal of Physics and Chemistry of Solids 64, 2417(2003)[CASTEP][WIEN2k][Undoped][Doped][Layered]
S. Kashida, W. Shimosaka, M. Mori and D. Yoshimura, Journal of Physics and Chemistry of Solids 64, 2357(2003)[Experiment][Theory][FP-LMTO][Valence band photoemission]
M.-L. Bocquet and P. Sautet, Chemical Physics Letters 382, 41(2003)[VASP][Thermal excitation][Surface][Variable-temperature STM contrast]
N. Jakse and A. Pasturel, Phys. Rev. Lett., Vol. 91, No. 19, 195501(2003)[VASP-PAW][Local order][Liquid][Supercooled]
C. Pickard and F. Mauri, Phys. Rev. Lett., Vol. 91, No. 19, 196401(2003)[GIPAW][Nolocal PS][Magnetic field]
L. Iordanidis, D. Bilc, S. D. Mahanti and M. G. Kanatzidis, J. AM. CHEM. SOC., 125, 13741(2003)[Experiment][Theory][Wien97][Structural diversity][Polymorphism][Modular]
W. F. Pasveer, et. al., Chemical Physics Letters 381, 392(2003)[VASP][Energy-level alignment][Polymer]
D. Spisak and J. Hafner, Surface Science 546, 27(2003)[VASP][Reconstruction][De-reconstruction][Ultrathin film]
D. R. Alfonso, A. V. Cugini and D. S. Sholl, Surface Science 546, 12(2003)[VASP][Binding][Alloy]
R. Vidya, et. al., Phys. Rev. Lett., Vol. 91, No. 18, 186404(2003)[FP-LMTO][Magnetic][One-dimensional][Substituted]
M. Otani, S. Okada and A. Oshiyama, Phys. Rev. B68, 125424(2003)[Energetics][1D chain][Encapsulated][Zigzag nanotube]
Y. Kim, J. Choi, K. J. Chang and D. Tomanek, Phys. Rev. B68, 125420(2003)[Defective][Nanotube][Molecular magnet]
Yi Liu, R. O. Jones, X. Zhao and Y. Ando, Phys. Rev. B68, 125413(2003)[CPMD][Inside][Nanotube]
G. Sun, M. Kertesz, J. Kürti and R. H. Baughman, Phys. Rev. B68, 125411(2003)[VASP][Dimensional change][Charge injection][Intercalation]
C. M. Wei and M. Y. Chou, Phys. Rev. B68, 125406(2003)[VASP][Quantum well state]
K. Nagao, J. B. Neaton and N. W. Ashcroft, Phys. Rev. B68, 125403(2003)[VASP][Adhesion][Interface]
X. Zhang, et. al., Phys. Rev. B68, 125323(2003)[CASTEP][Interface]
L. Plucinski, et. al., Phys. Rev. B68, 125304(2003)[Experiment][Theory][FHI98MD][ARPES]
G. K. H. Madsen, K. Schwarz, P. Blaha and D. J. Singh, Phys. Rev. B68, 125212(2003)[WIEN2k][Transport]
L. G. Wang and A. Zunger, Phys. Rev. B68, 125211(2003)[Dilute nonisovalent][Semiconductor alloy][Monodoping][Codoping][Cluster doping]
T. J. Scheidemntel, Phys. Rev. B68, 125210(2003)[WIEN2k][Transport coefficient]
M. S. Miao and W. R. L. Lambrecht, Phys. Rev. B68, 125204(2003)[FP-LMTO][Magnetic][Substitutional][Impurity]
W. T. Geng and K. S. Kim, Phys. Rev. B68, 125203(2003)[VASP][Structural][Magnetic][Ferromagnetic semiconductor][Doped]
A. Gali, Phys. Rev. B68, 125201(2003)[SIESTA][Aggregation][Interstitial]
D. Ködderitzsch, W. Hergert, Z. Szotek and W. M. Temmerman, Phys. Rev. B68, 125114(2003)[LMTO-ASA][SIC-LSD][Vacancy-induced][Half-metallicity]
M. Sing, et. al., Phys. Rev. B68, 125111(2003)[Wien97][Quasi-one-dimensional][Organic conductor]
A. H. Reshak and S. Auluck, Phys. Rev. B68, 125101(2003)[Wien97][Optical][Intercalated]
F. Shimojo and M. Aniya, Journal of the Physical Society of Japan, Vol. 72, No. 11, 2702(2003)[Diffusion][Mobile ion][Bond fluctuation][Superionic conductor]
F. Shimojo, K. Hoshino and Y. Zempo, Journal of the Physical Society of Japan, Vol. 72, No. 11, 2822(2003)[Anomalous structural change][Liquid][Pressure]
M. Geshi, T. Hoshi and T. Fujiwara, Journal of the Physical Society of Japan, Vol. 72, No. 11, 2880(2003)[Million-atom MD][Order-N][Parallel computation]
K. Kobayashi, M. Arai and K. Yamamoto, Journal of the Physical Society of Japan, Vol. 72, No. 11, 2886(2003)[Varius compression condition]
N. Soheilnia, A. Assoud and H. Kleinke, Inorg. Chem., 42, 7319(2003)[Experiment][Theory][TB-LMTO][Ternary]
D. Zahn, J. Phys. Chem. B, 107, 12303(2003)[CPMD][Acid-catalyzed][Aqueous solution]
F. Mittendorfer, C. Thomazeau, P. Raybaud and H. Toulhoat, J. Phys. Chem. B, 107, 12287(2003)[VASP-PAW][Adsorption][Unsaturated]
H. Grönbeck and P. Broqvist, J. Phys. Chem. B, 107, 12239(2003)[CASTEP][Modification][Interaction]
C. C. Wilson, L. H. Thomas and C. A. Morrison, Chemical Physics Letters 381, 102(2003)[Experiment][Theory][Gaussian98][VASP][Neutron diffraction]
M. Sulpizi, P. Carloni, J. Hutter and U. Rothlisberger, Phys. Chem. Chem. Phys., 5, 4798(2003)[CPMD][Hybrid TDDFT/MM][Optical][Solution]
X. K. Shu, P. Jiang and J. G. Che, Surface Science 545, 199(2003)[Surface alloying][Surface state shift]
K. M. Rosso and E. S. Ilton, J. Chem. Phys., Vol. 119, No. 17, 9207(2003)[CASTEP][Charge transport][Kinetics][Electron transfer][Octahedral sheet]
J. Z. Sexton, et. al., J. Chem. Phys., Vol. 119, No. 17, 9191(2003)[Experiment][Theory][VASP][STM][Surface][Displacement][Insertion][Backbond]
C. Zhang and P. J. D. Lindon, J. Chem. Phys., Vol. 119, No. 17, 9183(2003)[CASTEP][Interface]
M. Pagliai, S. Raugei, G. Cardini and V. Schettino, J. Chem. Phys., Vol. 119, No. 17, 9063(2003)[CPMD][Intramolecular solvation][Reaction]
T. Ogitsu, E. Schwegler, F. Gygi and G. Galli, Phys. Rev. Lett., Vol. 91, No. 17, 175502(2003)[Melting][Pressure]
Z. Wu, et. al., J. Mater. Chem., 13, 2561(2003)[Experiment][Theory][TB-LMTO-ASA47][Ionic mobility]
Y. Yan and M. M. Al-Jassim, Surface Science 545, 34(2003)[VASP][Adsorption][Molecule]
K. Kim, B. Song, S. Jeong and H. Kang, J. Phys. Chem. B, 107, 11987(2003)[Experiment][Theory][VASP][Adsorption][Surface]
H. Langer and N. L. Doltsinis, Phys. Chem. Chem. Phys., 5, 4516(2003)[CPMD][Selective photostabilization]
T. Miyake and S. Saito, Chemical Physics Letters 380, 589(2003)[Geometry][Rhombohedral][Polymer]
A. Eiguren, et. al., Phys. Rev. Lett., Vol. 91, No. 16, 166803(2003)[PWSCF][Electron-phonon interaction][Surface]
W. Orellana, R. H. Miwa and A. Fazzio, Phys. Rev. Lett., Vol. 91, No. 16, 166802(2003)[SIESTA][Nanotube][Adsorbed][Surface]
M. Stengel, A. De Vita and A. Baldereschi, Phys. Rev. Lett., Vol. 91, No. 16, 166101(2003)[Adatom-vacancy mechanism][Reconstruction]
J. M. Carlsson, H. S. Domingos, P. D. Bristowe and Bo Hellsing, Phys. Rev. Lett., Vol. 91, No. 16, 165506(2003)[DACAPO][CASTEP][GB][Interfacial complex][Charge transport]
M. A. Morales, E. Baggio-Saitovitch and S. Frota-Pessoa, Phys. Rev. B68, 094430(2003)[Experiment][Theory][RS-LMTO-ASA][Impurity]
N. Stojic, J. W. Davenport, M. Komelj and J. Glimm, Phys. Rev. B68, 094407(2003)[WIEN2k][Surface magnetic moment]
M. Gastreich, J. D. Gale and C. M. Marian, Phys. Rev. B68, 094110(2003)[CASTEP][Charged particle][Ceramics][Probing][Capability]
K. Kunc, I. Loa and K. Syassen, Phys. Rev. B68, 094107(2003)[WIEN2k][PAW][ABINIT][EOS][Phonon][High pressure]
M. S. Miao, V. E. Van Doren and J. L. Martins, Phys. Rev. B68, 094106(2003)[VCS][High pressure][Molecular dissociation][Molecular crystal]
D. J. Siegel and J. C. Hamilton, Phys. Rev. B68, 094105(2003)[VASP-PAW][Solubility][Diffusion][Clustering]
X.-G. Zhang, W. H. Butler and A. Bandyopadhyay, Phys. Rev. B68, 092402(2003)[layer-KKR][Layer][Tunneling junction]
M. S. Miao and W. R. L. Lambrecht, Phys. Rev. B68, 092103(2003)[VCS][Unified path][High pressure transition][Polytype]
L. Udvardi, L. Szunyogh, K. Palotas and P. Weinberger, Phys. Rev. B68, 104436(2003)[KKR][Relativistic][Spin wave][Thin magnetic film]
A. Fujita, K. Fukamichi, J.-T. Wang and Y. Kawazoe, Phys. Rev. B68, 104431(2003)[Experiment][Theory][Wien97][Large magnetovolume][Itinerant-electron][Metamagnetic]
Z. Szotek, et. al., Phys. Rev. B68, 104411(2003)[LMTO-ASA][SIC][Half-metallic]
L. Liu, Y. P. Feng and Z. X. Shen, Phys. Rev. B68, 104102(2003)
R. Miotto, R. H. Miwa and A. C. Ferraz, Phys. Rev. B68, 115436(2003)[Adsorption][Surface]
O. Gülseren, T. Yildirim and S. Ciraci, Phys. Rev. B68, 115419(2003)[Formation][Quantum][Sigle nanotube][Modulating][Adsorption]
M. Krcmar and C. L. Fu, Phys. Rev. B68, 115404(2003)[FLAPW][Slab][Surface conduction]
W. Lu, W. G. Schmidt and J. Bernholc, Phys. Rev. B68, 115327(2003)[Real-space][Reaction][Dimer cleavage][Interface]
A. A. Bonapasta, F. Filippone and P. Giannozzi, Phys. Rev. B68, 115202(2003)[PWSCF][Passivation][Alloy]
W. Schöne, D. S. Su and W. Ekardt, Phys. Rev. B68, 115102(2003)[Experiment][Theory][Wien95][Dyanmical electronic response]
J. Kunes, et. al., Phys. Rev. B68, 115101(2003)[WIEN2k][LDA+U][Orbital moment][Collapse][Pressure]
A. Yu. Dobin, et. al., Phys. Rev. B68, 113408(2003)[Fully strained][Film]
G. M. Dalpian, A. J. R. da Silva and A. Fazzio, Phys. Rev. B68, 113310(2003)[VASP][Ferromagnetic semiconductor]
G. Lee and E. Yoon, Phys. Rev. B68, 113304(2003)[Evolution][Surface][TBMD]
I. S. Elfimov, T. Saha-Dasgupta and M. A. Korotin, Phys. Rev. B68, 113105(2003)[LDA+U][c-axis pair]
B. R. Sahu and L. Kleinman, Phys. Rev. B68, 113101(2003)[WIEN2k][Magnetic]
W. De La Cruz, et. al., Journal of Physics and Chemistry of Solids 64, 2273(2003)[Experiment][Theory][Wien97][Thin film][Grow][Reactive laser ablation]
G. Volpilhac, H. F. Busnengo, W. Dong and A. Salin, Surface Science 544, 329(2003)[VASP][Scattering]
J. R. Kitchin, et. al., Surface Science 544, 295(2003)[Experiment][Theory][DACAPO][Elucidation][Active surface][Bimetallic surfaces]
T. R. Mattsson and S. J. Paddison, Surface Science 544, L697(2003)[VASP-PAW][Interface]
D. R. Jennison and T. R. Mattsson, Surface Science 544, L689(2003)[VASP][Strong nanometer-thin][Interface]
M. Yoshino, et. al., Solid State Ionics 162 - 163, 127(2003)[CASTEP][DVXa][Local][Geometry][Energetics][Acceptor-doped]
C. Soulard, et. al., Journal of Solid State Chemistry 175, 353(2003)[VASP][WIEN2k][Metal-ligand][Bonding]
D. Dai, H.-J. Koo and M.-H. Whangbo, Journal of Solid State Chemistry 175, 341(2003)[WIEN2k][Spin exchange interaction][Ferromagnetic]
S. Coste, et. al., Journal of Solid State Chemistry 175, 133(2003)[Experiment][Theory][VASP-PAW][Infinite straight chain][Polar solvent]
T. Morishita, Chemical Physics Letters 380, 342(2003)[FPMD][High pressure][Temperature][Crystallization][Liquid]
X. Chen, Y. Bai, X. Zhou and X. Yang, Chemical Physics Letters 380, 330(2003)[PARSEC_CODE][Optical][Cluster]
L. van Eijck, M. R. Johnson and G. J. Kearley, J. Phys. Chem. A, 107, 8980(2003)[VASP][DMol3][Intermolecular interaction]
X. G. Xu, et. al., J. Phys. Chem. B, 107, 11648(2003)[Experiment][Theory][CASTEP][EELS]
W. Chen, et. al., J. Phys. Chem. B, 107, 11597(2003)[Experiment][Theory][CASTEP][Atomic scale][Nanocluster][Surface]
C. Massobrio and Y. Pouillon, J. Chem. Phys., Vol. 119, No. 16, 8305(2003)[Structural][Cluster]
A. Puzder, A. J. Williamson, F. A. Reboredo and G. Galli, Phys. Rev. Lett., Vol. 91, No. 15, 157405(2003)[GP-code][Structural stability][OPtical][Nanomaterial][Reconstructed surface]
T. Akao, et. al., Phys. Rev. Lett., Vol. 91, No. 15, 156405(2003)[Experiment][Theory][FLAPW][Charge-ordered state][Single-crystalline][Thin film][X-ray anomalous diffraction]
A. Riss, P. Blaha, K. Schwarz and J. Zemann, Kristallogr. 218, 585(2003)[WIEN2k][Octahedral distortion]
B. Li, A. Mudring and J. D. Corbett, Inorg. Chem., 42, 6940(2003)[Experiment][Theory][TB-LMTO-ASA47][Synthesis][Characterization]
A. M. Guloy, A. Mudring and J. D. Corbett, Inorg. Chem., 42, 6673(2003)[Experiment][Theory][TB-LMTO-ASA47][Interstitial][Classical valence state]
R. D. Doerksen, B. Chen and M. L. Klein, Chemical Physics Letters 380, 150(2003)[CPMD][Intramolecular]
S. Dag, O. Gülseren and S. Ciraci, Chemical Physics Letters 380, 1(2003)[Adsorbed][Nanotube]
A. V. Bandura and J. D. Kubicki, J. Phys. Chem. B, 107, 11072(2003)[CASTEP][Force field parameter]
P. Strasser, et. al., J. Phys. Chem. B, 107, 11013(2003)[Experiment][Theory][High throughput][Theoretical predicitve screening][New fuel cell][Anode catalyst]
W. A. Dino, R. Muhida, H. Nakanishi and H. Kasai, Journal of the Physical Society of Japan, Vol. 72, No. 10, 2413(2003)[DACAPO][Magnetic adsorbate][Spin polarization][Planar]
F. Shimojo, K. Hoshino and Y. Zempo, Journal of the Physical Society of Japan, Vol. 72, No. 10, 2417(2003)[Bonding][Liquid][Pressure][Maxiamlly localized Wannnier function][Ultrasoft-PS]
T. Hoshi and T. Fujiwara, Journal of the Physical Society of Japan, Vol. 72, No. 10, 2429(2003)[Order-N][Dynamical brittle fracture][Nanocrystalline][Large-scale][TB]
S. Meng, E. G. Wang and S. Gao, J. Chem. Phys., Vol. 119, No. 15, 7617(2003)[VASP][Molecular picture][Interaction]
A. Tilocca and A. Selloni, J. Chem. Phys., Vol. 119, No. 14, 7445(2003)[Raction pathway][Free energy barrier][Defect-induced][Dissociation][Surface]
A. K. Singh, T. M. Briere, V. Kumar and Y. Kawazoe, Phys. Rev. Lett., Vol. 91, No. 14, 146802(2003)[Magnetism][Doped][Nanotube]
K. S. Thygesen and K. W. Jacobsen, Phys. Rev. Lett., Vol. 91, No. 14, 146801(2003)[DACAPO][Four-atom period][Conductance][Monatomic][Wire]
T. Yamasaki, K. Kato and T. Uda, Phys. Rev. Lett., Vol. 91, No. 14, 146102(2003)[Surface][Lateral growth][Formation][Center]
W. A. Dino, R. Muhida, H. Nakanishi and H. Kasai, Journal of the Physical Society of Japan, Vol. 72, No. 10, 2413(2003)[DACAPO][Magnetic adsorbate][Spin polarization][Planar]
F. Shimojo, K. Hoshino and Y. Zempo, Journal of the Physical Society of Japan, Vol. 72, No. 10, 2417(2003)[Bonding][Liquid][Pressure][Maxiamlly localized Wannnier function][Ultrasoft-PS]
T. Hoshi and T. Fujiwara, Journal of the Physical Society of Japan, Vol. 72, No. 10, 2429(2003)[Order-N][Dynamical brittle fracture][Nanocrystalline][Large-scale][TB]
H. R. Gong, L. T. Kong and B. X. Liu, J. Mater. Res., Vol. 18, No. 10, 2300(2003)[VASP][Prediction][Metastable phase formation][Immiscible][Interatomic potential]
L. Rosso and M. E. Tuckerman, Solid State Ionics 161, 219(2003)[CPMD][Direct evidence][Anomalous charge transport][Atmosphere]
R. Hammerling, J. Zabloudil and S. Gallego, Philosophical Magazine, Vol. 83, No. 27, 3159(2003)[FLAPW][SKKR][Reorientation transition]
M. C. Righi, et. al., Phys. Rev. Lett., Vol. 91, No. 13, 136101(2003)[Homoepitaxial][Growth]
S. Curtarolo, et. al., Phys. Rev. Lett., Vol. 91, No. 13, 135503(2003)[VASP][Predicting crystal structure][Data mining]
D. M. Clatterbuck, C. R. Krenn, M. L. Cohen and J. W. Morris, Jr., Phys. Rev. Lett., Vol. 91, No. 13, 135501(2003)[ABINIT][Phonon instability][Ideal strength]
J. A. Steckel, A. Eichler and J. Hafner, Phys. Rev. B68, 085416(2003)[Experiment][Theory][VASP-PAW][Adsorption][Precovered][Surface]
M. H. F. Sluiter and Y. Kawazoe, Phys. Rev. B68, 085410(2003)[VASP][Cluster expansion][Adsorption][Chemisorption]
G. B. Grad, et. al., Phys. Rev. B68, 085404(2003)[WIEN2k][Spintronic][Photoemission][STM]
C. Berthod, N. Binggeli and A. Baldereschi, Phys. Rev. B68, 085323(2003)[Schottky barrier height][Polar interface]
K. Lee and W. E. Pickett, Phys. Rev. B68, 085308(2003)[ABINIT][Born effective charge][Infrared response]
L. E. Ramos, et. al., Phys. Rev. B68, 085209(2003)[VASP][Substitutional impurity]
A. Polimeni, et. al., Phys. Rev. B68, 085204(2003)[Experiment][Theory][PWSCF][Lattice relaxation][Irradiation][Semiconductor alloy]
C. W. M. Castleton and S. Mirbt, Phys. Rev. B68, 085203(2003)[Defect][Complex][Doped]
B. Szucs, et. al., Phys. Rev. B68, 085202(2003)[FHI96MD][Vacancy]
T. Thonhauser, et. al., Phys. Rev. B68, 085201(2003)[WIEN2k][Thermoelectric][Pressure][Uniaxial stress]
K. Matsunaga, T. Tanaka, T. Yamamoto and Y. Ikuhara, Phys. Rev. B68, 085110(2003)[VASP][Intrinsic defect]
F. Ladstädter, et. al., Phys. Rev. B68, 085107(2003)[Wien97][Hot-electron lifetime][Ballistic][Electron emission spectroscopy]
J. Schoenes, et. al., Phys. Rev. B68, 085102(2003)[Experiment][Theory][WIEN2k][Optical]
G. Bouzerar, J. Kudrnovsky, L. Bergqvist and P. Bruno, Phys. Rev. B68, 081203(R)(2003)[TB-LMTO][CPA][Ferromagnetism][Diluted magnetic semiconductor][Mean-field][RPA][MC]
X. Z. Ji, F. Jona and P. M. Marcus, Phys. Rev. B68, 075421(2003)[Wien97][Metastable tetragonal state]
S. K. Desai and M. Neurock, Phys. Rev. B68, 075420(2003)[VASP][Solvent][Dissociation][Alloy]
Z. Chen, K. M. Neyman, A. B. Gordienko and N. Rösch, Phys. Rev. B68, 075417(2003)[VASP-PAW][Surface][Stability][Alloy][Slab model]
S. Gemming and G. Seifert, Phys. Rev. B68, 075416(2003)[ABINIT][Nanotube bundle]
M.-L. Bocquet, A. Michaelides, P. Sautet and D. A. King, Phys. Rev. B68, 075413(2003)[VASP][Initial stage][Reduction][Surface][STM simulation]
J. Olander and K. Larsson, Phys. Rev. B68, 075411(2003)[CASTEP][Initial growth]
S. Chan, W. Yim, X. G. Gong and Z. Liu, Phys. Rev. B68, 075404(2003)[VASP][Nanotube bundle][High pressure][Transformation][Low-symmetry]
J. I. Beltran, et. al., Phys. Rev. B68, 075401(2003)[SIESTA][Bond formation][Interface]
S. Limpijumnong, J. E. Northrup and C. G. Van de Walle, Phys. Rev. B68, 075206(2003)[Identification][Configuration][p-type][Vibrational frequency]
F. Sökeland, M. Rohlfing, P. Krüger and J. Pollmann, Phys. Rev. B68, 075203(2003)[SIRC-DFT][Quasiparticle][Alloy]
P. Mahadevan and A. Zunger, Phys. Rev. B68, 075202(2003)[VASP][Ferromagnetism][Doped][Substitutional-interstitial complex]
C. Kilic and A. Zunger, Phys. Rev. B68, 075201(2003)[VASP][n-type doping][Passivation]
G. Poulet, P. Sautet and E. Artacho, Phys. Rev. B68, 075118(2003)[VASP][SIESTA][Linear-scaling localized basis][Microporous]
G. Robert, A. Pasturel and B. Siberchicot, Phys. Rev. B68, 075109(2003)[WIEN2k][Stability]
C. A. Rozzi, F. Manghi and F. Parmigiani, Phys. Rev. B68, 075106(2003)[LMTO-ASA][Fermi surface][Conduction-band]
A. S. Barnard, S. P. Russo and I. K. Snook, Phys. Rev. B68, 073406(2003)[VASP][Coexistance][Bucky][Fullerene]
G. Kresse, A. Gil and P. Sautet, Phys. Rev. B68, 073401(2003)[VASP-PAW][Significante][Single-electron]
J. M. Ripalda, et. al., Phys. Rev. B68, 073311(2003)[SIESTA][Interaction]
D. Cai, J. Kang and Z. Zhu, Phys. Rev. B68, 073305(2003)[Mixed basis][Layer][In-plane compressive strain][Interface]
C. Persson and A. Zunger, Phys. Rev. B68, 073205(2003)[WIEN2k][s-d coupling]
A. A. Bonapasta and F. Filippone, Phys. Rev. B68, 073202(2003)[PWSCF][Lattice relaxation][Alloy]
T. Ichikawa, Surface Science 544, 58(2003)[FHI98md][Atomic geometry][Reconstructed]
C. Morin, et. al., Surface Science 540, 474(2003)[VASP][Adsorption][Dissociation]
M. J. S. Spencer, A. Hung, I. K. Snook and I. Yarovsky, Surface Science 540, 420(2003)[VASP][Adsorption]
S. Pick and H. Dreysse, Surface Science 540, 389(2003)[TB-LMTO-ASA][Gas adsorption effect][Ferromagnetic]
J. Greeley and M. Mavrikakis, Surface Science 540, 215(2003)[DACAPO][Subsurface][Diffusional][Coverage-dependent]
F. E. Olsson and M. Persson, Surface Science 540, 172(2003)[VASP-PAW][Adsorption][Overlayer][Stepped][Flat]
E. Fois, et. al., J. Phys. Chem. B, 107, 10767(2003)[CPMD][Defect][Inner surface][Mesoporous]
T. Ikeda and K. Terakura, J. Chem. Phys., Vol. 119, No. 13, 6784(2003)[CPMD][Structural transformation][Cage]
J. Cho and L. Kleinman, J. Chem. Phys., Vol. 119, No. 13, 6744(2003)[Adsorption][Reaction]
S. Piccinin, A. Selloni, S. Scandolo, R. Car and G. Scoles, J. Chem. Phys., Vol. 119, No. 13, 6729(2003)[Metal-molecule-metal][Zero bias]
M. Pagliai, G. Cardini, R. Righini and V. Shettino, J. Chem. Phys., Vol. 119, No. 13, 6655(2003)[CPMD][Bond dynamics][Liquid]
D. Segev and S. Wei, Phys. Rev. Lett., Vol. 91, No. 12, 126406(2003)[ABINIT][Design][Shallow donor level][Isovalent-donor coupling]
Y. Kim, E. Lee and K. J. Chang, Phys. Rev. Lett., Vol. 91, No. 12, 125503(2003)[Electrically deactivating][Nearest-neighbor donor-pair][Defect]
I. Hase, Phys. Rev. B68, 064506(2003)[KANSAI-94][Superconducting]
D. Alfe, Phys. Rev. B68, 064423(2003)[VASP][Direct coexistance][Solid][Liquid]
A. Svane, Phys. Rev. B68, 064422(2003)[FP-LMTO][Hyperfine]
G. E. Grechnev, R. Ahuja and O. Eriksson, Phys. Rev. B68, 064414(2003)[FP-LMTO][Magnetic susceptibility][Sismic anisotropy][Earth's inner core]
A. V. Ponomareva, et. al., Phys. Rev. B68, 064409(2003)[LMTO-ASA+M][Magnetization][Unsegragated][Segregated][Surface][Binary alloy]
M. P. Desjarlais, Phys. Rev. B68, 064204(2003)[VASP][Liquid][Hugoniot][Reshock][Reverberation timing]
G. Kh. Rozenberg, et. al., Phys. Rev. B68, 064105(2003)[Experiment][Theory][FP-LMTO][Pressure-induced structural transformation][Mott insulator]
S. Sanvito, Phys. Rev. B68, 054425(2003)[SIESTA][Ferromagnetism][Heterostructure]
B. Sanyal, L. Bergqvist and O. Eriksson, Phys. Rev. B68, 054417(2003)[VASP-PAW][TB-LMTO-ASA][Ferromagnetic]
Z. Szotek, et. al., Phys. Rev. B68, 054415(2003)[LMTO-ASA][SIC][Charge order]
M. M. G. Alemany and J. R. Chelikowsky, Phys. Rev. B68, 054206(2003)[Edge-shareing][Precursor][Defect][Amorphous]
J. Kang, E.-C. Lee and K. J. Chang, Phys. Rev. B68, 054106(2003)[Structural phase transformation][Pressure]
S. L. Qiu and P. M. Marcus, Phys. Rev. B68, 054103(2003)[WIEN2k][Elasticity][Nonmagnetic][Pressure]
Q. M. Hu, et. al., Phys. Rev. B68, 054102(2003)[ABINIT][Geometric]
K. Kokko, V. Kulmala, J. A. Keiro and W. Hergert, Phys. Rev. B68, 052503(2003)[TB-LMTO][Resonant inelastic X-ray scattering]
G. Brown, et. al., Phys. Rev. B68, 052405(2003)[LKKR][FLAPW][KKR-CPA][Competition][Ferromagnetism][Antiferromagnetism]
C. Ederer, M. Komelj and M. Fähnle, Phys. Rev. B68, 052402(2003)[TB-LMTO][Wien97][XMCD][Magnetism][Various dimensionalities]
H. W. Eng, P. W. Barnes, B. M. Auer and P. M. Woodward, Journal of Solid State Chemistry 175, 94(2003)[Experiment][Theory][TB-LMTO-ASA47][CAESAR][Perovskite family]
M. Zhang, et. al., Solid State Communications 128, 107(2003)[Theory][Experiment][LAPW][DTA][SQUID][semi-Heusler][Ferromagnet][Transport]
V. Pardo, M. Iglesias, D. Baldomir, J. Castro and J. E. Arias, Solid State Communications 128, 101(2003)[Wien97][Geometry optimization][Magnetic]
"13 th International Conference on Ternary and Multinary Compounds", Journal of the Physics and Chemistory of Solids, Vol. 64, No. 9-10, 2003, Many papers for band calculations.
X. Li and A. A. Gewirth, J. AM. CHEM. SOC., 125, 11674(2003)[CASTEP][Potential-dependent reorientation][Electrode]
D. Fernandez, V. Botella, V. J. Herrero and R. Escribano, J. Phys. Chem. B, 107, 10608(2003)[SIESTA][Spectra][Acid]
M. Gaigeot and M. Sprik, J. Phys. Chem. B, 107, 10344(2003)[CPMD][Gaussian98][Infrared spectrum]
S. Yamagishi, S. J. Jenkins and D. A. King, Surface Science 543, 12(2003)[CASTEP][Chemisorbed]
X. Gong, P. Hu and R. Raval, J. Chem. Phys., Vol. 119, No. 12, 6324(2003)[CASTEP][Catalytic]
Z. Liu, P. Hu and M. Lee, J. Chem. Phys., Vol. 119, No. 12, 6282(2003)[CASTEP][Insight][Reaction][Surface]
S. Gao, J. R. Hahn and W. Ho, J. Chem. Phys., Vol. 119, No. 12, 6232(2003)[Wien97][Adsorption][Bonding]
A. D. Boese, A. Chandra, J. M. L. Martin and D. Marx, J. Chem. Phys., Vol. 119, No. 12, 5965(2003)[QM][CPMD][HCTH][Delicate case][Bonding]
M. Valiev, E. J. Bylaska and J. H. Weare, J. Chem. Phys., Vol. 119, No. 12, 5955(2003)[PAW][Metal dimer]
S. S. Alexandre, E. Artacho, J. M. Soler and H. Chacham, Phys. Rev. Lett., Vol. 91, No. 10, 108105(2003)[Smalle polaron][Dry DNA]
A. H. Nevidomskyy, G. Csanyi and M. C. Payne, Phys. Rev. Lett., Vol. 91, No. 10, 105502(2003)[CASTEP][Active substitutional][Impurity][Nanotube]
T. J. Scheidemantel and J. V. Badding, Solid State Communications 127, 667(2003)[WIEN2k]
Y. Nakata, Materials Transactions, Vol. 44, No. 9, 1706(2003)[WIEN2k][Magnetic][Martensite]
F. Costanzo, C. Sbraccia, P. L. Silvestrelli and F. Ancilotto, J. Phys. Chem. B, 107, 10209(2003)[CPMD][Chemisorption]
T. Kubo and H. Nozoe, Surface Science 542, 177(2003)
T. Chan, C. Wang, Z. Lu and K.-M. Ho, Surface Science 542, L649(2003)[VASP][Dimer chain]
J. A. Rodriguez, X. Wang, J. C. Hanson and G. Liu, J. Chem. Phys., Vol. 119, No. 11, 5659(2003)[Experiment][Theory][CASTEP][XRD][XANES][Raman]
B. Lazarovits, L. Szunyogh, P. Weinberger and B. Ujfalussy, Phys. Rev. B68, 024433(2003)[KKR][Magnetic][Chain][Surface]
R. Valenti, T. Saha-Dasgupta and F. Mila, Phys. Rev. B68, 024411(2003)[Wien97][TB-LMTO-ASA47][Spin gap system][Coupled spin dimer]
A. K. Arzhnikov, L. V. Dobysheva, D. V. Fedorov and V. M. Uzdin, Phys. Rev. B68, 024407(2003)[SKKR-ASA][FP-SKKR][WIEN2k][Hyperfine field][Magnetic moment][Multilayer]
M. M. G. Alemany and J. L. Martins, Phys. Rev. B68, 024110(2003)[VCS-NPT][Nonmolecular phase][Metastable phase][Low pressure]
J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and B. Johansson, Phys. Rev. B68, 020504(R)(2003)[Superconductivity][Hole-doped]
L. Wirtz, A. Rubio, R. A. de la Concha and A. Loiseau, Phys. Rev. B68, 045425(2003)[ABINIT][Lattice dynamics][Nanotube]
M. Verstraete and J. Charlier, Phys. Rev. B68, 045423(2003)[ABINIT][Nanotube bundle]
J. M. An, et. al., Phys. Rev. B68, 045419(2003)[PARTEC][PETOT][Quantization][Quantum-well]
W. Olovsson, E. Holmström, A. Sandell and I. A. Abrikosov, Phys. Rev. B68, 045411(2003)[KKR-CPA][CLS][Surface bimetallic system]
T. Chan, et. al., Phys. Rev. B68, 045410(2003)[Stability]
T. Ono and K. Hirose, Phys. Rev. B68, 045409(2003)[FPMD][Peierls instability][Infinite single row][Wire]
K. Reuter and M. Scheffler, Phys. Rev. B68, 045407(2003)[Wien97][Composition][Surface][Catalytic formation]
J. A. Li, et. al., Phys. Rev. B68, 045402(2003)[Experiment][Theory][VASP][Surface][Dynamics]
P. Sen, et. al., Phys. Rev. B68, 045314(2003)[VASP]
A. Chakrabarti and K. Kunc, Phys. Rev. B68, 045304(2003)[VASP][Atomic ordering][Surfactant]
D. C. Mueller, E. Alonso and W. Fichtner, Phys. Rev. B68, 045208(2003)[VASP-PAW][Deactivation][Vacancy-impurity cluster]
G. T. de Laissardiere, Phys. Rev. B68, 045117(2003)[TB-LMTO-ASA46][Interplay][Medium-range atomic order]
N. Franco, et. al., Phys. Rev. B68, 045116(2003)[FP-LMTO]
A. Filippeti and N. A. Spaldin, Phys. Rev. B68, 045111(2003)[Pseudo-SIC][Strong-correlation][Born effective charge]
J. Y. Rhee, Y. V. Kudryavtsev and Y. P. Lee, Phys. Rev. B68, 045104(2003)[TB-LMTO-ASA47][Optical][Magnetic][Magneto-optical][Stoichiometric][Alloy]
K. A. Fichthorn, M. L. Merrick and M. Scheffler, Phys. Rev. B68, 041404(R)(2003)[FHI98MD][Nanostructure][Surface][Interaction]
S. V. Dudiy and A. Zunger, Phys. Rev. B68, 041302(R)(2003)[VASP-PAW][Optical][Long-range order][Alloy]
J. E. Northrup and M. L. Chabinyc, Phys. Rev. B68, 041202(R)(2003)[Gap state][Organic semiconductor]
V. R. Coluci, et. al., Phys. Rev. B68, 035430(2003)[SIESTA][Nanotube]
H. J. Xiang, J. Yang, J. G. Hou and Q. Zhu, Phys. Rev. B68, 035427(2003)[VASP][Small-radius][Single-walled][Nanotube]
P. Monachesi, et. al., Phys. Rev. B68, 035426(2003)[FP-LMTO][Depth-resolved optical anisotropy][Surface]
F. J. Riberio and M. L. Cohen, Phys. Rev. B68, 035423(2003)[Infinite monatomic chain]
F. Bottin, F. Finocchi and C. Noguera, Phys. Rev. B68, 035418(2003)[ABINIT][Stability][Polar surface]
S. Chacko, D. G. Kanhere and I. Boustani, Phys. Rev. B68, 035414(2003)[VASP][Cluster][Ring][Tube][Plane][Cage]
P. Krüger and A. Kotani, Phys. Rev. B68, 035407(2003)[TB-LMTO-ASA47][Core-level photoemission][Film]
P. Scharoch, J. Neugebauer and M. Scheffler, Phys. Rev. B68, 035403(2003)[FHI98MD][Substitutional adsorption]
J. Zhao and R. Xie, Phys. Rev. B68, 035401(2003)[CASTEP][Cluster-assembled]
C. Kumpf, et. al., Phys. Rev. B68, 035339(2003)[fhi96md][Vibrational dynamics][Surface][X-ray diffraction][Raman spectroscopy][
S. Wang, W. Lu, W. G. Schmidt and J. Bernholc, Phys. Rev. B68, 035329(2003)[Nanowire-induced optical anisotropy][Surface]
C. Persson and A. Zunger, Phys. Rev. B68, 035212(2003)[LAPW][Deep valence- and conduction-band states]
D. West, S. K. Estreicher, S. Knack and J. Weber, Phys. Rev. B68, 035210(2003)[SIESTA][Interaction][Self-interstitial]
G. P. Das, B. K. Rao and P. Jena, Phys. Rev. B68, 035207(2003)[Gaussian98][TB-LMTO][Ferromagnetism][Cluster]
E. Mete, R. Shaltaf and S. Ellialtioglu, Phys. Rev. B68, 035119(2003)[ABINIT][
T. Miyazaki and T. Ohno, Phys. Rev. B68, 035116(2003)[Pressure][Molecular solid]
T. Nautiyal, S. J. Youn and K. S. Kim, Phys. Rev. B68, 033407(2003)[Wien97][VASP][Dimensionality]
A. Franceschetti and S. T. Pantelides, Phys. Rev. B68, 033313(2003)[Excited-state relaxation][Franck-Condon shift][Quantum dot]
P. H. Hahn, et. al., Phys. Rev. B68, 033311(2003)[Real-space][Surface][Adsorbate]
S. Thachepan, et. al., Phys. Rev. B68, 033310(2003)[Experiment][Theory][EELS][Surface vibration]
M. S. Park and B. I. Min, Phys. Rev. B68, 033202(2003)[LMTO-ASA][Spintronic][Electrochromic][Device][Intercalated]
D. Gout, E. Benbow, O. Gourdon and G. J. Miller, Journal of Solid State Chemistry 174, 471(2003)[Experiment][Theory][TB-LMTO-ASA47][Crystallographic][Magnetic][New ternary intermetallic][Phase diagram]
Fu Q. Huang, et. al., Journal of Solid State Chemistry 174, 334(2003)[Experiment][Theory][TB-LMTO-ASA][Synthesis][Optical]
N. A. Benedek, M. J. S. Spencer, K. Latham and I. Yarovsky, Chemical Physics Letters 378, 400(2003)[VASP][Bonding][Mixed ligand]
U. Hantsch, B. Winkler and V. Milman, Chemical Physics Letters 378, 343(2003)[CASTEP][Isotypism]
X. Han, Y. Zhang and H. Xu, Chemical Physics Letters 378, 269(2003)[CASTEP][Adhesion][Interface]
J. Y. Kim, et. al., J. AM. CHEM. SOC., 125, 10684(2003)[Experiment][Theory][CASTEP][XRD][XANES/EXAFS][Embedding][Kinetic effect][Formation]
A. C. Faro, et. al., Phys. Chem. Chem, Phys., 5, 3811(2003)[Experiment][Theory][ABINIT][Formation][EXAFS]
H. Sato, K. Ono, T. Sasaki and A. Yamagishi, J. Phys. Chem. B, 107, 9824(2003)[CASTEP][Two-dimensional]
L. Benco, J. Hafner, F. Hutschka and T. Toulhoat, J. Phys. Chem. B, 107, 9756(2003)[VASP][Physisorption][Chemisorption][Bronsted acid][12-member ring]
W. Yim, X. G. Gong and Z. Liu, J. Phys. Chem. B, 107, 9363(2003)[VASP][Chemisorption][Nanotube]
T. Bligaad, et. al., J. Phys. Chem. B, 107, 9325(2003)[DACAPO][Compensation effect][Heterogeneous catalysis]
Ye Xu and M. Marvikakis, J. Phys. Chem. B, 107, 9298(2003)[DACAPO][Adsorption][Dissociation][Surface][Step and strain]
R. H. Miwa, R. Miotto and A. C. Ferraz, Surface Science 542, 101(2003)[Reconstruction]
Y. Wang and G. S. Hwang, Surface Science 542, 72(2003)[VASP][Adsorption][Stoichiometric]
K. R. Kganyago, P. E. Ngoepe and C. R. A. Catlow, Solid State Ionics 159, 21(2003)[CASTEP][Voltage]
S. Ostanin, V. Trubitsin, J. B. Staunton and S. Y. Savrasov, Phys. Rev. Lett., Vol. 91, No. 8, 087002(2003)[LMTO][Phase diagram][Pressure-induced superconductivity][Spintronics]
Q. Qian, T. A. Tyson, S. Savrassov, C.-C. Kao and M. Croft, Phys. Rev. B68, 014429(2003)[Experiment][Theory][FP-LMTO][Spin-polarized x-ray absorption]
J. Hafner and D. Hobbs, Phys. Rev. B68, 014408(2003)[Complex metallic element][Geometric frustration][Phase stability][Phase transition]
D. Hobbs, J. Hafner and D. Spisak, Phys. Rev. B68, 014407(2003)[TB-LMTO-ASA][VASP-PAW][Complex metallic element][Crystalline][Noncolinear][Magnetic]
S. A. Prosandeev, E. Cockayne and B. P. Burton, Phys. Rev. B68, 014120(2003)[VASP][Energetics][Displacement][
L. M. Ramaniah, S. M. Sharma, K. Kunc, N. Garg and M. Laghate, Phys. Rev. B68, 014119(2003)[Relative stability]
Z. Wu and H. Krakauer, Phys. Rev. B68, 014112(2003)[LAPW][Piezo electricity][Polarization rotation]
S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. B68, 014111(2003)[WIEN2k][Optical response][High pressure][Phase]
D. E. Segall, A. Strachan, W. A. Goddard III, S. Ismail-Beigi and T. A. Arias, Phys. Rev. B68, 014104(2003)[Ab inition and finite-temperature MD][Lattice resistance]
S. Khmelevskyi, K. Palotas, L. Szunyogh and P. Weinberger, Phys. Rev. B68, 012402(2003)[KKR-CPA][Anisotropic magnetoresistance][Alloy]
R. Prasad, et. al., Phys. Rev. B68, 012101(2003)[VASP][Divalent-dopant criterion][Suppression][Jahn-Teller distortion][XAS]
D. J. Harris, J. P. Brodholt and D. M. Sherman, J. Phys. Chem. B, 107, 9056(2003)[CASTEP][Hydrothermal solution]
D. C. Sorescu, J. A. Boatz and D. L. Thompson, J. Phys. Chem. B, 107, 8953(2003)[VASP][Adsorption][Surface]
A. Stirling, M. Bernasconi and M. Parrinello, J. Chem. Phys., Vol. 119, No. 9, 4934(2003)[CPMD][Adsorption][Surface]
X. Xie, K. P. Loh, N. Yakolev, S. W. Yang and P. Wu, J. Chem. Phys., Vol. 119, No. 9, 4905(2003)[Experiemnt][Theory][CASTEP][RHEED][Adatom cluster][Dynamics rocking beam]
G. S. Karlberg, F. E. Olsson, M. Persson and G. Wahnström, J. Chem. Phys., Vol. 119, No. 9, 4865(2003)[VASP][Energetics][Vibrational][STM image][Production reaction]
N. C. Hernandez, J. Graciani and J. F. Sanz, Surface Science 541, 217(2003)[VASP-PAW][Relaxation][Binary]
M. Todorova, et. al., Surface Science 541, 101(2003)[Experiment][Theory][Wien97][STM][LEED][PES][Photoemission]
A. B. Belonoshko, R. Ahuja and B. Johansson, NATURE, Vol. 424, 28 AUGUST, 1032(2003)[EAM fitted to FP-LMTO and PAW][Stability][BCC][Earth's inner core]
J. Nara, H. Kino, N. Kobayashi, M. Tsukada and T. Ohno, Thin Solid Films 438-439, 221(2003)[Contact effect][Conductance][Single organic molecule]
A. Ionescu, A. Allouche, J. Aycard, M. Rajzmann and R. Le Gall, J. Phys. Chem. B, 107, 8490(2003)[CASTEP][Catalyst][Adsorption][Sheet][Surface]
N. Erdman, et. al., J. AM. CHEM. SOC. 125, 10050(2003)[VASP][LCAO][Surface][Reconstruction]
W. A. Dino, Y. Miura, H. Nakanishi, H. Kasai and T. Sugimoto, Journal of the Physical Society of Japan, Vol. 72, No. 8, 1867(2003)[DACAPO][Stable][Configuration][Layer]
J. Wang, D. Wang and Y. Kawazoe, Materials Transactions, Vol. 44, No. 8, 1529(2003)[Wien97][Ab initio-MC][Magnetic][Tetragonal][Ordered][Superlatice]
A. D. Fortes, I. G. Wood, J. P. Brodholt and L. Vocadlo, J. Chem. Phys., Vol. 119, No. 8, 4567(2003)[VASP]
S. A. Bonev, F. Gygi, T. Ogitsu and G. Galli, Phys. Rev. Lett., Vol. 91, No. 6, 065501(2003)[ABINIT][High pressure]
D. Balachandran, D. Morgan, G. Ceder and A. van de Walle, Journal of Solid State Chemistry 173, 462(2003)[VASP][Stoichiometric][Deficient]
D. V. Melnikov and J. R. Chelikowsky, Solid State Communications 127, 361(2003)[Real space][Absorption spectra][Nanocrystal]
H. Ebert, A. Perlov and S. Mankovsky, Solid State Communications 127, 443(2003)[SPR-KKR][Rotationally invariant][LDA+U][Disordered alloy]
C. Morin, A. Eichler, R. Hirschl, P. Sautet and J. Hafner, Surface Science 540, 474(2003)[VASP][Adsorption][Dissociation]
J. T. Hoeft, et. al., Surface Science 540, 441(2003)[Experiment][Theory][CASTEP][Adsorption site][Bondlength change]
M. J. S. Spencer, A. Hung, I. K. Snook and I. Yarovsky, Surface Science 540, 420(2003)[VASP][Adsorption]
S. Pick and H. Dreysse, Surface Science 540, 389(2003)[TB-LMTO-ASA][Adsorption][Ferromagnetic]
J. Greeley and M. Mavrikakis, Surface Science 540, 215(2003)[DACAPO][Subsurface][Diffusional][Coverage-dependent]
F. E. Olsson and M. Persson, Surface Science 540, 172(2003)[VASP-PAW][Adsorption][Overlayer][Stepped][Flat]
W. Zhang, J. R. Smith, X.-G. Wang and A. G. Evans, Phys. Rev. B67, 245414(2003)[VASP-PAW][Adhesion][Interface]
B. Akdim, R. Pachter, X. Duan and W. W. Adams, Phys. Rev. B67, 245404(2003)[DMol3][CASTEP][Single-wall][Nanotube]
T. M. Alam, T. A. Friedmann, P. A. Schultz and D. Sebastiani, Phys. Rev. B67, 245309(2003)[Experiment][Theory][CPMD][NMR][Low temperature annealing][Amorphous][Thin film]
H.-Ch. Weissker, J. Furthmüller and F. Bechstedt, Phys. Rev. B67, 245304(2003)[VASP][Structural relaxation][Nanocrystallite][Optical]
R. Valenti, T. Saha-Dasgupta, C. Gros and H. Rosner, Phys. Rev. B67, 245110(2003)[Wien97][FPLO][TB-LMTO-ASA47][Coupled-tetrahedra][Quantum spin]
W. Y. Ching, L. Ouyang and Y. Xu, Phys. Rev. B67, 245108(2003)[OLCAO][Optical]
A. M. Fogg, P. R. Chalker, J. B. Claridge, G. R. Darling and M. J. Rosseinsky, Phys. Rev. B67, 245106(2003)[Experiment][Theroy][PWPP][Wien][Vibrational][Low-temperature][Chemical behavior][Layered][Isoelectronic]
S. B. Suh, et. al., Phys. Rev. B67, 241402(R)(2003)[PWPP][FLAPW][Subnanowire][Self-assembled organic nanotube]
H. Fu and L. Bellaiche, Phys. Rev. Lett., Vol. 91, No. 5, 057601(2003)[Electromechanical response][Finite electric field]
H. Grönbeck and P. Broqvist, J. Chem. Phys., Vol. 119, No. 7, 3896(2003)[CASTEP][Bonding][Surface]
Y. Okamoto, O. Sugino, Y. Mochizuki, T. Ikeshoji and Y. Morikawa, Chemical Physics Letters 377, 236(2003)[STATE][Dehydrogenation][Interface]
T. Amriou, B. Khelifa, C. Mathieu and H. Aourag, Solid State Ionics 160, 351(2003)[Wien97][Intercalation]
J. Sato, H. Kobayashi and Y. Inoue, J. Phys. Chem. B, 107, 7970(2003)[Experiment][Theory][CASTEP][Photocatalytic activity][Decomposition][Octahedrally coordinated d¹⁰ configuration]
S. Kerisit, S. C. Parker and J. H. Harding, J. Phys. Chem. B, 107, 7676(2003)[VASP][DL_POLY][Dissociative adsorption][Surface]
A. S. Barnard and S. P. Russo, J. Phys. Chem. B, 107, 7577(2003)[VASP][Energetics][Single-walled armchair][Zigzag][Nanotube]
C. Busse, et. al., Surface Science 539, L560(2003)[Experiment][Theory][VASP][STM][Dimer binding]
A. S. Mikhaylushkin, E. I. Isaev, Y. Vekilov, S. I. Simak and D. V. Livanov, Solid State Communications 127, 253(2003)[KKR-CPA-ASA+M][ETT][Metastable][Solid solution]
P. P. Singh, Solid State Communications 127, 271(2003)[KKR-ASA-CPA]Doping][px(y) bands]
B. Ensing, F. Buda and E. J. Baerends, J. Phys. Chem. A, 107, 5722(2003)[ADF][CP-PAW][Fenton-like][Catalysis]
J. Cho and L. Kleinman, J. Chem. Phys., Vol. 119, No. 5, 2820(2003)[Adsorption][Surface]
W. Xie, Y. Xu, B. Liu and D. G. Pettifor, Phys. Rev. Lett., Vol. 91, No. 3, 037204(2003)[WIEN2k][Half-metallic][Ferromagnetism][Structural stability]
A. Ziane and S. Bouarab, Phys. Rev. B67, 235419(2003)[LMT0-ASA][Optical anisotropy][Parallel energy band][Surface]
K. Joshi, D. G. Kanhere and S. A. Blundell, Phys. Rev. B67, 235413(2003)[Thermodynamics][Cluster]
O. Custance, et. al., Phys. Rev. B67, 235410(2003)[SIESTA][Single adatom][Adsorption][Diffusion][Surface][STM]
S. M. Nakhmanson, A. Calzolari, V. Meunier, J. Bernholc and M. B. Nardelli, Phys. Rev. B67, 235406(2003)[Real space][Spontaneous polarization][Piezoelectricity][Nanotube]
D. Spisak and J. Hafner, Phys. Rev. B67, 235403(2003)[VASP-PAW][Clock-reconstructed][Surface alloy]
K. Kong, H. W. Yeom, D. Ahn, H. Yi and B. D. Yu, Phys. Rev. B67, 235328(2003)[FHI96MD][Adsorption][Diffusion][Surface]
R. Natarajan and S. Ögüt, Phys. Rev. B67, 235326(2003)[Real space][Structural][Cluster]
P. Puschnig, et. al., Phys. Rev. B67, 235321(2003)[Wien97][Optical][Structural][Molecular crystal][High pressure]
L. Chioncel, et. al., Phys. Rev. B67, 235106(2003)[EMTO-DMFT][Correlated system]
A. M. N. Niklasson, et. al., Phys. Rev. B67, 235105(2003)[LMTO-ASA][CPA][Modeling][Disordered][Local moment]
C. J. Wu, L. H. Yang, L. E. Fried, J. Quenneville and T. J. Martinez, Phys. Rev. B67, 235101(2003)[PWPP][CI][Uniaxial compression][Pressure-induced metallization][Energetic]
W. T. Geng and K. S. Kim, Phys. Rev. B67, 233403(2003)[VASP][Linear monoatomic wire][Alloying]
J. E. Pask, L. H. Yang, C. Y. Fong, W. E. Pickett and S. Dag, Phys. Rev. B67, 224420(2003)[PWPP][Wien97][Low-strain][Half metal]
E. S. Zijlstra and S. K. Bose, Phys. Rev. B67, 224204(2003)[TB-LMTO-ASA][Approximant][Quasicrystal]
Q. M. Hu, et. al., Phys. Rev. B67, 224203(2003)[CASTEP][Energetics][Grain boundary][Surface]
A. R. Oganov and P. I. Dorogokupets, Phys. Rev. B67, 224110(2003)[VASP-PAW][ECP][All-electron][Equation of state][Anharmonicity][Stability]
J. Iniquez, D. Vanderbilt and L. Bellaiche, Phys. Rev. B67, 224107(2003)[PWPP][VCA][Piezoelectric alloy]
A. G. Froseth, R. Hoier and P. M. Derlet, Phys. Rev. B67, 224106(2003)[WIEN2k][Bonding][Alloy]
S. Cai, S. N. Rashkeev, S. T. Pantelides and K. Sohlberg, Phys. Rev. B67, 224104(2003)[CASTEP][Phase transformation mechanism]
R. Janisch and C. Elässer, Phys. Rev. B67, 224101(2003)[Mixed basis][Segregated][Grain boundary]
G. Sun, J. Kürti, M. Kertesz and R. H. Baughman, J. Phys. Chem. B, 107, 6924(2003)[VASP][Geometry][Band gap][Single-walled][Nanotube][Charge injection]
L. Vocadlo, et. al., NATURE, Vol. 424, 31 July, 536(2003)[VASP-PAW][Thermal and chemical stabilization][BCC][Earth's core]
I. R. Shein and A. L. Ivanovskii, Inorganic Materials, Vol. 39, No. 7, 694(2003)[FP-LMTO][Fluorite-like]
S. K. Bose, O. V. Dolgov, J. Kortus, O. Jepsen and O. K. Andersen, Phys. Rev. B67, 214518(2003)[LMTO-ASA][FP-LMTO][Pressure dependence][Electron-phonon coupling][Superconductivity][Linear-response]
S. J. Luo and K. L. Yao, Phys. Rev. B67, 214429(2003)[Wien97][Organic][Half-metallic][Magnet]
D. Spisak and J. Hafner, Phys. Rev. B67, 214416(2003)[VASP-PAW][Magnetism][Ultrathin wire][Free space][Adsorbed][Vicinal surface]
P. Larson, I. I. Mazin and D. A. Papaconstantopoulos, Phys. Rev. B67, 214405(2003)[FLAPW][Magnetic anisotropy energy]
L. M. Sandratskii and P. Bruno, Phys. Rev. B67, 214402(2003)[ASW][Exchange interaction][Curie temperature][Diluted][Magnetic]
A. V. Ruban, S. I. Simak, S. Shallcross and H. L. Skriver, Phys. Rev. B67, 214302(2003)[KKR-ASA-CPA][Local lattice relaxation][Random metallic alloy][Effective tetrahedron model]
D. E. Jiang and E. A. Carter, Phys. Rev. B67, 214103(2003)[VASP-PAW][NEB][Dissolution][Diffusion]
U. Schwarz, et. al., Phys. Rev. B67, 214101(2003)[Experiment][Theory][FP-LMTO][FPLO][Stability][Modulated phase]
Y. Yan and M. M. Al-Jassim, Phys. Rev. B67, 212503(2003)[VASP][Solubility][Diffusion][Precipitation][Impurity]
A. Aguado, Phys. Rev. B67, 212104(2003)[SIESTA][Elastic][Pressure-induced phase transition][LDA versus GGA]
P. Hunt, M. Sprik and R. Vuilleumier, Chemical Physics Letters 376, 68(2003)[CPMD][Thermal vs electronic broadening][DOS][Liquid]
V. G. Zavodinsky and A. Kiejna, Surface Science 538, 240(2003)[FHI96MD][Adsorption]
Ye Xu and M. Mavrikakis, Surface Science 538, 219(2003)[DACAPO][Adsorption][Dissociation][Precursor][Effect of step]
A. S. Barnard, S. P. Russo and I. K. Snook, Surface Science 538, 204(2003)[VASP][Nanowire]
A. D. Karmazyn, V. Fiorin, S. J. Jenkins and D. A. King, Surface Science 538, 171(2003)[Experiment][Theory][Microcalorimetry][Adsorption]
K. Dev and E. G. Seebauer, Surface Science 538, L495(2003)[CASTEP][Vacancy charging]
Ju Li, et. al., J. Chem. Phys., Vol. 119, No. 4, 2376(2003)[VASP][Storage capacity][Nanostructure]
M. Hasegawa, K. Nishidate, M. Katayama and T. Inaoka, J. Chem. Phys., Vol. 119, No. 3, 1386(2003)[VASP][Intermolecular potential][EOS][Solid][Cluster]
P. O. Lehtinen, et. al., Phys. Rev. Lett., Vol. 91, No. 1, 017202(2003)[VASP-PAW][Magnetic][Diffusion][Adatom][Sheet]
D. Farias, et. al., Phys. Rev. Lett., Vol. 91, No. 1, 016103(2003)[Experiment][Theory][[CASTEP][Phonon softening][Chaotic motion][Order-disorder transition]
F. Buatier, et. al., Phys. Rev. Lett., Vol. 91, No. 1, 016102(2003)[Experiment][Theory][VASP][Nanocrystal formation][Faceting instability][Homoepitaxy][Adatom diffusion][Step edge][Island corner]
C. S. Liu, N. Kioussis, S. G. Demos and H. B. Radousky, Phys. Rev. Lett., Vol. 91, No. 1, 015505(2003)[CASTEP][Hole-assisted reaction][Defect][Bonded]
J. Haines, et. al., Phys. Rev. Lett., Vol. 91, No. 1, 015503(2003)[Experiment][Theory][VASP][Collapsing][High pressure]
V. G. Kotlyar, et. al., Phys. Rev. Lett., Vol. 91, No. 2, 026104(2003)[Experiment][Theory][Doping][Magic nanocluster][Submonolayer]
D. R. Trinkle, et. al., Phys. Rev. Lett., Vol. 91, No. 2, 025701(2003)[TB][NEB][VASP][New mechanism][Martensitic transformation]
V. Ranjan, L. Bellaiche and E. J. Walter, Phys. Rev. Lett., Vol. 90, No. 25, 257602(2003)[ABINIT][Strained][Unusual structural][Optcal]
C. Yang, J. Zhao and J. P. Lu, Phys. Rev. Lett., Vol. 90, No. 25, 257203(2003)[Magnetism][Nanotube hybrid]
L. G. Wang and A. Zunger, Phys. Rev. Lett., Vol. 90, No. 25, 256401(2003)[VASP][Cluster-doping][Wide-gap][p-type]
W. Li, C. Stampfl and M. Scheffler, Phys. Rev. Lett., Vol. 90, No. 25, 256102(2003)[Catalyst][Interaction][Formation]
M. Huang, M. Cuma and F. Liu, Phys. Rev. Lett., Vol. 90, No. 25, 256101(2003)[Atomic orbital][Tip termination][AFM]
P. Kroll, J. Mater. Chem., 13, 1657(2003)[VASP][Modelling][Amorphous]
Y. Fujimoto and K. Hirose, Phys. Rev. B67, 195315(2003)[Electron transport][Nanoscale junction]
A. A. Stekolnikov, J. Furthmüller and F. Bechstedt, Phys. Rev. B67, 195332(2003)[VASP][Adatom][Dimer][Interstitial][Surface][Energetical][Structural]
C. Ruberto, Y. Yourdshahyan and B. I. Lundqvist, Phys. Rev. B67, 195412(2003)[DACAPO][Surface][Metastable][Comparative]
A. H. Romero, C. Sbraccia, P. L. Silvestrelli and F. Ancilotto, J. Chem. Phys., Vol. 119, No. 2, 1085(2003)[CPMD][Adsorption][Surface]
A. Bilic, J. R. Reimers and N. S. Hush, J. Chem. Phys., Vol. 119, No. 2, 1115(2003)[VASP][Modeling][Adsorption][Surface][Predominance]
H. Yi, H. Kim, B. Kuruvilla and J. Chung, Phys. Rev. B67, 195302(2003)[VASP][Atomic structure][STM image][Zigzag chain][Surface]
L. D. Site, A. Alavi and C. F. Abrams, Phys. Rev. B67, 193406(2003)[FEMD][CPMD][Adsorption energy][Geometry][Surface]
J. Wang, et. al., Phys. Rev. B67, 193307(2003)[Stability][Line structure][Surface]
M. Bockstedte, M. Heid and O. Pankratov, Phys. Rev. B67, 193102(2003)[FHI96SPIN][Intrinsic defect][Hyperfine tensor]
Q. Sun, K. Reuter and M. Scheffler, Phys. Rev. B67, 205424(2003)[Wien97][Humid][Surface]
R. Pushpa and S. Narasimhan, Phys. Rev. B67, 205418(2003)[PWSCF][Reconstruction][Domain][Close-packed metal surface]
G. Chen, Z. F. Liu and X. G. Gong, Phys. Rev. B67, 205415(2003)[Structural transition][Cluster]
S. B. Fagan, R. Mota, A. J. R. da Silva and A. Fazzio, Phys. Rev. B67, 205414(2003)[SIESTA][Interacting][Single-wall][Nanotube]
S. Okada, M. Otani and A. Oshiyama, Phys. Rev. B67, 205411(2003)[Electron-state control][Nanotube][Encapsulated]
J. Li and L. Wang, Phys. Rev. B67, 205319(2003)[Energy level]
R. H. Miwa, P. Venezuela and A. Fazzio, Phys. Rev. B67, 205317(2003)[Extended defect][Interaction][Vacancy]
M. Cakmak, G. P. Srivastava and S. Ellialtioglu, Phys. Rev. B67, 205314(2003)[Adsorption][Surface]
R. B. Capaz and M. J. Caldas, Phys. Rev. B67, 205205(2003)[Structural][Dynamical]
D. B. Migas, L. Miglio, V. L. Shaposhnikov and V. E. Borisenko, Phys. Rev. B67, 205203(2003)[VASP][Wien97][Camparative][Optical]
U. Gerstmann, E. Rauls, Th. Frauenheim and H. Overhof, Phys. Rev. B67, 205202(2003)[LMTO-ASA][SCC-DFTB][Formation][Annealing][Complex]
L. Bergqvist, et. al., Phys. Rev. B67, 205201(2003)[LMTO-CPA][TB-LMTO-ASA][FP-LMTO][Noncollinear][Magnetic]
E. Durgun, et. al., Phys. Rev. B67, 201401(R)(2003)[Adsorption][Single atom][Nanotube]
J. Cho and L. Kleinman, Phys. Rev. B67, 201301(R)(2003)[Self-assembled][Molecular array][Dissociation][Surface]
N. Fitzer, et. al., Phys. Rev. B67, 201201(R)(2003)[EXX-LDA-PS][Full-band MC][High field electron transport][
L. Shi, D. A. Papaconstantopoulos and M. J. Mehl, Solid State Communications 127, 13(2003)[APW][Superconductivity][Compressed]
H. Yoshida, T. Inagaki, K. Miura, M. Inada and Z. Ogumi, Solid State Ionics 160, 109(2003)[CASTEP][Local structure][Doped][Ionic conductivity]
N. L. Doltsinis and M. Sprik, Phys. Chem. Chem. Phys., 5, 2612(2003)[Coordination constrained CP method][Solvated]
L. G. C. Rego and V. S. Batista, J. AM. CHEM. SOC. 125, 7989(2003)[VASP][EH][Interfacial electron transfer]
J. R. B. Gomes, Z. Lodziana and F. Illas, J. Phys. Chem. B, 107, 6411(2003)[DACAPO][Adsorption][Cluster][Relaxed][Surface]
J. A. Rodriguez, J. Kim, J. C. Hanson, S. J. Sawhill and M. E. Bussell, J. Phys. Chem. B, 107, 6276(2003)[Experiment][Theory][CASTEP][Catalysis][Time-resolved XRD][Acitivity]
D. I. Sayago, et. al., Surface Science 538, 59(2003)[Experiment][Theory][CASTEP][Chemical-state-specific scanned-energy][Photoelectron diffraction]
W. Langel and L. Menken, Surface Science 538, 1(2003)[CPMD][Fhi98PP][Interface][Acid][Solution]
X. Qian and W. Hübner, Phys. Rev. B67, 184414(2003)[Wien97][Symmetry][Substrate][Magnetic][Interaction]
E. Holmström, L. Nordstr&ounl;m and A. M. N. Niklasson, Phys. Rev. B67, 184403(2003)[LMTO][Giant magnetic enhancement][Film][Magnetic interlayer coupling]
K. Hummer, P. Puschig and C. Ambrosch-Draxl, Phys. Rev. B67, 184105(2003)[Wien97][High pressure]
R. Heid, et. al., Phys. Rev. B67, 180510(R)(2003)[Mixed basis][Linear response][Lattice dynamics][Electron-phonon]
Y. J. Lee, R. M. Nieminen, P. Ordejon and E. Canadell, Phys. Rev. B67, 180505(R)(2003)[SIESTA][Molecular superconductor]
G. Profeta, A. Continenza, A. Floris and S. Massidda, Phys. Rev. B67, 174510(2003)[FLAPW][Doping effect]
I. V. Solovyev, Phys. Rev. B67, 174406(2003)[LMTO-ASA][LDA+U][On-site Coulomb][Magnetic]
M. H. F. Sluiter, A. Pasturel and Y. Kawazoe, Phys. Rev. B67, 174203(2003)[VASP][Site occupation]
Z. Lodziana and K. Parlinski, Phys. Rev. B67, 174106(2003)[Dynamical stability]
Y. Tateyama and T. Ohno, Phys. Rev. B67, 174105(2003)[STATE][Stability][Clusterization][Vacancy][Complex]
B. Liu, Phys. Rev. B67, 172411(2003)[WIEN2k][Robust][Half-metallic][Ferromagnetic]
A. B. Shick and O. N. Mryasov, Phys. Rev. B67, 172407(2003)[FLAPW][Coulomb correlation][Magentic anisotropy][Ordered][Alloys]
C. Majumder, H. Mizuseki and Y. Kawazoe, J. Chem. Phys., Vol. 118, No. 21, 9809(2003)[VASP][Surface][Size-dependent][Adsorption]
J. Rossmeisl, et. al., J. Chem. Phys., Vol. 118, No. 21, 9783(2003)[DACAPO][MMTK][Realisitc model][Bond]
T. Makita, K. Doi, K. Nakamura and A. Tachibana, J. Chem. Phys., Vol. 119, No. 1, 538(2003)[PRDFT][Nanowire]
Z. Sljivancanin and A. Pasquarello, Phys. Rev. Lett., Vol. 90, No. 24, 247202(2003)[CAMPOS][Supported][Nanocluster][Evolution][Magnetic]
A. Michaelides, P. Hu, M.-H. Lee, A. Alavi and D. A. King, Phys. Rev. Lett., Vol. 90, No. 24, 246103(2003)[CASTEP][Resolution][Anomaly][Work function change][Adsorption][Surface]
J. C. Hamilton, D. J. Siegel, I. Daruka and F. Leonard, Phys. Rev. Lett., Vol. 90, No. 24, 246102(2003)[VASP][EAM][Grain boundary][Finite facet length]
M. Iannuzzi, A. Laio and M. Parrinello, Phys. Re. Lett., Vol. 90, No. 23, 238302(2003)[CPMD][Reactive][Potential energy surface]
A. S. Barnard, S. P. Russo and I. K. Snook, Philosophical Magazine, Vol. 83, No. 19, 2301(2003)[VASP][Modelling][Nanowire]
A. S. Barnard, S. P. Russo and I. K. Snook, Philosophical Magazine, Vol. 83, No. 19, 2311(2003)[VASP][Modelling][Dopant][Nanowire]
V. Shah, T. Li, K. L. Baumert, H. Cheng and D. S. Sholl, Surface Science 537, 217(2003)[VASP][Chemisorption][Flat][Stepped]
M. A. Mäki-Jaskari and T. T. Rantala, Surface Science 537, 168(2003)[CASTEP][Adsorbate]
A. Asthagiri, et. al., Surface Science 537, 134(2003)[Experiment][Theory][VASP][Thin film][Polar]
A. Incze, A. Pasturel and C. Chatillon, Surface Science 537, 55(2003)[VASP]
B. Bialek, In G. Kim and J. Il Lee, Thin Solid Films 436, 107(2003)[FLAPW][Monolayer]
C. M. Fang, Y. Q. Li, T. Hintzen and G. de With, J. Mater. Chem., 13, 1480(2003)[Experiment][Theory][VASP][Coordination]
NANO-7/ECOSS-21, Surface Science, 532 - 535, pp. 1-1270, Many papers for band calculations
Y. Wang, L. Jia, W. Dai, W. Wang and K. Fan, J. Chem. Phys., Vol. 118, No. 24, 11210(2003)[VASP][Adsorption][Surface]
Z. Lodziana, J. K. Norskov and P. Stoltze, J. Chem. Phys., Vol. 118, No. 24, 11179(2003)[CAMPOS][Stability][Surface]
M. Boero, M. Parrinello, K. Terakura, T. Ikeshoji and C. C. Liew, Phys. Rev. Lett., Vol. 90, No. 22, 226403(2003)[CPMD][Normal and supercritical]
Y. Yamazaki, K. Shirai and H. Katayama-Yoshida, Solid State Communications 126, 597(2003)[Osaka2000][Structural][Amorphous]
O. Gourdon and G. J. Miller, Journal of Solid State Chemistry 173, 137(2003)[Experiment][Theory][TB-LMTO-ASA47][Magnetic][Reinvestigation]
D. Dai, et. al., Journal of Solid State Chemistry 173, 114(2003)[WIEN2k][Bonding][Layered]
Y. Takahashi, Y. Gotoh and J. Akimoto, Journal of Solid State Chemistry 172, 22(2003)[Experiment][Theory][Wien97][Single-crystal growth]
T. R. Mattsson, B. S. Swartzentruber, R. Stumpf and P. J. Feibelman, Surface Science 536, 121(2003)[VASP][Electric field][Surface dynamics][Ad-dimer diffusion and rotation]
H. Sakuma, T. Tsuchiya, K. Kawamura and K. Otsuki, Surface Science 536, L396(2003)[MXDORTO][PWPP][Large self-diffusion][Ab initio potential surface]
M. Tokii and S. Wakoh, Journal of the Physical Society of Japan, Vol. 72, No. 6, 1476(2003)[Wien97][LDA+U][Effective potential]
Y. Takahashi, et. al., Journal of the Physical Society of Japan, Vol. 72, No. 6, 1483(2003)[Experiment][Theory][WIEN2k][MEM][XRD]
S. Okada and A. Oshiyama, Journal of the Physical Society of Japan, Vol. 72, No. 6, 1510(2003)[Nanometer-scale ferromagnet][Nanotube][Finite length]
Y. Kumeda and D. J. Wales, Chemical Physics Letters 374, 125(2003)[CPMD][Rearrangement][Cluster]
L. Zuppiroli, et. al., Chemical Physics Letters 374, 7(2003)[Polaron formation][Symmetry breaking]
A. S. Barnard, S. P. Russo and I. K. Snook, J. Chem. Phys., Vol. 118, No. 23, 10725(2003)[VASP][Nano]
I. P. Daykov, T. A. Arias and T. D. Engeness, Phys. Rev. Lett., Vol. 90, No. 21, 216402(2003)[Wavelet][Robust][Transparent convergence][Semicardinal Multiresolution]
A. Michaelides, V. A. Ranea, P. L. Andres and D. A. King, Phys. Rev. Lett., Vol. 90, No. 21, 216102(2003)[CASTEP][Monomer][Adsorption][Close-packed][Surface]
S. Mirbt, B. Sanyal, C. Isheden and B. Johansson, Phys. Rev. B67, 155421(2003)[VASP-PAW][Surface]
P. Liu, J. A. Rodriguez, J. T. Muckerman and J. Hrbek, Phys. Rev. B67, 155416(2003)[CASTEP][Interaction][Metal nanoparticle][Surface]
J. Junguera, M. Zimmer, P. Ordejon and P. Ghosez, Phys. Rev. B67, 155327(2003)[SIESTA][Band offset][Interface]
B. R. Tuttle, Phys. Rev. B67, 155324(2003)[VASP][Valence band offset][Microscopic]
S. Lebegue, B. Arnaud, M. Alouani and P. E. Bloechl, Phys. Rev. B67, 155208(2003)[PAW][GW][Without plasmon pole approximation]
R. A. Casali and M. A. Caravaca, Phys. Rev. B67, 155207(2003)[NFP-LMTO][Pairing][Hyperfine interaction][Complex]
U. Lindefelt, H. Iwata, S. Öberg and P. R. Briddon, Phys. Rev. B67, 155204(2003)[Stacking fault][Polytype]
A. N. Yaresko, V. N. Antonov and P. Fulde, Phys. Rev. B67, 155103(2003)[LMTO-ASA][LDA+U][Localized 5f]
N. Choly and E. Kaxiras, Phys. Rev. B67, 155101(2003)[Fast method][Force calculation]
M. Mura, P. Ruggerone and V. Fiorentini, Phys. Rev. B67, 153406(2003)[VASP][Ordered vs disordered][Growth][Quantum wire][Vicinal surface]
J. Zheng, M. C. Payne, Y. P. Feng and A. T. Lim, Phys. Rev. B67, 153105(2003)[CASTEP][Stability][1:1 stoichimetry]
S. Dag, O. Gülseren, T. Yildirim and S. Ciraci, Phys. Rev. B67, 165424(2003)[Nanotube][Energetics]
G. Adelmann, et. al., Phys. Rev. B67, 165419(2003)[Experiment][Theory][PWPP][Adsorption][Surface]
I. Makkonen, P. Salo, M. Alatalo and T. S. Rahman, Phys. Rev. B67, 165415(2003)[VASP][Stepped surface]
S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. B67, 165332(2003)[WIEN2k][Linear and second-order optical response][Monolayer][Superlattice]
H. Weissker, J. Furthmüller and F. Bechstedt, Phys. Rev. B67, 165322(2003)[VASP-PAW][Effective-medium theory][optical][Embedded nanocrystallite]
S. Wei, X. Nie, I. G. Batyrev and S. B. Zhang, Phys. Rev. B67, 165209(2003)[LAPW][LDA+C][Breakdown][Band-gap-common-cation rule]
S. Picozzi, T. Shishidou, A. J. Freeman and B. Delley, Phys. Rev. B67, 165203(2003)[DMol][FLAPW][Half-metallic][Ferromagnetic semiconductor]
M. Verissimo-Alves, B. Koiller, H. Chacham and R. B. Capaz, Phys. Rev. B67, 161401(R)(2003)[SIESTA][Electromechanical effect][Nanotube][Analytical TB]
A. Janotti, S. Wei, S. B. Zhang and S. Kurtz, Phys. Rev. B67, 161201(R)(2003)[VASP][Interaction][Vacancy][Alloy]
R. Weihrich, V. Eyert and S. F. Matar, Chemical Physics Letters 373, 636(2003)[VASP][ASW][New model]
C. Rovira and I. Fita, J. Phys. Chem. B, 107, 5300(2003)[CPMD][Proximal][Residue control][Stability][Intermediate]
M. Gajdos, A. Eichler and J. Hafner, Surface Science 531, 272(2003)[VASP][Chemisorption]
A. R. Oganov, M. J. Gillan and G. D. Price, J. Chem. Phys., Vol. 118, No. 22, 10174(2003)[ABINIT][Lattice dynamics][Stability]
T. Maehira, T. Hotta, K. Ueda and A. Hasegawa, Phys. Rev. Lett., Vol. 90, No. 20, 207007(2003)[RLAPW][Fermi surface]
L. M. Molina and B. Hammer, Phys. Rev. Lett., Vol. 90, No. 20, 206102(2003)[Active role][Support]
W. Ku, H. Rosner, W. E. Pickett and R. T. Scalettar, Journal of the Solid State Chemistry 171, 329(2003)[WIEN2k][Microscopic analysis][insulating magnetism]
V. K. Pecharsky, G. D. Samolyuk, V. P. Antropov, A. O. Pecharsky and K. A. Gschneidner, Jr., Journal of the Solid State Chemistry 171, 57(2003)[TB-LMTO-ASA][Magnetism][Thermodynamics]
K. Seino, W. G. Schmidt, M. Preuss and F. Bechstedt, J. Phys. Chem. B, 107, 5031(2003)[VASP][Adsorbed][Surface][Energetics]
D. W. Hwang, J. S. Lee, W. Li and Se H. Oh, J. Phys. Chem. B, 107, 4963(2003)[Experiment][Theory][Wien97][Photocatalytic activity]
J. Hayoz, et. al., Phys. Rev. Lett., Vol. 90, No. 19, 196804(2003)[Wien97][ARPES]
M. Kiguchi, et. al., Phys. Rev. Lett., Vol. 90, No. 19, 196803(2003)[Metal-induced gap][Well defined][Interface]
D. J. Mann and M. D. Halls, Phys. Rev. Lett., Vol. 90, No. 19, 195503(2003)[VASP][Alignment][Conduction][Nanotube]
W. Wong-Ng, et. al., Phy. Rev. B67, 144523(2003)[Experiment][Theory][OLCAO][Superconductor][High pressure]
R. F. Klie, et. al., Phy. Rev. B67, 144508(2003)[Experiment][Theory][WIEN2k][Hole-state anisotropy][EELS]
J. M. Sullivan and S. C. Erwin, Phy. Rev. B67, 144415(2003)[VASP][Dopant][Defect]
G. Deinzer, G. Birner and D. Strauch, Phy. Rev. B67, 144304(2003)[DFPT][Phonon]
L. A. Errico, G. Fabricius and M. Renteria, Phy. Rev. B67, 144104(2003)[Wien97][Metal impurity]
P. Novak, J. Kunes, W. E. Pickett, W. Ku and F. R. Wagner, Phy. Rev. B67, 140403(R)(2003)[WIEN2k][SIC][Hyperfine field]
Y. Ma, J. S. Tse and D. D. Klug, Phy. Rev. B67, 140301(R)(2003)[Pressure-induced phonon instability]
T. Thonhauser and C. Ambrosch-Draxl, Phy. Rev. B67, 134508(2003)[Wien97][Doping][Raman-active mode]
D. Spisak and J. Hafner, Phy. Rev. B67, 134434(2003)[VASP][Reconstruction][Magnetic][Ultrathin film]
A. E. Krasovskii, Phy. Rev. B67, 134407(2003)[SpRLMTO][Prediction][Piezomagnetic][Earth's core]
D. Morgan, B. Wang, G. Ceder and A. van de Walle, Phy. Rev. B67, 134404(2003)[VASP][Magnetism]
N. I. Medvedeva, Yu. N. Gornostyrev and A. J. Freeman, Phy. Rev. B67, 134204(2003)[FP-LMTO][CPA][Fermi surface][Mechanical][Alloy]
C. Cheng, Phy. Rev. B67, 134109(2003)[VASP][Uniaxial phase transition]
L. Calderin, M. J. Stott and A. Rubio, Phy. Rev. B67, 134106(2003)[SIESTA][Crystallographic]
O. Tiedje, et. al., Phy. Rev. B67, 134105(2003)[Experiment][Theory][ELAPW-kp][Bridging]
E. J. Wu, G. Ceder and A. van de Walle, Phy. Rev. B67, 134103(2003)[VASP-PAW][Bond-length-dependent][Transferable force constant][Predict][Vibrational entropy]
P. P. Singh, Phy. Rev. B67, 132511(2003)[ABINIT][FP-LMTO][Acoustic-mode-driven][Electron-phonon coupling]
J. Costa-Quintana and F. Lopez-Aguilar, Phy. Rev. B67, 132507(2003)[APW]
A. L. Kutepov and S. G. Kutepova, Phy. Rev. B67, 132102(2003)[FLAPW+LO][High pressure]
S. Shi, C. Ouyang, D. Wang, L. Chen and X. Huang, Solid State Communications 126, 531(2003)[VASP][Cation doping]
X. G. Guo, X. S. Chen and W. Lu, Solid State Communications 126, 441(2003)[LMTO-ASA][Optical][Doped]
Fu Q. Huang, C. Flaschenriem, P. Brazis, C. R. Kannewurf and J. A. Ibers, Inorganic Chemistry, Vol. 42, No. 10, 3194(2003)[Experiment][Theory]TB-LMTO-ASA][Synthesis]
S. Surnev, et. al., J. Phys. Chem, 107, 4777(2003)[Experiment][Theory][VASP-PAW][Adsorption][Inverse model catalyst][Surface]
L. Antonio, M. M. Barbosa and R. A. van Santen, J. Phys. Chem. B, 107, 4532(2003)[VASP][Framework][Stability][Cluster]
B. Yoon, H. Häkkinen and U. Landman, J. Phys. Chem. A, 107, 4066(2003)[BO-LSD-MD][Interaction][Cluster][Dissociateive adsorption]
A. C. T. van Duin, et. al., J. Phys. Chem. A, 107, 3803(2003)[CASTEP][Reactive force field]
A. Arya and E. A. Carter, J. Chem. Phys., Vol. 118, No. 19, 8982(2003)[VASP][Bonding][Adhesion][Interface]
A. Stirling, M. Bernasconi and M. Parrinello, J. Chem. Phys., Vol. 118, No. 19, 8917(2003)[CPMD][Interaction][Surface]
T. S. van Erp and E. J. Meijer, J. Chem. Phys., Vol. 118, No. 19, 8831(2003)[CPMD][Solvation]
R. G. Endres, M. X. LaBute and D. L. Cox, J. Chem. Phys., Vol. 118, No. 19, 8706(2003)[SIESTA][Adiabatic][Self-exchange]
P. J. Feibelman, Phys. Rev. Lett., Vol. 90, No. 18, 186103(2003)[VASP-PAW][Ractive wetting]
J. Choi, Y. Kim, K. J. Chang and D. Tomanek, Phys. Rev. 67, 125421(2003)[Itinerant ferromagnetism][Heterostructure][Nanotube]
G. C. McIntosh, D. Tamanek and Y. W. Park, Phys. Rev. 67, 125419(2003)[SIESTA][Energetics][Chain][Nanotube]
R. F. Sabiryanov, M. I. Larsson, K. J. Cho, W. D. Nix and B. M. Clemens, Phys. Rev. 67, 125412(2003)[PAW][Surface diffusion][Growth][Patterned nanostructure][Stained]
O. Ponomarenko, M. W. Radny, P. V. Smith and G. Seifert, Phys. Rev. 67, 125401(2003)[DFT-TB][Nanotube]
T. Maxisch, N. Binggeli and A. Baldereschi, Phys. Rev. 67, 125315(2003)[Intermetallic bond][Midgap][Epitaxial][Junction]
J. Vackar and A. Simunek, Phys. Rev. 67, 125113(2003)[Adaptability][Accuracy][AEPP]
U. V. Waghmare, N. A. Spaldin, H. C. Kandpal and R. Seshadri, Phys. Rev. 67, 125111(2003)[TB-LMTO-ASA47][Indicator][Metallicty][Cation][Off-centricity][Divalent]
J. A. Alford, M. Y. Chou, E. K. Chang and S. G. Louie, Phys. Rev. 67, 125110(2003)[GW][Qausiparticle]
A. Filippetti and N. A. Spaldin, Phys. Rev. 67, 125109(2003)[SIC-PS][Magnetic][Strongly-correlated]
M. Bovet, et. al., Phys. Rev. 67, 125105(2003)[Wien97][Interplane coupling][Quasi-2D]
N. V. Skorodumova and S. I. Simak, Phys. Rev. 67, 121404(R)(2003)[PAW][Stability][Nanowire][Separation]
C. Zhang and P. J. D. Lindan, Chemical Physics Letters 373, 15(2003)[CASTEP][Adsorption][Surface]
T. G. Cooper and N. H. de Leeuw, Surface Science 531, 159(2003)[VASP][Combined atomistic simulation][Surface][Interface]
C. F. Bird and D. R. Bowler, Surface Science 531, L351(2003)[VASP][Spin-polarised][Short dangling bond][Wire]
S. E. Kulkova, S. V. Eremeev, V. E. Egorushkin, J. S. Kim and S. Y. Oh, Solid State Communications 126, 405(2003)[Wien97][Adsorption][Surface]
M. Bocquet, et. al., J. AM. CHEM. SOC. 125, 5620(2003)[VASP][CASTEP][New insight][Surface]
P. Ravindran, et. al., Phys. Rev. B67, 104507(2003)[Wien97][Infrared][Phonon][Superconductivity]
I. Galanakis and P. Mavropoulos, Phys. Rev. B67, 104417(2003)[KKR][Half-metallic]
R. Tyer, G. van der Laan, W. M. Temmerman, Z. Szotek and H. Ebert, Phys. Rev. B67, 104409(2003)[LMTO][Spin][Orbital magnetic moment][Interface][Film]
J. Chai, D. Stroud, J. Hafner and G. Kresse, Phys. Rev. B67, 104205(2003)[VASP][Dynamics structure factor][Liquid][Amorphous]
K. Leung, Phys. Rev. B67, 104108(2003)[FLAPW][Ferroelectric phase]
K. R. Kganyago, P. E. Ngoepe and C. R. A. Catlow, Phys. Rev. B67, 104103(2003)[CASTEP][Voltage][Structural prediction]
C. Ambrosch-Draxl, P. Süle, H. Auer and E. Ya. Sherman, Phys. Rev. B67, 100505(R)(2003)[Wien97][Doping-induced charge redistribution][High-temperature superconductor]
B. R. Sahu, Ge Maofa and L. Kleinman, Phys. Rev. B67, 115420(2003)[Doped][Small cluster]
A. Markovits, J. C. Paniagua, N. Lopez, C. Minot and F. Illas, Phys. Rev. B67, 115417(2003)[VASP][Gaussian98][Adsorption][Spin state][Surface]
M. Christensen and G. Wahnström, Phys. Rev. B67, 115415(2003)[VASP][Penetration][Grain boundary]
S. N. Rashkeev, et. al., Phys. Rev. B67, 115414(2003)[VASP][Phase][Subsurface][Catalytic activity]
V. Oleshko, M. Amkreutz and H. Overhof, Phys. Rev. B67, 115409(2003)[Experiment][Theory][LMTO-ASA][EELS][Dielectric][Optical][Microcrystal]
D. R. Bowler, Phys. Rev. B67, 115341(2003)[VASP][Formation][Clean dimer][Gas-source growth][Surface]
J. R. Power, et. al., Phys. Rev. B67, 115315(2003)[Experiment][Theory][Reconstruction][Surface]
J. Cho and L. Kleinman, Phys. Rev. B67, 115314(2003)[Adsorption][Reaction][Surface]
R. R. Wixom, N. A. Modine and G. B. Stringfellow, Phys. Rev. B67, 115309(2003)[VASP][Surfactant][Reconstruction][Surface]
J. Olander and K. M. E. Larsson, Phys. Rev. B67, 115306(2003)[CASTEP][Adsorption][Surface]
M. L. Tiago, J. E. Northrup and S. G. Louie, Phys. Rev. B67, 115212(2003)[GW][optical][Solid]
J. E. Lowther, Phys. Rev. B67, 115206(2003)[Substitutional][Pair]
S. Shi, D. Wang, S. Meng, L. Chen and X. Huang, Phys. Rev. B67, 115130(2003)[VASP][Cation-doped][Battery]
J. Spitaler, et. al., Phys. Rev. B67, 115127(2003)[Wien97][Bonding]
N. Wang, M. Rohlfing, P. Krüger and J. Pollmann, Phys. Rev. B67, 115111(2003)[GW][Quasiparticle][Optical][Surface]
D. A. Rowlands, J. B. Staunton and B. L. Györffy, Phys. Rev. B67, 115109(2003)[KKR nonlocal CPA]
K. Kuepper, et. al., Phys. Rev. B67, 115101(2003)[Experiment][Theory][Wien97][XPS]
T. M. Schmidt, R. J. Baierle, P. Piquini and A. Fazzio, Phys. Rev. B67, 113407(2003)[SIESTA][Native defect][Nanotube]
S. Ishibashi and M. Kohyama, Phys. Rev. B67, 113403(2003)[Positron]
M. V. Fernandez-Serra, E. Artacho and J. M. Soler, Phys. Rev. B67, 100101(R)(2003)[Model Hessian][Accelerating][Structure optimization]
S. Ogata, N. Hirosaki, C. Kocer and Y. Shibutani, J. Mater. Res., Vol. 18, No. 5, 1168(2003)[VASP][Ideal tensile][Shear strength]
T. Bucko, L. Benco and J. Hafner, J. Chem. Phys., Vol. 118, No. 18, 8437(2003)[VASP][Defect][Surface]
Q. Zhang and S. P. Lewis, Chemical Physics Letters 372, 836(2003)[Weak bonding][Corner site][Nanocrystal]
M. Kang and Ji Y. Lee, Surface Science 531, 1(2003)[Metal-semiconductor interface][Roughness]
Y. Miura, H. Kasai, W. A. Dino, H. Nakanishi and T. Sugimoto, Journal of the Physical Society of Japan, Vol. 72, No. 5, 995(2003)[DACAPO][Effective pathway][Adsorption]
T. Saso and H. Harima, Journal of the Physical Society of Japan, Vol. 72, No. 5, 1131(2003)[FLAPW][LDA+U][Formation mechanism][Hybridization gap][Kondo insulator]
M. Arai and S. Ikegawa, Journal of the Physical Society of Japan, Vol. 72, No. 5, 1138(2003)[Wien97][Cuprate][Superconductivity][Block]
S. Mizusaki, et. al., Journal of the Physical Society of Japan, Vol. 72, No. 5, 1145(2003)[Experiment][Theory][BANDS01][Compton scattering]
Z. Jiang, X. Xu, H. Wu, F. Zhang and Z. Jin, Solid State Communications 123, 263(2002)[CASTEP][Polytype]
J. M. Osorio-Guillen, S. I. Simak, Y. Wang, B. Johansson and R. Ahuja, Solid State Communications 123, 257(2002)[FP-LMTO][ELF][Bonding][Elastic][Superconducting]
E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, Phys. Rev. Lett., Vol. 90, No. 16, 167402(2003)[FPMD][QMC][Synthesis condition][Optical][Passivated][Nanocluster]
S. Jeong, Surface Science 530, 155(2003)[VASP][Adsorption][Diffusion][Adatom]
A. Magistrato, et. al., J. Phys. Chem. B, 107, 4182(2003)[CPMD][Hybrid][Quantum/Classical MD][Characterization]
J. Paul and E. Payen, J. Chem. Phys. B, 107, 4057(2003)[VASP][Vacancy formation][Catalyst][Mechanism]
W. C. Chiou Jr. and E. A. Carter, Surface Science 530, 87(2003)[VASP][Stability]
D. Loffreda, et. al., Surface Science 530, 26(2003)[Experiment][Theory][PWSCF][PHONON][HREEL][LEED][Vibration]
P. Liu, J. A. Rodriguez, J. T. Muckerman and J. Hrbek, Surface Science 530, L313(2003)[CASTEP][Deposition][Nanoparticle][Precursor][Intermixing]
I. Opahle and P. M. Oppeneer, Phys. Rev. Lett., Vol. 90, No. 15, 157001(2003)[FPLO][Superconductivity][Pairing]
Y. Suwa, et. al., Phys. Rev. Lett., Vol. 90, No. 15, 156101(2003)[Experiment][Theory][TAPP][STM][Dopant-pair][Segregated]
C. N. Louis and K. Iyakutti, Phys. Rev. B67, 094509(2003)[TB-LMTO-ASA][Phase transition][Superconductivity][High pressure]
H. Jeng and G. Y. Guo, Phys. Rev. B67, 094438(2003)[FP-LMTO][Orbital magnetic moment][Double perovskite]
S. Lounis, M. Benakki and C. Demangeat, Phys. Rev. B67, 094432(2003)[TB-LMTO][Ferromagnetic stabilization][Ordered][Thin film]
B. R. Sahu and L. Kleinman, Phys. Rev. B67, 094424(2003)[Nonenhancement][Magnetic moment][Impurity]
I. Sheikin, et. al., Phys. Rev. B67, 094420(2003)[Experiment][Theory][KANSAI-99][High magnetic field]
J. Lazewski, K. Parlinski, W. Szuszkiewicz and B. Hennion, Phys. Rev. B67, 094305(2003)[Experiment][Theory][VASP][Lattice dynamics][Neutron scattering]
D. Molina and E. Lomba, Phys. Rev. B67, 094208(2003)[TB][FHI98MD][Modeling static and dynamic][Liquid]
M. Cococcioni, A. D. Corso and S. de Gironcoli, Phys. Rev. B67, 094106(2003)[PWSCF][Structural][Magnetic][Comparison of LDA nad GGA]
J. Dong, J. Deslippe, O. F. Sankey, E. Soignard and P. F. McMillan, Phys. Rev. B67, 094104(2003)[VASP][Ternary]
G. S. Fanourgakis, V. Pontikis and G. Zerah, Phys. Rev. B67, 094102(2003)[ABINIT][Phase stability][Intrinsic stacking fault][Pressure]
K. Kusakabe and M. Maruyama, Phys. Rev. B67, 092406(2003)[TAPP][Magnetic][Nano]
M. Zwierzycki, K. Xia, P. J. Kelly, G. E. W. Bauer and J. Turek, Phys. Rev. B67, 092401(2003)[TB-LMTO][Spin injection][Interface]
D. J. Siegel, L. G. Hector, Jr. and J. B. Adams, Phys. Rev. B67, 092105(2003)[VASP][Ceramic][Interfacial adhesion]
L. G. Wang and A. Zunger, Phys. Rev. B67, 092103(2003)[FLAPW][Why][3d-5d compounds stable][3d-4d compounds not]
A. Rodriguez-Fortea and E. Canadell, Inorg. Chem. 42, 2759(2003)[SIESTA][Localized and delocalized bonding]
J. A. Rodriguez, et. al., J. Phys. Chem. B, 107, 3535(2003)[Experiment][Theory][CASTEP][X-ray absorption][Near-edge][Nanoparticle][Time-resolved XRD]
N. H. de Leeuw and C. J. Nelson, J. Phys. Chem. B, 107, 3528(2003)[VASP][Computer modeling][Perfect][Defective][Surface]
H. C. Greenwell, S. Stackhouse, P. V. Coveney and W. Jones, J. Phys. Chem. B, 107, 3476(2003)[CASTEP][Catalytic]
L. Jia, Y. Wang and K. Fan, J. Phys. Chem. B, 107, 3813(2003)[VASP][Adsorption][Surface]
I. M. Ciobica and R. A. van Santen, J. Phys. Chem. B, 107, 3808(2003)[VASP][Dissociation][Planar][Stepped][Surface]
Y. Cao, O. Ge, D. J. Dyer and L. Wang, J. Phys. Chem. B, 107, 3803(2003)[VASP][Steric][Adsorption][Self-assembled monolayer][Surface]
T. Maxisch, A. Baldereschi and N. Binggeli, Solid State Communications 126, 265(2003)[Midgap interface state][Epitaxial][Heterojunction]
E. M. Fernandez, L. C. Balbas, G. Borstel and J. M. Soler, Thin Solid Films 428, 206(2003)[SIESTA][Geometric][Cluster]
J. Block, J. J. Kolodziej, J. E. Rowe, T. E. Madey and E. Shröder, Thin Solid Films 428, 47(2003)[Ultrathin film]
N. I. Papanicolaou and D. A. Papaconstantopoulos, Thin Solid Films 428, 40(2003)[LAPW][MD][TB-SMA][Interatomic potential][Diffusion]
H. Takamura, Y. Goto, A. Kamegawa and M. Okada, Materials Transactions, Vol. 44, No. 4, 583(2003)[WIEN2k][High pressure]
P. Salo, K. Honkala, M. Alatalo and K. Laasonen, Surface Science 516, 247(2002)[Catalytic]
Y. Jiang and J. B. Adams, Surface Science 529, 428(2003)[VASP-PAW][Adsorption]
S. Jaatinen, P. Salo, M. Alatalo, V. Kulmala and K. Kokko, Surface Science 529, 403(2003)[VASP][Reactivity][Doped]
S. J. Jenkins and D. A. King, Surface Science 529, 312(2003)[CASTEP][Phase mixing][Separation][Catalytic promoter action]
A. Wander and N. M. Harrison, Surface Science 529, L281(2003)[CASTEP][Higher defective]
A. Stierle, et. al., Surface Science 529, L263(2003)[VASP][surface CLS]
C. G. M. Hermse, et. al., J. Chem. Phys., Vol. 118, No. 15, 7081(2003)[VASP][Combining][Kinetic model][Surface]
Q. Sun, Q. Wang, P. K. Rao and Y. Kawazoe, Phys. Rev. Lett., Vol. 90, No. 13, 13550(2003)[VASP][Stabilization][Cage][Cluster]
Y. Imai, A. Watanabe and I. Shimono, Journal of Material Science: Materials in Electronics 14, 149(2003)[CASTEP][Doped]
S. F. Matar, B. Chevalier, O. Isnard and J. Etourneau, J. Mater. Chem. 13, 916(2003)[ASW][Antiferromagnetic][Ternary]
D. Asthagiri and L. R. Prott, Chemical Physics Letters 371, 613(2003)[VASP][Quasi-chemical]
X. Chen, A. Oshiyama and S. Okada, Chemical Physics Letters 371, 528(2003)[STM image][Monolayer][Surface]
E. S. Boek and M. Sprik, J. Phys. Chem. B, 107, 3251(2003)[CPMD]
C. Morin, D. Simon and P. Sautet, J. Phys. Chem. B, 107, 2995(2003)[VASP-PAW][Adsorption][Vibration]
M. Mugnai, G. Cardini and V. Schettino, J. Phys. Chem. A, 107, 2540(2003)[CPMD][Gaussian98][Substitution and elimination reaction]
A. Harada, F. Shimojo and K. Hoshino, Journal of the Physical Society of Japan, Vol. 72, No. 4, 822(2003)[Dynamics][Disordered phase][Hybrid DFT][Emprical potential]
T. Maehira, T. Hotta, K. Ueda and A. Hasegawa, Journal of the Physical Society of Japan, Vol. 72, No. 4, 854(2003)[RAPW][Relativistic][TB]
J. A. Rodriguez, et. al., J. Chem. Phys., Vol. 118, No. 14, 6562(2003)[Experiment][Theory][CASTEP][LEED][Adsorption][Reaction][Surface]
A. Vijay, G. Mills and H. Metiu, J. Chem. Phys., Vol. 118, No. 14, 6536(2003)[VASP][Adsorption][Stoichiometric][Surface]
K. M. Rosso, D. M. A. Smith and M. Dupuis, J. Chem. Phys., Vol. 118, No. 14, 6455(2003)[CASTEP][Electron transport][Basal plane]
W. G. Schmidt, et. al., Phys. Rev. Lett., Vol. 90, No. 12, 126101(2003)[Surface][Stabilized structure]
M. Celino and C. Massobrio, Phys. Rev. Lett., Vol. 90, No. 12, 125502(2003)[Network connectivity][Amorphous]
P. Kroll, Phys. Rev. Lett., Vol. 90, No. 12, 125501(2003)[VASP][TB-LMTO-ASA47][Assessment][Phase diagram][High pressure and temperature]
S. Walter, et. al., Phys. Rev. B67, 085413(2003)[Experiment][Theory][FHI96SPIN][LEED][Chemical termination][Film surface][Multilayer relaxation]
M. V. Bollinger, K. W. Jacobsen and J. K. Norskov, Phys. Rev. B67, 085410(2003)[Nanoparticle]
S. Hendy, B. Walker, N. Laycock and M. Ryan, Phys. Rev. B67, 085407(2003)[VASP][Passive film formed]
R. P. Kauffman and A. M. Rappe, Phys. Rev. B67, 085403(2003)[Vacancy][Surface]
I. A. Nekrasov, et. al., Phys. Rev. B67, 085111(2003)[LMTO][Orbital state][Magnetic]
S. Ray, et. al., Phys. Rev. B67, 085109(2003)[Experiment][Theory][LMTO-ASA][VASP][XRD][Strong correlation]
G. K. H. Madsen and P. Blaha, Phys. Rev. B67, 085107(2003)[WIEN2k][Collapse][Antiferromagnet ground state]
Z. Yang and R. Wu, Phys. Rev. B67, 081403(R)(2003)[FLAPW][Positive core-level shift][Cluster]
V. B. Shenoy and C. V. Ciobanu, Phys. Rev. B67, 081402(R)(2003)[VASP][Stepped surface]
S. E. Latturner, et. al., Journal of Solid State Chemistry 170, 48(2003)[Experiment][Theory][Wien97][XRD][Magnetic susceptibility][Ternary][Flux]
C. Lee and G. J. Miller, Journal of Solid State Chemistry 170, 94(2003)[Experiment][Theory][TB-LMTO-ASA][X-ray analysis][Polar][Novel 2D netowork]
R. Dewarrat and J. Robertson, Thin Solid Films 427, 11(2003)[CASTEP][Surface diffusion][Radical][Growth][Microcrystalline]
M. I. J. Probert and M. C. Payne, Phys. Rev. B67, 075204(2003)[CASTEP][Improving the convergence][Defect][Supercell][Neutral][Vacancy]
S. J. Lee, J. M. Park, P. C. Canfield and D. W. Lynch, Phys. Rev. B67, 075104(2003)[Wien97][Optical][Single crystalline]
R. Laskowski, P. Blaha and K. Schwarz, Phys. Rev. B67, 075102(2003)[WIEN2k][Charge distribution][Chemical bonding]
M. Takahashi, M. Usuda and J. Igarashi, Phys. Rev. B67, 064425(2003)[FLAPW][Magnetic resonant x-ray scattering]
M. E. Gruner, E. Hoffmann and P. Entel, Phys. Rev. B67, 064415(2003)[ASW][Instability][Magnetic moment][Metamagnetic phase transition]
T. Itami, et. al., Phys. Rev. B67, 064201(2003)[Experiment][Theory][FPMD][Neutron scattering][Liquid]
C. Stampfl and A. J. Freeman, Phys. Rev. B67, 064108(2003)[FLAPW][Metallic to insulating][Vacancy]
S. Tinte, J. Iniguez, K. M. Rabe and D. Vanderbilt, Phys. Rev. B67, 064106(2003)[Quantitative analysis][Effective Hamiltonian][Ferroelectric]
D. E. Segall and T. A. Arias, Phys. Rev. B67, 064105(2003)[High pressure][Perturbative momentum-space potential]
N. A. Zarkevich and D. D. Johnson, Phys. Rev. B67, 064104(2003)[VASP][MC][Predict][Metastable phase diagram][Precipitate]
In G. Kim, Y. J. Jin, J. Il Lee and A. J. Freeman, Phys. Rev. B67, 060407(R)(2003)[FLAPW][Spin-density inversion symmetry][First-order][Magnetic phase transition]
Z. Yang, G. Liu and R. Wu, Phys. Rev. B67, 060402(R)(2003)[CASTEP][Distribution][Magnetization][Impurity]
A. Van der Ven and G. Ceder, Phys. Rev. B67, 060101(R)(2003)[Impurity-induced][Van der Waals transition][Decohesion]
K. Kim, J. Kim, J. Cho, L. Kleinman and H. Kang, J. Chem. Phys., Vol. 118, No. 13, 6083(2003)[Adsorption][Surface]
I. N. Remediakis, E. Kaxiras, M. Chen and C. M. Friend, J. Chem. Phys., Vol. 118, No. 13, 6046(2003)[HARES][Intermediate stage]
A. Hung, I. Yarovsky and S. P. Russo, J. Chem. Phys., Vol. 118, No. 13, 6022(2003)[VASP][DMOL][Adsorption][Surface]
A. D. Fortes, J. P. Brodholt, I. G. Wood and L. Vocadlo, J. Chem. Phys., Vol. 118, No. 13, 5987(2003)[VASP][Bonding]
W. Zhang, Q. Ge and L. Wang, J. Chem. Phys., Vol. 118, No. 13, 5793(2003)[VASP][Energetic][Magnetic][Nanoparticle]
J. R. Yates, C. J. Pichard, M. C. Payne and F. Mauri, J. Chem. Phys., Vol. 118, No. 13, 5746(2003)[ZORA][GIPAW][Relativistic NMR][Chemical shift][Heavy nuclei]
A. Aguado, L. Bernasconi and P. A. Madden, J. Chem. Phys., Vol. 118, No. 13, 5704(2003)[CASTEP][AIM][Interionic]
H. F. Ding, W. Wulfhekel, J. Henk, P. Bruno and J. Kirschner, Phys. Rev. Lett., Vol. 90, No. 11, 116603(2003)[Experiment][Theory][KKR][TMR][Zero-bias][Anomaly][Spin-polarized vacuum tunneling]
D. I. Sayago, et. al., Phys. Rev. Lett., Vol. 90, No. 11, 116104(2003)[CASTEP][Bond length][Bond strength][Weak and strong chemisorption][Surface]
G. Henkelman and J. Jonsson, Phys. Rev. Lett., Vol. 90, No. 11, 116101(2003)[EAM][VASP][Mutiple time scale][Crystal growth][Multiatoms surface process]
N. Takeuchi, Surface Science 529, 274(2003)[Local arrangement]
M. Odelius, P. Persson and S. Lunell, Surface Science 529, 47(2003)[CPMD][Gaussian98][CLUSTERD][Acid]
S. Kashida, et. al., Solid State Ionics 158, 167(2003)[FP-LMTO][Photoelectron spectroscopy]
M. V. Koudriachova, N. M. Harrison and S. W. de Leeuw, Solid State Ionics 157, 35(2003)[CASTEP][Diffusion]
A. Kokalj, I. Kobal and T. Matsushima, J. Phys. Chem. B, 107, 2741(2003)[PWSCF][Adsorbed][Surface]
S. Zhang and N. Chen, Philosophical Magazine, Vol. 83, No. 12, 1451(2003)[CASTEP][Transition path][Möbius pair potential]
G.-H. Lu, A. Suzuki, A. Ito, M. Kohyama and R. Yamamoto, Materials Transactions, Vol. 44, No. 3, 337(2003)[Impurity][Grain boundary]
Y. Cho, S. Han, G. Kim, H. Lee and J. Ihm, Phys. Rev. Lett., Vol. 90, No. 10, 106402(2003)[Orbital hybridization][Charge transfer][Nanopeapod]
C. Dellago, M. M. Naor and G. Hummer, Phys. Rev. Lett., Vol. 90, No. 10, 105902(2003)[CPMD][Transport][Nanotube]
D. J. Singh, Phys. Rev. B67, 054507(2003)[LAPW][Quantum criticality]
L. Szunyogh, et. al., Phys. Rev. B67, 054418(2003)[fully relativistic screened KKR][Magnetic][Thin film]
J. Enkovaara, A. Ayuela, J. Jalkanen, L. Nordström and R. M. Nieminen, Phys. Rev. B67, 054417(2003)[FLAPW][Spin spiral]
S. Mazevet, J. D. Kress, L. A. Collins and P. Blottiau, Phys. Rev. B67, 054201(2003)[VASP][Optical][Shocked][Liquid]
H. Rosner and W. E. Pickett, Phys. Rev. B67, 054104(2003)[FP-nonorthogonal-LO][Stoichiometric]
K. M. Carling, G. Wahnström, T. R. Mattsson, N. Sandberg and G. Grimvall, Phys. Rev. B67, 054101(2003)[DACAPO][VASP][Vacancy concentration][Model potential]
M. Krajci and J. Hafner, Phys. Rev. B67, 052201(2003)[VASP][Prediction][Insulating quasicrystalline approximant]
R. Schennach, A. Eichler and K. D. Rendulic, J. Phys. Chem. B, 107, 2552(2003)[Experiment][Theory][VASP][Adsorption][Desorption][Surface alloy]
M. P. Jigato, B. Coussens and D. A. King, J. Chem. Phys., Vol. 118, No. 12, 5623(2003)[CASTEP][Crystalline surface][Ideal surface termination][Stoichiometric][Heterogeneous catalysis]
X. Lu, et. al., Phys. Rev. Lett., Vol. 90, No. 9, 096802(2003)[SIESTA][Spatially mapping][Spectral density]
A. Shukla, et. al., Phys. Rev. Lett., Vol. 90, No. 9, 095506(2003)[Experiment][Theory][Phonon][Lifetime]
U. Schwingenschlögl, V. Eyert and U. Eckern, Chemical Physics Letters 370, 719(2003)[ASW][Octahedral tilting]
L. G. Wang, M. Sob and Z. Zhang, Journal of Physics and Chemistry of Solids 64, 863(2003)[Wien97][Instability][Higher-energy phase]
H. S. Kang and J. Bernholc, J. Phys. Chem. A, 107, 1377(2003)[Molecular spring][Shear deformation]
K. Spiegel and P. Carloni, J. Phys. Chem. B, 107, 2091(2003)[MD][CPMD][Electrostatic role]
P. A. Sheth, M. Neurock and C. M. Smith, J. Phys. Chem. B, 107, 2009(2003)[VASP][Surface]
D. C. Sorescu, D. S. Sholl and A. V. Cugini, J. Phys. Chem. B, 107, 1988(2003)[VASP-PAW][Chemisorption][Diffusion][Complex][Basal plane]
Z. Wu, et. al., J. Phys. Chem. B, 107, 1943(2003)[Experiment][Theory][TB-LMTO-ASA47][Mössbauer][NMR][Ternary][Chemical bonding]
M. Bocquet, et. al., J. AM. CHEM. SOC., 125, 3119(2003)[Experiment][Theory][VASP][STM][LEED][Surface activation]
A. N. Kholod, S. Ossicini, V. E. Borisenko and F. A. d'Avitaya, Surface Science 527, 30(2003)[Wien97][Optical][Nanosheet][Confinement and symmetry]
C. G. Sanchez, Surface Science 527, 1(2003)[SIESTA][CPMD][Molecular reorientation][Adsorbed][Charged][Surface]
J. H. G. Owen, K. Miki and D. R. Bowler, Surface Science 527, L177(2003)[Experiment][Theory][VASP][STM][Strain][Nanoline]
S. Chan, G. Chen, X. G. Gong and Z. Liu, Phys. Rev. Lett, Vol. 90, No. 8, 086403(2003)[VASP][Nanotube][Singlet]
A. Ferretti, A. Ruini, E. Molinari and M. J. Caldas, Phys. Rev. Lett., Vol. 90, No. 8, 086401(2003)[PWSCF][Polymer crystal][Interchain interaction]
H.-Ch. Weissker, J. Furthmüller and F. Bechstedt, Phys. Rev. Lett., Vol. 90, No. 8, 085501(2003)[PAW][Excitation energy][Radiative lifetime][Nanocrystal][Alloying][Confinement effect]
L. Giordano, J. Goniakowski and G. Pacchioni, Phys. Rev. B67, 045410(2003)[Wien97][Ultrathin layer][Metal support]
W. Li, C. Stampfl and M. Scheffler, Phys. Rev. B67, 045408(2003)[Subsurface][Formation]
M. Birgersson, C.-O. Almbladh, M. Borg and J. N. Andersen, Phys. Rev. B67, 045402(2003)[PWPP][LAPW][Surface][Energetics][Chemical shift]
R. H. Miwa, R. Miotto, A. C. Ferraz and G. P. Srivastava, Phys. Rev. B67, 045325(2003)[Surface]
V. D. Kodibagkar, et. al., Phys. Rev. B67, 045107(2003)[Experiment][Theory][SIESTA][NMR][Vacancy ordering][Phase transition]
A. van de Walle, M. Asta and P. W. Voorhees, Phys. Rev. B67, 041308(2003)[VASP][Strain][Diffusion][Adatom][Surface]
A. Sakuma, K. Fukamichi, K. Sasao and R. Y. Umetsu, Phys. Rev. B67, 024420(2003)[Experiment][Theory][TB-LMTO][Magnetic][Ordered][Disordered][Alloy]
V. N. Antonov, B. N. Harmon and A. N. Yaresko, Phys. Rev. B67, 024417(2003)[LMTO][LSDA+U][XMCD][Substituted]
A. Bogicevic and C. Wolverton, Phys. Rev. B67, 024106(2003)[VASP][Nature][Strength][Defect interaction]
X. Huang, K. M. Rabe and G. J. Ackland, Phys. Rev. B67, 024101(2003)[VASP][Energetics]
J. Hong and R. Q. Wu, Phys. Rev. B67, 020406(R)(2003)[FLAPW][Magnetic anisotropy energy][Monatomic wire]
A. Seidel, et. al., Phys. Rev. B67, 020405(R)(2003)[LMTART][S = 1/2 chain][Spin-Peierls transition]
M. G. Fyta, I. N. Remediakis and P. C. kelires, Phys. Rev. B67, 035423(2003)[VASP][Energetics][Stability][Nanostructured amorphous]
S. D. Elliott and S. P. Bates, Phys. Rev. B67, 035421(2003)[VASP][Assignment][Surface]
P. J. Feibelman, Phys. Rev. B67, 035420(2003)[VASP-PAW][Vibration][Adlayer][Surface]
B. Meyer and D. Marx, Phys. Rev. B67, 035403(2003)[Stability][Surface]
O. Dubay and G. Kresse, Phys. Rev. B67, 035401(2003)[VASP-PAW][Accurate][Phonon][layer][nanotube]
K. Dev and E. G. Seebauer, Phys. Rev. B67, 035312(2003)[CASTEP][Surface vacancy charging][Nonzero temperature]
H. Y. H. Chan, K. Dev and E. G. Seebauer, Phys. Rev. B67, 035311(2003)[CASTEP][Vacancy charging][Surface diffusion][STM imaging]
M. C. Qian, M. Göthelid, R. Johansson and S. Mirbt, Phys. Rev. B67, 035308(2003)[VASP][Vacancy][Surface]
X. Blase, Phys. Rev. B67, 035211(2003)[GW][Quasiparticle][Screening]
C. Kocer, N. Hirosaki and S. Ogata, Phys. Rev. B67, 035210(2003)[VASP][Ideal tensile and shear strength]
V. Oison, et. al., Phys. Rev. B67, 035120(2003)[CP-PAW][Neutral-ionic phase transition]
D. B. Ghosh, M. De and S. K. De, Phys. Rev. B67, 035118(2003)[FP-LMTO][LDA+U][MOKE]
M. Cerny, et. al., Phys. Rev. B67, 035116(2003)[LMTO-ASA][Elastic][Magnetic][Isotropic deformation]
J. L. Gavartin, P. V. Sushko and A. L. Shluger, Phys. Rev. B67, 035108(2003)[VASP][Embeded-cluster][Charge self-trapping][Wide-gap dielectrics][Localization problem]
T. Komesu, et. al., Phys. Rev. B67, 035104(2003)[Experiment][Theory][LMTO][LEED][XPS][Surface]
Z. Fang, N. Nagaosa and K. Terakura, Phys. Rev. B67, 035101(2003)[Anisotropic optical conductivity][optical ordering]
A. Roudgar and A. Gross, Phys. Rev. B67, 033409(2003)[VASP][Local reactivity][Overlayer]
X. Chen, A. Oshiyama and S. Okada, Phys. Rev. B67, 033408(2003)[STM image][Adsorbed][Monolayer][Surface]
S. B. Fagan, et. al., Phys. Rev. B67, 033405(2003)[SIESTA][Functionalization][nanotube][Chemical binding]
J. Li and L. Wang, Phys. Rev. B67, 033102(2003)[PEtot][Energy level][Isoelectronic impurity][Large scale]
A. Puzder, A. J. Williamson, J. C. Grossman and G. Galli, J. AM. CHEM. SOC., 125, 2786(2003)[JEEP][Optical emission][Nanocrystal]
A. Michaelides, A. Alavi and D. A. King, J. AM. CHEM. SOC., 125, 2746(2003)[CASTEP][Monomer][Partially dissociated bilayer][Surface]
K. Wang, P. M. Levy, S. Zhang and L. Szunyogh, Philosophical Magazine, Vol. 83, No. 10, 1255(2003)[SKKR][Magnetoresistance][Tunnel junction][Parallel paths]
L. Pizzagalli, P. Beauchamp and J. Rabier, Philosophical Magazine, Vol. 83, No. 10, 1191(2003)[ABINIT][Undissociated screw dislocation][Core structure]
C. Zhang and P. J. D. Lindan, J. Chem. Phys., Vol. 118, No. 10, 4620(2003)[CASTEP][Multilayer][Adsorption][Surface]
R. Pentcheva, et. al., Phys. Rev. Lett., Vol. 90, No. 7, 076101(2003)[Wien97][Non-Arrhenius][Island density][Heteroepitaxy][Surface]
M. Otani, K. Shiraishi and A. Oshiyama, Phys. Rev. Lett., Vol. 90, No. 7, 075901(2003)[Mechanisms of diffusion][Impurity]
K. Nakamura, T. Ito, A. J. Freeman, L. Zhong and J. Fernandez-de-Castro, Phys. Rev. B67, 014420(2003)[LAPW][Enhancement][Magnetocrystalline anisotropy][Ferromagnetic film][Intra-atomic noncollinear]
K. Nakamura, T. Ito, A. J. Freeman, L. Zhong and J. Fernandez-de-Castro, Phys. Rev. B67, 014405(2003)[LAPW][Intra-atomic noncollinear][Magnetic][Antiferromagnetic]
Y. Mishin, A. Y. Lozovoi and A. Alavi, Phys. Rev. B67, 014201(2003)[EAM][CPMD][Diffusion mechanism]
W. J. Yu, W. M. Lau, S. P. Chan, Z. F. Liu and Q. Q. Zheng, Phys. Rev. B67, 014108(2003)[VASP][Phase transformation]
P. Vajeeston, et. al., Phys. Rev. B67, 014101(2003)[FP-LMTO][LDA+U][COHP][TB-LMTO-ASA47][Short][Separation]
S. V. Halilov and D. J. Singh, Phys. Rev. B67, 012501(2003)[LAPW][Lattice stability][Pressure]
S. Moran, C. Ederer and M. Fähnle, Phys. Rev. B67, 012407(2003)[TB-LMTO-ASA][Magnetism][Pressure dependence][Spin-wave][Curie temperature]
L. He, J. B. Neaton, D. Vanderbilt and M. H. Cohen, Phys. Rev. B67, 012103(2003)[VASP][Lattice dielectric response]
Y. Shen, L. Kong, H. Gong, W. Lai and B. Liu, Journal of the Phyiscal Society of Japan, Vol. 72, No. 3, 464(2003)[VASP][Embeded-atom potential][Immiscible]
H. Momida and T. Oguchi, Journal of the Phyiscal Society of Japan, Vol. 72, No. 3, 588(2003)[FLAPW][Antiferromagnetic][Surface]
A. Yamazaki and T. Fujiwara, Journal of the Phyiscal Society of Japan, Vol. 72, No. 3, 607(2003)[LMTO-ASA][GW]
S. Fujii, Y. Ienaga, S. Ishida and S. Asano, Journal of the Phyiscal Society of Japan, Vol. 72, No. 3, 698(2003)[LMTO-ASA][Excess atoms][Magnetic]
B. Bialek, In G. Kim and J. Il Lee, Surface Science 526, 367(2003)[FLAPW][Monolayer]
A. Eichler, Surface Science 526, 332(2003)[VASP-PAW][Adsorption]
M. Calatayud, B. Mguig and C. Minot, Surface Science 526, 297(2003)[VASP][Catalyst][Stability][Dimeric species]
P. Wang, et. al., Solid State Communications 125, 509(2003)[Experiment][Theory][Film-LAPW][Thin film growth][Surface]
M. Calatayud, D. Courmier and C. Minot, Chemical Physics Letters 369, 287(2003)[VASP][Ionization]
A. S. Barnard, S. P. Russo and I. K. Snook, Philosophical Magazine, Vol. 83, No. 9, 1163(2003)[VASP][Modelling][Doped]
D. J. Harris, J. P. Brodholt and D. M. Sherman, J. Phys. Chem. A, 107, 1050(2003)[CASTEP][Complexation]
L. C. Ciacchi, W. Pompe and A. De Vita, J. Phys. Chem. B, 107, 1755(2003)[LAUTREC][Growth][Cluster][Complex]
J.-S. Filhol, D. Simon and P. Sautet, J. Phys. Chem. B, 107, 1604(2003)[VASP][Adsorption][Coadsorption][Surface]
W. Mannstadt, Surface Science 525, 119(2003)[FLAPW][Coverage dependence][Work function][Adsorbed]
S. Sakong and A. Gross, Surface Science 525, 107(2003)[VASP][Dissociative adsorption][Strained]
R. Miotto, F. D. Kiss and A. C. Ferraz, Surface Science 525, 24(2003)[Adsorption]
G. Mills, M. S. Gordon and H. Metiu, J. Chem. Phys., Vol. 118, No. 9, 4198(2003)[VASP-PAW][Adsorption][Cluster][Surface][Flatness][Electron confinement][Excess electron][Band gap]
S. Zhang and N. Chen, J. Chem. Phys., Vol. 118, No. 9, 3974(2003)[CASTEP][Lattice inversion][Interionic pair potential]
J. Bai, et. al., J. Chem. Phys., Vol. 118, No. 9, 3913(2003)[CASTEP][Quasi-1D][Pentagon][Hexagon][Nanotube]
H. von Schenck, E. Janin, O. Tjernberg, M. Svensson and M. Göthelid, Surface Science 526, 184(2003)[Experiment][Theory][DACAPO][HREELS][LEED][Bonding][Tip]
Y. Yamaguchi, K. Tabata and E. Suzuki, Surface Science 526, 149(2003)[CASTEP][DMol3][Iteration]
J. L. F. Da Silva, C. Stampfl and M. Scheffler, Phys. Rev. Lett., Vol. 90, No. 6, 066104(2003)[Wien97][Adsorption][New insight]
U. Häussermann, S. I. Simak, R. Ahuja and B. Johansson, Phys. Rev. Lett., Vol. 90, No. 6, 065701(2003)[VASP][Metal-nonmetal transition]
Z. Liu and P. Hu, J. AM. CHEM. SOC., 125, 1958(2003)[General rule][Predicting][Catalytic reaction][Bond breaking/making][Flat][Stepped][Kinked][Metal surface]
C. M. Fang and R. Metselaar, J. Mater. Chem., 13, 335(2003)[VASP][Site preference]
A. H. Romero, D. Sebastiani, R. Ramirez and M. Kiwi, Chemical Physica Lettes 366, 134(2002)[CPMD][NMR][Characterize][Isomer]
L. Wang and Q. Ge, Chemical Physica Lettes 366, 368(2002)[VASP-PAW][Nanoparticle]
S. Yamagishi, S. J. Jenkins and D. A. King, Chemical Physica Lettes 367, 116(2003)[CASTEP][Tilt dependent][Diffusional][Potential energy landscape][Surface]
A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi and D. A. King, Chemical Physica Lettes 367, 344(2003)[CASTEP][VASP][Thermodynamics][Phase transition][Surface]
P. Jungwirth, J. E. Curtis and D. J. Tobias, Chemical Physica Lettes 367, 704(2003)[CPMD][Polarizability][Solvation]
J. Handgraaf, T. S. van Erp and E. J. Meijer, Chemical Physica Lettes 367, 617(2003)[CPMD][ADF][Liquid]
Z. Lin, Z. Wang, C. Chen, S. K. Chen and M. Lee, Chemical Physica Lettes 367, 523(2003)[CASTEP][Linaer and nonlinear optical]
M. Eikerling, S. J. Paddison, L. R. Pratt and T. A. Zawodzinski Jr., Chemical Physica Lettes 368, 108(2003)[VASP][Defect][Transport][Acid]
M. M. Naor, K. V. Nostrand and C. Dellago, Chemical Physica Lettes 369, 159(2003)[Car-Parrinello MD][Ion][Liquid]
G. Gajewski, K. Mierzwicki and Z. Latajka, Chemical Physica Lettes 369, 139(2003)[CPMD][WIEN2k][Bonding]
H. Öström, et. al., J. Chem. Phys., Vol. 118, No. 8, 3782(2003)[Experiment][Theory][DEMON][DACAPO][XPS][LEED][Orbital rehybridization][Adsorbed][Surface]
M. Kreitmeir, H. Bertagnolli, J. J. Mortensen and M. Parrinello, J. Chem. Phys., Vol. 118, No. 8, 3639(2003)[CPMD][Thermodynamics]
S. J. C. Yates, G. Santi, S. M. Hayden, P. J. Meeson and S. B. Dugdale, Phys. Rev. Lett., Vol. 90, No. 5, 057003(2003)[Experiment][Theory][LMTO][dHvA][Heavy quasiparticle][Feromagnetic superconductor]
S. Y. Savrasov and G. Kotliar, Phys. Rev. Lett., Vol. 90, No. 5, 056401(2003)[LMTO][DMFT][Linear response][Lattice dynamics][Strongly correlated]
J. Neugebauer, et. al., Phys. Rev. Lett., Vol. 90, No. 5, 056101(2003)[Adatom kinetics][Surface][New diffusion channel]
V. Kumar and Y. Kawazoe, Phys. Rev. Lett., Vol. 90, No. 5, 055502(2003)[Stability][Encapsulated][Cluster]
H. B. Guo, L. T. Kong, J. B. Liu and B. X. Liu, Solid State Communications 125, 435(2003)[VASP][Predict][Nonequilibrium state]
M.-H. Whangbo, D. Dai, H.-J. Koo and S. Jobic, Solid State Communications 125, 413(2003)[WIEN2k][Spin-polarized]
B. K. Godwal, P. Modak and R. S. Rao, Solid State Communications 125, 401(2003)[Wien97][High pressure][ETT]
N. H. de Leeuw and T. G. Cooper, Phys. Chem. Chem. Phys., 5, 433(2002)[VASP][Layering]
R. Di Felice, A. Selloni and E. Molinari, J. Phys. Chem. B, 107, 1151(2003)[PWSCF][Adsortion][Surface]
J. Ireta, I. Neugebauer, M. Scheffler, A. Rojo and M. Galvan, J. Phys. Chem. B, 107, 1432(2003)[FHI98MD][Coopertativity][Finte and infinite]
X. Rozanska, R. A. van Santen, T. Demuth, F. Hutschka and J. Hafner, J. Phys. Chem. B, 107, 1309(2003)[VASP][Chemisorption][Reactivity][Framework structure]
R. Goto, F. Shimojo and K. Hoshino, Journal of the Physical Society of Japan, Vol. 72, No. 2, 320(2003)[Temperature dependence][Microscopic structure][Liquid]
K. Kobayashi and M. Arai, Journal of the Physical Society of Japan, Vol. 72, No. 2, 217(2003)[PWPP][WIEN2k][Lattice anomaly][Anisotropic compression]
Y. Zhao, T. Shishidou and A. J. Freeman, Phys. Rev. Lett., Vol. 90, No. 4, 047204(2003)[FLAPW][RKKY-like ferromagnetism]
K. Reuter and M. Scheffler, Phys. Rev. Lett., Vol. 90, No. 4, 046103(2003)[Wien97][Thermodynamics]Catalysis][Surface phase diagram]
Q. Sun, Q. Wang, Y. Kawazoe and P. Jena, Phys. Rev. B66, 245425(2002)[PAW][Design][Heterostructure peapod][Cluster]
J. Opitz, P. Zahn and I. Mertig, Phys. Rev. B66, 245417(2002)[sKKR-ASA][Metallic][Nanowire][Nanotube]
J. Serrano, et. al., Phys. Rev. B66, 245202(2002)[Experiment][Theory][ABINIT][Pressure][Temperature][Raman phonon][Isotoic]
A. Stirling and A. Pasquarello, Phys. Rev. B66, 245201(2002)[PWPP][DMol][Gaussian98][Paramagnetic][Dangling-bond defect][Amorphous]
A. Yamasaki and T. Fujiwara, Phys. Rev. B66, 245108(2002)[LMTO][GW][COHSEX]
S. Han and J. Ihm, Phys. Rev. B66, 241402(R)(2002)[Field emission][Nanotube]
M.-H. Tsai, Y.-H. Tang, I.-S. Hwang and T. T. Tsong, Phys. Rev. B66, 241304(R)(2002)[Nondissociative adsorption][Surface]
P. P. Singh, Solid State Communications 125, 323(2003)[ABINIT][Electron-phonon interaction]

[2008-][2007][2006][2005][2004][2002][2001][2000][1999][1997-1998][To Guide][Top]