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La ricerca find articoli where soggetti phrase all words 'BRILLOUIN ZONE' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 321 riferimenti
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    1. Lin, C; Zong, FH; Ceperley, DM
      Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms - art. no. 016702

      PHYSICAL REVIEW E
    2. Vernes, A; Szunyogh, L; Weinberger, P
      A numerically improved computational scheme for the optical conductivity tensor in layered systems

      JOURNAL OF PHYSICS-CONDENSED MATTER
    3. Sanati, M; Albers, RC; Pinski, FJ
      omega-phase formation in NiAl and Ni2Al alloys

      JOURNAL OF PHYSICS-CONDENSED MATTER
    4. Hirschl, R; Hafner, J; Jeanvoine, Y
      The phase diagram and electronic structure of Pd-V alloys: ab initio density functional calculations

      JOURNAL OF PHYSICS-CONDENSED MATTER
    5. Todorov, E; Evans, M; Lee, S; Rousseau, R
      Energy isosbestic points in third-row transition metal alloys

      CHEMISTRY-A EUROPEAN JOURNAL
    6. Mattesini, M; Matar, SF
      First-principles characterisation of new ternary heterodiamond BC2N phases

      COMPUTATIONAL MATERIALS SCIENCE
    7. Benosman, N; Amrane, N; Mecabih, S; Aourag, H
      Structural and electronic properties of bulk BeS

      PHYSICA B
    8. Kovalenko, A; Hirata, F
      Self-consistent, Kohn-Sham DFT and three-dimensional RISM description of ametal-molecular liquid interface

      JOURNAL OF MOLECULAR LIQUIDS
    9. Zogal, OJ; Wolf, W; Herzig, P; Vuorimaki, AH; Ylinen, EE; Vajda, P
      Probing the YD3 structure by H-2 NMR electric-field gradients: A comparison with first-principles calculations - art. no. 214110

      PHYSICAL REVIEW B
    10. Sgiarovello, C; Binggeli, N; Baldereschi, A
      Influence of surface morphology on the Si(100) and (111) ionization potentials - art. no. 195305

      PHYSICAL REVIEW B
    11. Belonoshko, AB; Gutierrez, G; Ahuja, R; Johansson, B
      Molecular dynamics simulation of the structure of yttria Y2O3 phases usingpairwise interactions - art. no. 184103

      PHYSICAL REVIEW B
    12. Bellini, V; Zeller, R; Dederichs, PH
      Cd hyperfine fields at the bcc Fe/Co interface - art. no. 144427

      PHYSICAL REVIEW B
    13. Antonov, VN; Harmon, BN; Antropov, VP; Perlov, AY; Yaresko, AN
      Electronic structure and magneto-optical Kerr effect of Fe3O4 and Mg2+ - or Al3+-substituted Fe3O4 - art. no. 134410

      PHYSICAL REVIEW B
    14. Wang, YA; Govind, N; Carter, EA
      Orbital-free kinetic-energy functionals for the nearly free electron gas (vol B 58, pg 13465, 1998) - art. no. 129901

      PHYSICAL REVIEW B
    15. Skorodumova, NV; Ahuja, R; Simak, SI; Abrikosov, IA; Johansson, B; Lundqvist, BI
      Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108

      PHYSICAL REVIEW B
    16. Weissker, HC; Furthmuller, J; Bechstedt, F
      Calculation of optical properties and density of states for systems with huge unit cells - art. no. 035105

      PHYSICAL REVIEW B
    17. de Wijs, GA; de Groot, RA
      Towards 100% spin-polarized charge-injection: The half-metallic NiMnSb/CdSinterface - art. no. 020402

      PHYSICAL REVIEW B
    18. Cheng, DY; Wang, SQ; Ye, HQ
      Calculations showing a correlation between electronic density and bulk modulus in fcc and bcc metals - art. no. 024107

      PHYSICAL REVIEW B
    19. Pask, JE; Singh, DJ; Mazin, II; Hellberg, CS; Kortus, J
      Structural, electronic, and magnetic properties of MnO - art. no. 024403

      PHYSICAL REVIEW B
    20. Botti, S; Andreani, LC
      Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method - art. no. 235313

      PHYSICAL REVIEW B
    21. Cohen, RE; Gulseren, O
      Thermal equation of state of tantalum - art. no. 224101

      PHYSICAL REVIEW B
    22. Sanati, M; Saxena, A; Lookman, T; Albers, RC
      Landau free energy for a bcc-hcp reconstructive phase transformation - art. no. 224114

      PHYSICAL REVIEW B
    23. Genser, O; Hafner, J
      Structure and bonding in crystalline and molten Li-Sn alloys: A first-principles density-functional study - art. no. 144204

      PHYSICAL REVIEW B
    24. Ahuja, R; Eriksson, O; Johansson, B
      Theoretical study of the high-pressure orthorhombic TlI-type phase in NaBrand NaI - art. no. 092102

      PHYSICAL REVIEW B
    25. Tsai, MH; Liu, CF
      Reconstruction and electronic structure of the vacancy-free N- and B-terminated c-BN (100) surfaces - art. no. 073305

      PHYSICAL REVIEW B
    26. Debernardi, A; Alouani, M; Dreysse, H
      Ab initio thermodynamics of metals: Al and W - art. no. 064305

      PHYSICAL REVIEW B
    27. Ahuja, R; Eriksson, O; Johansson, B
      Theoretical high-pressure studies of Cs metal - art. no. 014102

      PHYSICAL REVIEW B
    28. Willis, BG; Jensen, KF
      Disproportionation of dimethylalane on aluminum surfaces. Part II. Quantumchemistry studies

      SURFACE SCIENCE
    29. Hirschl, R; Jeanvoine, Y; Kresse, G; Hafner, J
      Stability, electronic properties and chemical reactivity of palladium-vanadium(111) surface alloys

      SURFACE SCIENCE
    30. Ahuja, R; Rekhi, S; Saxena, SK; Johansson, B
      High-pressure structural phase transitions in RuO2 and its geophysical implications

      JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
    31. Kootstra, F; de Boeij, PL; Aissa, H; Snijders, JG
      Relativistic effects on the optical response of InSb by time-dependent density-functional theory

      JOURNAL OF CHEMICAL PHYSICS
    32. Masuda, S; Suzuki, R; Aoki, M; Morikawa, Y; Kishi, R; Kawai, M
      Spatial electron distribution of CO adsorbed on Ni(100) and Ni(111) surfaces probed by metastable impact electron spectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    33. Ahuja, R; Eriksson, O; Johansson, B
      Electronic and optical properties of BaTiO3 and SrTiO3

      JOURNAL OF APPLIED PHYSICS
    34. Benham, SP; Thijssen, JM; Inglesfield, JE
      Self-consistent finite-difference electronic structure calculations

      COMPUTER PHYSICS COMMUNICATIONS
    35. Lewis, JP; Sewell, TD; Evans, RB; Voth, GA
      Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX

      JOURNAL OF PHYSICAL CHEMISTRY B
    36. Allan, NL; Barrera, GD; Purton, JA; Sims, CE; Taylor, MB
      Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    37. Landa, A; Wynblatt, P; Siegel, DJ; Adams, JB; Mryasov, ON; Liu, XY
      Development of glue-type potentials for the Ai-Pb system: Phase diagram calculation

      ACTA MATERIALIA
    38. Magagnini, M; Giannozzi, P; Dal Corso, A
      Microscopic structure of the substitutional Al defect in alpha quartz

      PHYSICAL REVIEW B
    39. Belonoshko, AB; Ahuja, R; Johansson, B
      Molecular dynamics of LiF melting

      PHYSICAL REVIEW B
    40. Eder, M; Hafner, J; Moroni, EG
      Structural, electronic, and magnetic properties of thin Mn/Cu(100) films

      PHYSICAL REVIEW B
    41. Saada, D; Adler, J; Kalish, R
      Lowest-energy site for hydrogen in diamond

      PHYSICAL REVIEW B
    42. Modinos, A; Yannopapas, V; Stefanou, N
      Scattering of electromagnetic waves by nearly periodic structures

      PHYSICAL REVIEW B
    43. Bonapasta, AA; Capizzi, M
      Structure, kinetics, and vibrational properties of complexes formed by hydrogen and gallium vacancies in GaAs: A theoretical study

      PHYSICAL REVIEW B
    44. Broddefalk, A; James, P; Liu, HP; Kalska, B; Andersson, Y; Granberg, P; Nordblad, P; Haggstrom, L; Eriksson, I
      Structural and magnetic properties of (Fe1-xMnx)3P (x < 0.25)

      PHYSICAL REVIEW B
    45. Bagnier, S; Dallot, P; Zerah, G
      Multiscale recursion in dense hydrogen plasmas

      PHYSICAL REVIEW E
    46. Barone, RCA; Kaul, RK
      A factorization algorithm for wave propagation in periodic structures withapplication to torsional waves in an infinite cylinder

      CHINESE JOURNAL OF MECHANICS-SERIES A
    47. Jenkins, AC; Temmerman, WM; Ahuja, R; Eriksson, O; Johansson, B; Wills, J
      The relationship between interlayer spacing and magnetic ordering in gadolinium

      JOURNAL OF PHYSICS-CONDENSED MATTER
    48. Penicaud, M
      Calculated equilibrium properties, electronic structures and structural stabilities of Th, Pa, U, Np and Pu

      JOURNAL OF PHYSICS-CONDENSED MATTER
    49. Skorodumova, NV; Simak, SI
      Spatial configurations of monoatomic gold chains

      COMPUTATIONAL MATERIALS SCIENCE
    50. Nakano, H; Sato, Y; Matsuo, S; Ishimasa, T
      Development of 3D Visualization system for the study of physical properties of quasicrystals

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    51. Nyman, M; Bonhomme, F; Teter, DM; Maxwell, RS; Gu, BX; Wang, LM; Ewing, RC; Nenoff, TM
      Integrated experimental and computational methods for structure determination and characterization of a new, highly stable cesium silicotitanate phase, Cs2TiSi6O15 (SNL-A)

      CHEMISTRY OF MATERIALS
    52. Bredow, T; Evarestov, RA; Jug, K
      Implementation of the cyclic cluster model in Hartree-Fock LCAO calculations of crystalline systems

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    53. Deak, P
      Choosing models for solids

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    54. Di Ventra, M; Pantelides, ST
      Oxygen stability, diffusion, and precipitation in SiC: Implications for thin-film oxidation

      JOURNAL OF ELECTRONIC MATERIALS
    55. Kowalczyk, A; Szajek, A; Slebarski, A; Baszynski, J; Winiarski, A
      Electronic structure of La0.65Pb0.35MnO3 perovskite studied by X-ray photoemission spectroscopy

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    56. Zijlstra, ES; Janssen, T
      Non-spiky density of states of an icosahedral quasicrystal

      EUROPHYSICS LETTERS
    57. Frisch, AM; Vogt, P; Visbeck, S; Hannappel, T; Willig, F; Braun, W; Richter, W; Bernholc, J; Schmidt, WG; Esser, N
      Angle resolved photoemission spectroscopy of the InP(001) surface

      APPLIED SURFACE SCIENCE
    58. Arnaud, B; Alouani, M
      All-electron projector-augmented-wave GW approximation: Application to theelectronic properties of semiconductors

      PHYSICAL REVIEW B
    59. Scandolo, S; Kohanoff, J
      Optimal basis set for electronic structure calculations in periodic systems

      PHYSICAL REVIEW B
    60. Migas, DB; Miglio, L
      Band-gap modifications of beta-FeSi2 with lattice distortions corresponding to the epitaxial relationships on Si(111)

      PHYSICAL REVIEW B
    61. Kootstra, F; de Boeij, PL; Snijders, JG
      Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals

      PHYSICAL REVIEW B
    62. Kudin, KN; Scuseria, GE
      Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method

      PHYSICAL REVIEW B
    63. Canto, G; de Coss, R
      Tight-binding electronic structure calculations for the TiFe(001) surface

      SURFACE SCIENCE
    64. Evarestov, RA; Tupitsyn, II
      Specific features of the calculation of the density matrix of crystals in the Hartree-Fock nonlocal exchange method

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    65. Capron, N; Carniato, S; Lagraa, A; Boureau, G; Pasturel, A
      Local density approximation and generalized gradient approximation calculations for oxygen and silicon vacancies in silica

      JOURNAL OF CHEMICAL PHYSICS
    66. Kootstra, F; de Boeij, PL; Snijders, JG
      Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals

      JOURNAL OF CHEMICAL PHYSICS
    67. Chang, YK; Lin, KP; Pong, WF; Tsai, MH; Hseih, HH; Pieh, JY; Tseng, PK; Lee, JF; Hsu, LS
      Charge transfer and hybridization effects in Ni3Al and Ni3Ga studies by x-ray-absorption spectroscopy and theoretical calculations

      JOURNAL OF APPLIED PHYSICS
    68. Ahuja, R; Eriksson, O; Wills, JM; Johansson, B
      Electronic structure of Ti3SiC2

      APPLIED PHYSICS LETTERS
    69. Veryazov, VA; Leko, AV; Evarestov, RA
      Local characteristics of crystal electronic structure in the Hartree-Fock method

      PHYSICS OF THE SOLID STATE
    70. Hobbs, D; Hafner, J
      Magnetism and magneto-structural effects in transition-metal sulphides

      JOURNAL OF PHYSICS-CONDENSED MATTER
    71. Wang, J; Mathar, RJ; Trickey, SB; Sabin, JR
      Momentum-density effects upon the electronic stopping of elemental solids

      JOURNAL OF PHYSICS-CONDENSED MATTER
    72. Demuth, T; Jeanvoine, Y; Hafner, J; Angyan, JG
      Polymorphism in silica studied in the local density and generalized-gradient approximations

      JOURNAL OF PHYSICS-CONDENSED MATTER
    73. Eriksson, O; Becker, JN; Balatsky, AV; Wills, JM
      Novel electronic configuration in delta - Pu

      JOURNAL OF ALLOYS AND COMPOUNDS
    74. Smith, AL; Dunham, ST; Kimerling, LC
      Transition metal defect behavior and Si density of states in the processing temperature regime

      PHYSICA B
    75. Ahuja, R; Eriksson, O; Johansson, B
      Theoretical search for the CrB-type high-pressure phase in LiH, NaH, KH and RbH

      PHYSICA B
    76. Wu, CQ; Kawazoe, Y
      First-principles determination of possible geometries in cis-polyacetylene

      SYNTHETIC METALS
    77. Evarestov, RA; Smirnov, VP
      Supercell model of v-doped TiO2: Unrestricted Hartree-Fock calculations

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    78. Grechnev, GE; Panfilov, AS; Svechkarev, IV; Delin, A; Johansson, B; Wills, JM; Eriksson, O
      Magnetovolume effect in UGa3

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    79. Canto, G; de Coss, R; Papaconstantopoulos, DA
      Electronic local density of states for the TiNi(001) surface

      SURFACE REVIEW AND LETTERS
    80. Noga, J; Banacky, P; Biskupic, S; Boca, R; Pelikan, P; Svrcek, M; Zajac, A
      Approaching bulk limit for three-dimensional solids via the cyclic clusterapproximation: Semiempirical INDO study

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    81. Capaz, RB; Caldas, MJ
      Density-functional and plane-wave approach to structural properties of poly(p-phenylene) and poly(p-phenylene vinylene)

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    82. Wang, YA; Govind, N; Carter, EA
      Orbital-free kinetic-energy density functionals with a density-dependent kernel

      PHYSICAL REVIEW B-CONDENSED MATTER
    83. Muller, S; Wang, LW; Zunger, A; Wolverton, C
      Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc Zn

      PHYSICAL REVIEW B-CONDENSED MATTER
    84. de Wijs, GA; de Groot, RA
      Structure and electronic properties of amorphous WO3

      PHYSICAL REVIEW B-CONDENSED MATTER
    85. Wang, YA; Govind, N; Carter, EA
      Orbital-free kinetic-energy functionals for the nearly free electron gas (vol 58, pg 13465, 1998)

      PHYSICAL REVIEW B-CONDENSED MATTER
    86. Ahuja, R; Eriksson, O; Johansson, B
      Theoretical high-pressure studies of silicon VI

      PHYSICAL REVIEW B-CONDENSED MATTER
    87. Bansil, A; Kaprzyk, S; Mijnarends, PE; Tobola, J
      Electronic structure and magnetism of Fe3-xVxX (X=Si, Ga, and Al) alloys by the KKR-CPA method

      PHYSICAL REVIEW B-CONDENSED MATTER
    88. Finocchi, F; Goniakowski, J; Noguera, C
      Interaction between oxygen vacancies on MgO(100)

      PHYSICAL REVIEW B-CONDENSED MATTER
    89. Ravindran, P; Delin, A; Johansson, B; Eriksson, O; Wills, JM
      Electronic structure, chemical bonding, and optical properties of ferroelectric and antiferroelectric NaNO2

      PHYSICAL REVIEW B-CONDENSED MATTER
    90. Kent, PRC; Hood, RQ; Williamson, AJ; Needs, RJ; Foulkes, WMC; Rajagopal, G
      Finite-size errors in quantum many-body simulations of extended systems

      PHYSICAL REVIEW B-CONDENSED MATTER
    91. Gravila, P; Meier, PF
      Theoretical determination of the adsorption geometry of Na on the Si(001) surface

      PHYSICAL REVIEW B-CONDENSED MATTER
    92. Moroni, EG; Wolf, W; Hafner, J; Podloucky, R
      Cohesive, structural, and electronic properties of Fe-Si compounds

      PHYSICAL REVIEW B-CONDENSED MATTER
    93. Henk, J; Niklasson, AMN; Johansson, B
      Magnetism and anisotropy of ultrathin Ni films on Cu(001)

      PHYSICAL REVIEW B-CONDENSED MATTER
    94. Debernardi, A; Ulrich, C; Syassen, K; Cardona, M
      Raman linewidths of optical phonons in 3C-SiC under pressure: First-principles calculations and experimental results

      PHYSICAL REVIEW B-CONDENSED MATTER
    95. Debernardi, A
      Anharmonic effects in the phonons of III-V semiconductors: first principles calculations

      SOLID STATE COMMUNICATIONS
    96. Guemmaz, M; Mosser, A; Ahujab, R; Johansson, B
      Elastic properties of sub-stoichiometric titanium carbides - Comparison ofFP-LMTO calculations and experimental results

      SOLID STATE COMMUNICATIONS
    97. Misra, NK; Kapoor, D; Tandon, P; Gupta, VD
      Dispersion of normal modes in 1,4-trans-poly(1,3-pentadiene)

      POLYMER
    98. Di Ventra, M; Pantelides, ST
      Atomic-scale mechanisms of oxygen precipitation and thin-film oxidation ofSiC

      PHYSICAL REVIEW LETTERS
    99. Hall, GG; Rees, D
      A theory of special points in two-dimensional solid-state calculations

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    100. FRITSCHE L; YUAN JM
      ALTERNATIVE APPROACH TO THE OPTIMIZED EFFECTIVE POTENTIAL METHOD

      Physical review. A


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Documento generato il 10/08/20 alle ore 09:16:07