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La ricerca find articoli where soggetti phrase all words 'GENERALIZED GRADIENT APPROXIMATION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 506 riferimenti
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    1. Karki, BB; Stixrude, L; Wentzcovitch, RM
      High-pressure elastic properties of major materials of Earth's mantle fromfirst principles

      REVIEWS OF GEOPHYSICS
    2. Sherman, DM
      Quantum chemistry and classical simulations of metal complexes in aqueous solutions

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Stixrude, L
      First principles theory of mantle and core phases

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    4. Cramer, CJ; Kormos, BL; Seierstad, M; Sherer, EC; Winget, P
      Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes

      ORGANIC LETTERS
    5. Pichierri, F; Iitaka, T; Ebisuzaki, T; Kawai, M; Bird, DM
      First-principles pseudo-potential study of the Pd(110)-c(2x2)-ethylene adsorption system

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Chen, ZX; Chen, Y; Jiang, YS
      DFT study on ferroelectricity of BaTiO3

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. Feibelman, PJ; Hammer, B; Norskov, JK; Wagner, F; Scheffler, M; Stumpf, R; Watwe, R; Dumesic, J
      The CO/Pt(111) puzzle

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. Nayak, SK; Nooijen, M; Bernasek, SL; Blaha, P
      Electronic structure study of CO adsorption on the Fe(001) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. Aubauer, C; Kaupp, M; Klapotke, TM; Noth, H; Piotrowski, H; Schnick, W; Senker, J; Suter, M
      Characterisation of the tetrahalophosphonium cations PBrnI4-n+ (0 <= n <= 4) by P-31 MAS NMR, IR and Raman spectroscopy and the crystal structures ofPI4+AlCl4-, PI4+AlBr4- and PI4+GaI4-

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    10. Chen, G; Liu, ZF; Gong, XG
      Structures and its evolution of Ba-n (n=2 similar to 14) clusters

      EUROPEAN PHYSICAL JOURNAL D
    11. Muller, T
      A silyl cation with a three-center Si-H-Si bond

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    12. Chen, Q; Sundman, B
      Calculation of Debye temperature for crystalline structures - A case studyon Ti, Zr, and Hf

      ACTA MATERIALIA
    13. Pattanayak, J; Kar, T; Scheiner, S
      Boron-nitrogen (BN) substitution patterns in C/BN hybrid fulterenes: C60-2x(BN)(x) (x=1-7)

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Lazarou, YG; Prosmitis, AV; Papadimitriou, VC; Papagiannakopoulos, P
      Theoretical calculation of bond dissociation energies and enthalpies of formation for halogenated molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Neese, F
      Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Tyrrell, J; Kar, T; Bartolotti, LJ
      A study of the mechanism of the reaction between ozone and the chlorine atom using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Kraka, E; He, Y; Cremer, D
      Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Bertsch, GF; Hagino, K
      Mean-field theory for global binding systematics

      PHYSICS OF ATOMIC NUCLEI
    19. Puzder, A; Chou, MY; Hood, RQ
      Exchange and correlation in the Si atom: A quantum Monte Carlo study - art. no. 022501

      PHYSICAL REVIEW A
    20. Kummel, S; Brack, M
      Quantum fluid dynamics from density-functional theory - art. no. 022506

      PHYSICAL REVIEW A
    21. Wang, B; Stott, MJ; von Barth, U
      Approximate electron kinetic-energy functionals - art. no. 052501

      PHYSICAL REVIEW A
    22. Mirick, JW; Chien, CH; Blaisten-Barojas, E
      Electronic structure of calcium clusters - art. no. 023202

      PHYSICAL REVIEW A
    23. Chui, ST; Wang, JT; Zhou, L; Esfarjani, K; Kawazoe, Y
      Realization of an effective ultrahigh magnetic field on a nanoscale

      JOURNAL OF PHYSICS-CONDENSED MATTER
    24. Hobbs, D; Hafner, J
      Ab initio density functional study of phase stability and noncollinear magnetism in Mn

      JOURNAL OF PHYSICS-CONDENSED MATTER
    25. Legrand, P; Perrot, F
      Virial theorem and pressure calculations in the GGA

      JOURNAL OF PHYSICS-CONDENSED MATTER
    26. Hafner, R; Spisak, D; Lorenz, R; Hafner, J
      Does density-functional theory predict a spin-density-wave ground state for Cr?

      JOURNAL OF PHYSICS-CONDENSED MATTER
    27. Winkler, B; Hytha, M; Pickard, C; Milman, V; Warren, M; Segall, M
      Theoretical investigation of bonding in diaspore

      EUROPEAN JOURNAL OF MINERALOGY
    28. Timoshevskii, AN; Timoshevskii, VA; Yanchitsky, BZ; Yavna, VA
      Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N

      COMPUTATIONAL MATERIALS SCIENCE
    29. Pickard, CJ; Milman, V; Winkler, B
      Is there theoretical evidence for a metallic carbon polymorph with space group symmetry Fm(3)over-barm at ambient conditions?

      DIAMOND AND RELATED MATERIALS
    30. Konior, J; Goniakowski, J; Kaprzyk, S
      Electronic properties of CdSe and Cd1-xFexSe wurtzite compounds: theoretical ab-initio investigation

      JOURNAL OF ALLOYS AND COMPOUNDS
    31. Asato, M; Mizuno, T; Hoshino, T; Masuda-Jindo, K; Kawakami, K
      First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    32. Islam, AKMA; Islam, FN
      Ab initio investigation of elastic constants of superconducting MgB2

      PHYSICA C
    33. Seshadri, R; Hill, NA
      Visualizing the role of Bi 6s "Lone pairs" in the off-center distortion inferromagnetic BiMnO3

      CHEMISTRY OF MATERIALS
    34. Higuchi, M; Yasuhara, H
      Density functional theory with an orbital-dependent exchange and correlation energy functional

      JOURNAL OF THE KOREAN PHYSICAL SOCIETY
    35. Pollini, I; Mosser, A; Parlebas, JC
      Electronic, spectroscopic and elastic properties of early transition metalcompounds

      PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
    36. Winkler, B; Milman, V; Nobes, RH
      A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite

      PHYSICS AND CHEMISTRY OF MINERALS
    37. Kakehashi, Y; Kimura, N; Jepsen, O
      Tight-binding LMTO calculations on the stability of a new multiple spin-density-wave state in gamma-Fe

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    38. Macgregor, SA
      Theoretical study of the oxidative addition of ammonia to various unsaturated low-valent transition metal species

      ORGANOMETALLICS
    39. Noguera, C
      Insulating oxides in low dimensionality: A theoretical review

      SURFACE REVIEW AND LETTERS
    40. Perdew, JP; Kurth, S; Seidl, M
      Exploring the adiabatic connection between weak- and strong-interaction limits in density functional theory

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B
    41. Fiolhais, C; Almeida, LM
      Comparison of density functional approximations in the jellium model for metal clusters

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B
    42. Velde, GT; Bickelhaupt, FM; Baerends, EJ; Guerra, CF; Van Gisbergen, SJA; Snijders, JG; Ziegler, T
      Chemistry with ADF

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    43. Poater, J; Duran, M; Sola, M
      Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    44. Nakano, H; Nakajima, T; Tsuneda, T; Hirao, K
      Research activities of the theoretical chemistry group at the University of Tokyo

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    45. Spisak, D; Hafner, J
      Growth of face-centered-cubic Fe films on Cu(100): Interdiffusion, surfactant effects, and island formation - art. no. 205422

      PHYSICAL REVIEW B
    46. Lewis, JP; Glaesemann, KR; Voth, GA; Fritsch, J; Demkov, AA; Ortega, J; Sankey, OF
      Further developments in the local-orbital density-functional-theory tight-binding method - art. no. 195103

      PHYSICAL REVIEW B
    47. Furche, F
      Molecular tests of the random phase approximation to the exchange-correlation energy functional - art. no. 195120

      PHYSICAL REVIEW B
    48. Hult, E; Hyldgaard, P; Rossmeisl, J; Lundqvist, BI
      Density-functional calculation of van der Waals forces for free-electron-like surfaces - art. no. 195414

      PHYSICAL REVIEW B
    49. Sen, P; Ciraci, S; Buldum, A; Batra, IP
      Structure of aluminum atomic chains - art. no. 195420

      PHYSICAL REVIEW B
    50. Shishidou, T; Freeman, AJ; Asahi, R
      Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2 - art. no. 180401

      PHYSICAL REVIEW B
    51. Janotti, A; Wei, SH; Singh, DJ
      First-principles study of the stability of BN and C - art. no. 174107

      PHYSICAL REVIEW B
    52. Balbas, LC; Martins, JL; Soler, JM
      Evaluation of exchange-correlation energy, potential, and stress - art. no. 165110

      PHYSICAL REVIEW B
    53. Gori-Giorgi, P; Perdew, JP
      Short-range correlation in the uniform electron gas: Extended Overhauser model - art. no. 155102

      PHYSICAL REVIEW B
    54. Nagano, T; Tsumuraya, K; Eguchi, H; Singh, DJ
      Electronic structure, bonding nature, and charge transfer in Ba@Si-20 and Si-20 clusters: An ab initio study - art. no. 155403

      PHYSICAL REVIEW B
    55. Stahrenberg, K; Herrmann, T; Wilmers, K; Esser, N; Richter, W; Lee, MJG
      Optical properties of copper and silver in the energy range 2.5-9.0 eV - art. no. 115111

      PHYSICAL REVIEW B
    56. Cancio, AC; Chou, MY; Hood, RQ
      Comparative study of density-functional theories of the exchange-correlation hole and energy in silicon - art. no. 115112

      PHYSICAL REVIEW B
    57. Kruger, P
      Magnetic structure of fcc Fe on Cu(111) - art. no. 094404

      PHYSICAL REVIEW B
    58. Continenza, A; Picozzi, S; Geng, WT; Freeman, AJ
      Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides - art. no. 085204

      PHYSICAL REVIEW B
    59. Alfe, D; Price, GD; Gillan, MJ
      Thermodynamics of hexagonal-close-packed iron under Earth's core conditions - art. no. 045123

      PHYSICAL REVIEW B
    60. Ohtake, A; Nakamura, J; Komura, T; Hanada, T; Yao, T; Kuramochi, H; Ozeki, M
      Surface structures of GaAs{111}A,B-(2X2) - art. no. 045318

      PHYSICAL REVIEW B
    61. Dudiy, SV; Lundqvist, BI
      First-principles density-functional study of metal-carbonitride interface adhesion: Co/TiC(001) and Co/TiN(001) - art. no. 045403

      PHYSICAL REVIEW B
    62. Li, L; Wang, Y
      Thermodynamic properties of the actinide metals Th and U: A first-principles study - art. no. 245108

      PHYSICAL REVIEW B
    63. Vogt, T; Schneider, G; Hriljac, JA; Yang, G; Abell, JS
      Compressibility and electronic structure of MgB2 up to 8 GPa - art. no. 220505

      PHYSICAL REVIEW B
    64. Alchagirov, AB; Perdew, JP; Boettger, JC; Albers, RC; Fiolhais, C
      Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model - art. no. 224115

      PHYSICAL REVIEW B
    65. Winkler, B; Pickard, CJ; Segall, MD; Milman, V
      Density-functional study of charge disordering in Cs2Au(I)Au(III)Cl-6 under pressure - art. no. 214103

      PHYSICAL REVIEW B
    66. Deb, A; Hiraoka, N; Itou, M; Sakurai, Y; Onodera, M; Sakai, N
      Spin-dependent electron momentum density in the Ni2MnSn Heusler alloy - art. no. 205115

      PHYSICAL REVIEW B
    67. Nakamura, J; Watanabe, S; Aono, M
      Anisotropic electronic structure of the Si(111)-(4x1)In surface - art. no.193307

      PHYSICAL REVIEW B
    68. Robles, R; Izquierdo, J; Vega, A; Balbas, LC
      All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA - art. no. 172406

      PHYSICAL REVIEW B
    69. Popovic, ZV; Ivanov, VA; Konstantinovic, MJ; Cantarero, A; Martinez-Pastor, J; Olguin, D; Alonso, MI; Garriga, M; Khuong, OP; Vietkin, A; Moshchalkov, VV
      Optical studies of gap, hopping energies, and the Anderson-Hubbard parameter in the zigzag-chain compound SrCuO2 - art. no. 165105

      PHYSICAL REVIEW B
    70. Ramos, LE; Teles, LK; Scolfaro, LMR; Castineira, JLP; Rosa, AL; Leite, JR
      Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds - art. no. 165210

      PHYSICAL REVIEW B
    71. Gavrilenko, VI; Wu, RQ; Downer, MC; Ekerdt, JG; Lim, D; Parkinson, P
      Optical second-harmonic spectra of Si(001) with H and Ge adatoms: First-principles theory and experiment - art. no. 165325

      PHYSICAL REVIEW B
    72. Doll, K; Harrison, NM
      Theoretical study of chlorine adsorption on the Ag(111) surface - art. no.165410

      PHYSICAL REVIEW B
    73. Stampfl, C; Mannstadt, W; Asahi, R; Freeman, AJ
      Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations - art. no. 155106

      PHYSICAL REVIEW B
    74. Leung, K
      First-principles study of Ca2+ and Mn2+ substituents in KTaO3 - art. no. 134415

      PHYSICAL REVIEW B
    75. Haussermann, U; Viklund, P; Bostrom, M; Norrestam, R; Simak, SI
      Bonding and physical properties of Hume-Rothery compounds with the PtHg4 structure - art. no. 125118

      PHYSICAL REVIEW B
    76. Rushton, PP; Clark, SJ; Tozer, DJ
      Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional - art. no. 115206

      PHYSICAL REVIEW B
    77. Magyari-Kope, B; Vitos, L; Kollar, J
      Ab initio study of structural and thermal properties of ScAlO3 perovskite - art. no. 104111

      PHYSICAL REVIEW B
    78. Niehaus, TA; Suhai, S; Della Sala, F; Lugli, P; Elstner, M; Seifert, G; Frauenheim, T
      Tight-binding approach to time-dependent density-functional response theory - art. no. 085108

      PHYSICAL REVIEW B
    79. Hamann, DR
      Comparison of global and local adaptive coordinates for density-functionalcalculations - art. no. 075107

      PHYSICAL REVIEW B
    80. Deb, A; Itou, M; Sakurai, Y; Hiraoka, N; Sakai, N
      Magnetic Compton scattering study of the Co2FeGa Heusler alloy: Experimentand theory - art. no. 064409

      PHYSICAL REVIEW B
    81. Friak, M; Sob, M; Vitek, V
      Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers - art. no. 052405

      PHYSICAL REVIEW B
    82. Pitarke, JM; Eguiluz, AG
      Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations - art. no. 045116

      PHYSICAL REVIEW B
    83. Titov, AN; Kuranov, AV; Pleschev, VG; Yarmoshenko, YM; Yablonskikh, MV; Postnikov, AV; Plogmann, S; Neumann, M; Ezhov, AV; Kurmaev, EZ
      Electronic structure of CoxTiSe2 and Cr(x)TiSe2 - art. no. 035106

      PHYSICAL REVIEW B
    84. Winkler, B; Hytha, M; Warren, MC; Milman, V; Gale, JD; Schreuer, J
      Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite,sillimanite and kyanite

      ZEITSCHRIFT FUR KRISTALLOGRAPHIE
    85. Xu, Y; Mavrikakis, M
      Adsorption and dissociation of O-2 on Cu(111): thermochemistry, reaction barrier and the effect of strain

      SURFACE SCIENCE
    86. Lundqvist, BI; Bogicevic, A; Carling, K; Dudiy, SV; Gao, S; Hartford, J; Hyldgaard, P; Jacobson, N; Langreth, DC; Lorente, N; Ovesson, S; Razaznejad, B; Ruberto, C; Rydberg, H; Schroder, E; Simak, SI; Wahnstrom, G; Yourdshahyan, Y
      Density-functional bridge between surfaces and interfaces

      SURFACE SCIENCE
    87. Jacob, T; Geschke, D; Fritzsche, S; Sepp, WD; Fricke, B; Anton, J; Varga, S
      Adsorption on surfaces simulated by an embedded cluster approach within the relativistic density functional theory

      SURFACE SCIENCE
    88. Nakamura, J; Kobayashi, N; Watanabe, S; Aono, M
      Structural stability and electronic states of gold nanowires

      SURFACE SCIENCE
    89. Chermette, H; Rogemond, F; El Beqqali, O; Paul, JF; Donnet, C; Martin, JM; Le Mogne, T
      Lubricating properties of molybdenum disulphur: a density functional theory study

      SURFACE SCIENCE
    90. Mittendorfer, F; Hafner, J
      Density-functional study of the adsorption of benzene on the (111), (100) and (110) surfaces of nickel

      SURFACE SCIENCE
    91. Yourdshahyan, Y; Razaznejad, B; Lundqvist, BI
      Adiabatic potential-energy surface of O-2/Al(111): rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction

      SOLID STATE COMMUNICATIONS
    92. Punkkinen, MPJ; Kokko, K; Vayrynen, IJ
      The electronic structure of K2NiF4 and K2CoF4: beyond LSDA

      SOLID STATE COMMUNICATIONS
    93. Baroni, S; de Gironcoli, S; Dal Corso, A; Giannozzi, P
      Phonons and related crystal properties from density-functional perturbation theory

      REVIEWS OF MODERN PHYSICS
    94. Auckland, GJ
      High-pressure phases of group IV and III-V semiconductors

      REPORTS ON PROGRESS IN PHYSICS
    95. Kusakabe, K
      A rigorous extension of the Kohn-Sham equation for strongly correlated electron systems

      JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
    96. Hirai, K
      Spin-density-wave order and interlayer magnetic coupling in Fe/Cr superlattices

      JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
    97. Nekovee, M; Foulkes, WMC; Needs, RJ
      Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas - art. no. 036401

      PHYSICAL REVIEW LETTERS
    98. An, JM; Pickett, WE
      Superconductivity of MgB2: Covalent bonds driven metallic

      PHYSICAL REVIEW LETTERS
    99. Handy, NC; Cohen, AJ
      Left-right correlation energy

      MOLECULAR PHYSICS
    100. Grafenstein, J; Cremer, D
      On the diagnostic value of (S)over-cap(2) in Kohn-Sham density functional theory

      MOLECULAR PHYSICS


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Documento generato il 29/05/20 alle ore 19:30:08