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La ricerca find articoli where soggetti phrase all words 'TOTAL-ENERGY CALCULATIONS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 718 riferimenti
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    1. Cortright, RD; Dumesic, JA
      Kinetics of heterogeneous catalytic reactions: Analysis of reaction schemes

      ADVANCES IN CATALYSIS, VOL 46
    2. Karki, BB; Stixrude, L; Wentzcovitch, RM
      High-pressure elastic properties of major materials of Earth's mantle fromfirst principles

      REVIEWS OF GEOPHYSICS
    3. Stixrude, L
      First principles theory of mantle and core phases

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    4. Dohmen, R; Pichlmeier, J; Petersen, M; Wagner, F; Scheffler, M
      Parallel FP-LAPW for distributed-memory machines

      COMPUTING IN SCIENCE & ENGINEERING
    5. Hernandez, NC; Sanz, JF
      Molecular dynamics simulations of Pd deposition on the alpha-Al2O3 (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. de Leeuw, NH
      Density functional theory calculations of hydrogen-containing defects in forsterite, periclase, and alpha-quartz

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. Ge, Q; Desai, S; Neurock, M; Kourtakis, K
      CO adsorption on Pt-Ru surface alloys and on the surface of Pt-Ru bulk alloy

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. 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
    9. Lin, X; Ramer, NJ; Rappe, AM; Hass, KC; Schneider, WF; Trout, BL
      Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study

      JOURNAL OF PHYSICAL CHEMISTRY B
    10. King, EM; Clark, SJ; Verdozzi, CF; Ackland, GJ
      Interaction between metallic p orbitals and the pi orbitals of organic molecules: The binding between ethylene and aluminum

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

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Rodriguez, JA; Perez, M; Jirsak, T; Gonzalez, L; Maiti, A; Larese, JZ
      DeNO(x) reactions on MgO(100), ZnxMg1-x(100), Cr(x)Mg1-(x)(100), and Cr2O3(0001): Correlation between electronic and chemical properties of mixed-metal oxides

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Watson, GW; Wells, RPK; Willock, DJ; Hutchings, GJ
      A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P
      Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Chatterjee, A; Hayashi, H; Iwasaki, T
      First principle study to correlate location and activity of ruthenium oxide incorporated in alkali-metal hexatitanates

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Braithwaite, JS; Richard, C; Catlow, A; Harding, JH; Gale, JD
      A theoretical study of lithium intercalation into V6O13 - a combined classical, quantum mechanical approach

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    17. Elliott, SD; Bates, SP
      Energetically accessible reconstructions along interstitial rows on the rutile (110) surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. Benco, L; Demuth, T; Hafner, J; Hutschka, F
      Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites

      MICROPOROUS AND MESOPOROUS MATERIALS
    19. Matar, SF; Mattesini, M
      Ab initio search of carbon nitrides, isoelectronic with diamond, likely tolead to new ultra hard materials

      COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II FASCICULE C-CHIMIE
    20. Chen, Q; Sundman, B
      Calculation of Debye temperature for crystalline structures - A case studyon Ti, Zr, and Hf

      ACTA MATERIALIA
    21. Wolverton, C
      Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and Al-Zn-Mg alloys

      ACTA MATERIALIA
    22. Masuda-Jindo, K
      Tight-binding theory in the computational materials science

      MATERIALS TRANSACTIONS
    23. Bae, YC; Osanai, H; Ohno, K; Sluiter, M; Kawazoe, Y
      All-electron mixed-basis calculation to optimize structures of vanadium clusters

      MATERIALS TRANSACTIONS
    24. Frapper, G
      Polysulfite, a hypothetical allotrope of sulfur dioxide? A molecular and periodic quantum investigation of covalent oligomeric and one-dimensional XO2-based compounds (X = S, Se)

      NEW JOURNAL OF CHEMISTRY
    25. Sorescu, DC; Thompson, DL
      Classical and quantum mechanical studies of crystalline ammonium nitrate

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Mantz, YA; Geiger, FM; Molina, LT; Trout, BL
      First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Sorescu, DC; Boatz, JA; Thompson, DL
      Classical and quantum-mechanical studies of crystalline FOX-7 (1,1-diamino-2,2-dinitroethylene)

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. Bagnier, S; Blottiau, P; Clerouin, J
      Local-spin-density-approximation molecular-dynamics simulations of dense deuterium - art. no. 015301

      PHYSICAL REVIEW E
    29. Fang, CM; Orhan, E; de Wijs, GA; Hintzen, HT; de Groot, RA; Marchand, R; Saillard, JY; de With, G
      The electronic structure of tantalum (oxy)nitrides TaON and Ta3N5

      JOURNAL OF MATERIALS CHEMISTRY
    30. Genser, O; Hafner, J
      First-principles studies of the stability of Zintl ions in alkali-tin alloys: I. Crystalline intermetallic compounds

      JOURNAL OF PHYSICS-CONDENSED MATTER
    31. Kunc, K; Loa, I; Syassen, K; Kremer, RK; Ahn, K
      MgB2 under pressure: phonon calculations, Raman spectroscopy, and optical reflectance

      JOURNAL OF PHYSICS-CONDENSED MATTER
    32. Bechstedt, F; Fissel, A; Furthmuller, J; Grossner, U; Zywietz, A
      Native defects and complexes in SiC

      JOURNAL OF PHYSICS-CONDENSED MATTER
    33. Milman, V; Warren, MC
      Elastic properties of TiB2 and MgB2

      JOURNAL OF PHYSICS-CONDENSED MATTER
    34. Milman, V; Warren, MC
      Elasticity of hexagonal BeO

      JOURNAL OF PHYSICS-CONDENSED MATTER
    35. Chang, CM; Wei, CM; Hafner, J
      Self-diffusion of adatoms on Ni(100) surfaces

      JOURNAL OF PHYSICS-CONDENSED MATTER
    36. 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
    37. Alippi, P; Colombo, L; Ruggerone, P
      Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations

      COMPUTATIONAL MATERIALS SCIENCE
    38. Bernasconi, L; Wilson, M; Madden, PA
      Cation polarizability from first-principles: Sn2+

      COMPUTATIONAL MATERIALS SCIENCE
    39. Caracas, R; Gonze, X
      Ab initio study of incommensurately modulated crystals

      COMPUTATIONAL MATERIALS SCIENCE
    40. Mattesini, M; Matar, SF
      First-principles characterisation of new ternary heterodiamond BC2N phases

      COMPUTATIONAL MATERIALS SCIENCE
    41. Lazewski, J; Parlinski, K
      Dynamical properties of pnictide ZnSnP2 from ab initio calculations

      JOURNAL OF ALLOYS AND COMPOUNDS
    42. Colinet, C; Pasturel, A
      Phase stability and electronic structure in ZrAl3 compound

      JOURNAL OF ALLOYS AND COMPOUNDS
    43. Tobola, J; Pecheur, P
      Theoretical study of structural stability and magnetism in the Pd3Mn antiphase

      JOURNAL OF ALLOYS AND COMPOUNDS
    44. Kress, JD; Mazevet, S; Collins, LA
      Simulations of molecular fluids under extreme conditions

      CONTRIBUTIONS TO PLASMA PHYSICS
    45. Weissker, HC; Furthmuller, J; Bechstedt, F
      First-principles calculation of optical properties: Application to embedded Ge and Si dots

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    46. Chen, ZX; Liu, CG; Chen, Y; Jiang, YS
      Theoretical investigation on BaTiO3 with periodic density functional theory BLYP method

      CHEMICAL PHYSICS
    47. Tse, JS; Li, Z; Uehara, K
      Phonon band structures and resonant scattering in Na8Si46 and Cs8Sn44 clathrates

      EUROPHYSICS LETTERS
    48. Szajek, A
      Electronic structure of uranium digermanide

      CRYSTAL RESEARCH AND TECHNOLOGY
    49. Bernasconi, L; Madden, PA
      Optimally localized Wannier functions within the Vanderbilt ultrasoft pseudo-potential formalism

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    50. Wang, LW
      Mask-function real-space implementations of nonlocal pseudopotentials - art. no. 201107

      PHYSICAL REVIEW B
    51. Wixom, RR; Stringfellow, GB; Modine, NA
      Theory of Sb-induced triple-period ordering in GaInP - art. no. 201322

      PHYSICAL REVIEW B
    52. Colinet, C; Pasturel, A
      Phase stability and electronic structure of the HfAl3 compound - art. no. 205102

      PHYSICAL REVIEW B
    53. 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
    54. Tatsumi, K; Tanaka, I; Inui, H; Tanaka, K; Yamaguchi, M; Adachi, H
      Atomic structures and energetics of LaNi5-H solid solution and hydrides - art. no. 184105

      PHYSICAL REVIEW B
    55. Van der Ven, A; Ceder, G; Asta, M; Tepesch, PD
      First-principles theory of ionic diffusion with nondilute carriers - art. no. 184307

      PHYSICAL REVIEW B
    56. Eichler, A
      Tetragonal Y-doped zirconia: Structure and ion conductivity - art. no. 174103

      PHYSICAL REVIEW B
    57. Gall, D; Stoehr, M; Greene, JE
      Vibrational modes in epitaxial Ti1-xScxN(001) layers: An ab initio calculation and Raman spectroscopy study - art. no. 174302

      PHYSICAL REVIEW B
    58. Myles, CW; Dong, JJ; Sankey, OF
      Structural and electronic properties of tin clathrate materials - art. no.165202

      PHYSICAL REVIEW B
    59. Grossner, U; Furthmuller, J; Bechstedt, F
      Stability, reconstruction, and surface electronic states of group-III atoms on SiC(111) - art. no. 165308

      PHYSICAL REVIEW B
    60. Chacko, S; Deshpande, M; Kanhere, DG
      Structural and electronic properties of aluminum-based binary clusters - art. no. 155409

      PHYSICAL REVIEW B
    61. Haines, J; Leger, JM; Gorelli, F; Klug, DD; Tse, JS; Li, ZQ
      X-ray diffraction and theoretical studies of the high-pressure structures and phase transitions in magnesium fluoride - art. no. 134110

      PHYSICAL REVIEW B
    62. Rignanese, GM; Detraux, F; Gonze, X; Pasquarello, A
      First-principles study of dynamical and dielectric properties of tetragonal zirconia - art. no. 134301

      PHYSICAL REVIEW B
    63. Raczkowski, D; Canning, A; Wang, LW
      Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations - art. no. 121101

      PHYSICAL REVIEW B
    64. Feibelman, PJ
      Surface-diffusion mechanism versus electric field: Pt/Pt(001) - art. no. 125403

      PHYSICAL REVIEW B
    65. Quandt, A; Liu, AY; Boustani, I
      Density-functional calculations for prototype metal-boron nanotubes - art.no. 125422

      PHYSICAL REVIEW B
    66. Kumar, V; Kawazoe, Y
      Hund's rule in metal clusters: Prediction of high magnetic moment state ofAl12Cu from first-principles calculations - art. no. 115405

      PHYSICAL REVIEW B
    67. Eder, M; Terakura, K; Hafner, J
      Initial stages of oxidation of (100) and (110) surfaces of iron caused by water - art. no. 115426

      PHYSICAL REVIEW B
    68. Crocombette, JP; Jollet, F; Nga, LN; Petit, T
      Plane-wave pseudopotential study of point defects in uranium dioxide - art. no. 104107

      PHYSICAL REVIEW B
    69. Asta, M; Ozolins, V
      Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds - art. no. 094104

      PHYSICAL REVIEW B
    70. Spisak, D; Hafner, J
      Adsorbate-induced demagnetization and restructuring of ultrathin magnetic films: CO chemisorbed on gamma-Fe/Cu(100) - art. no. 094418

      PHYSICAL REVIEW B
    71. Bernardini, F; Fiorentini, V
      Nonlinear macroscopic polarization in III-V nitride alloys - art. no. 085207

      PHYSICAL REVIEW B
    72. Theurich, G; Hill, NA
      Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials - art. no. 073106

      PHYSICAL REVIEW B
    73. Alippi, P; Colombo, L; Ruggerone, P; Sieck, A; Seifert, G; Frauenheim, T
      Atomic-scale characterization of boron diffusion in silicon - art. no. 075207

      PHYSICAL REVIEW B
    74. Liu, JB; Li, ZF; Zhang, JX; Liu, BX; Kresse, G; Hafner, J
      Irradiation and interface induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation - art. no. 054102

      PHYSICAL REVIEW B
    75. de Wijs, GA; Selloni, A
      Patterning of Si(001) with halogens: Surface structure as a function of the halogen chemical potential - art. no. 041402

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

      PHYSICAL REVIEW B
    77. Zoroddu, A; Bernardini, F; Ruggerone, P; Fiorentini, V
      First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory - art. no. 045208

      PHYSICAL REVIEW B
    78. 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
    79. Vichare, A; Kanhere, DG; Blundell, SA
      Model dependence of the thermodynamic properties of Na-8 and Na-20 clusters studied with ab initio electronic structure methods - art. no. 045408

      PHYSICAL REVIEW B
    80. Asta, MN; Ozolins, V; Hoyt, JJ; van Schilfgaarde, M
      Ab initio molecular-dynamics study of highly nonideal structural and thermodynamic properties of liquid Ni-Al alloys - art. no. 020201

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

      PHYSICAL REVIEW B
    82. Qiu, LY; White, MA; Li, ZQ; Tse, JS; Ratcliffe, CI; Tulk, CA; Dong, JJ; Sankey, OF
      Thermal and lattice dynamical properties of Na8Si46 clathrate - art. no. 024303

      PHYSICAL REVIEW B
    83. Heiskanen, M; Torsti, T; Puska, MJ; Nieminen, RM
      Multigrid method for electronic structure calculations - art. no. 245106

      PHYSICAL REVIEW B
    84. Kanai, C; Watanabe, K; Takakuwa, Y
      Ab initio calculations on etching of graphite and diamond surfaces by atomic hydrogen - art. no. 235311

      PHYSICAL REVIEW B
    85. Mishin, Y; Mehl, MJ; Papaconstantopoulos, DA; Voter, AF; Kress, JD
      Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations - art. no. 224106

      PHYSICAL REVIEW B
    86. Marianetti, CA; Morgan, D; Ceder, G
      First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions - art. no. 224304

      PHYSICAL REVIEW B
    87. Kirchhoff, F; Mehl, MJ; Papanicolaou, NI; Papaconstantopoulos, DA; Khan, FS
      Dynamical properties of Au from tight-binding molecular-dynamics simulations - art. no. 195101

      PHYSICAL REVIEW B
    88. Ohfuti, M; Sugiyama, Y; Awano, Y; Yokoyama, N
      Electronic structure of Si1-yCy and Si1-x-yGexCy alloys with low C concentrations - art. no. 195202

      PHYSICAL REVIEW B
    89. de Leeuw, NH; Purton, JA
      Density-functional theory calculations of the interaction of protons and water with low-coordinated surface sites of calcium oxide - art. no. 195417

      PHYSICAL REVIEW B
    90. Collins, LA; Bickham, SR; Kress, JD; Mazevet, S; Lenosky, TJ; Troullier, NJ; Windl, W
      Dynamical and optical properties of warm dense hydrogen - art. no. 184110

      PHYSICAL REVIEW B
    91. Cheng, C; Huang, WH; Li, HJ
      Thermodynamics of uniaxial phase transition: Ab initio study of the diamond-to-beta-tin transition in Si and Ge - art. no. 153202

      PHYSICAL REVIEW B
    92. Tada, K; Furuya, S; Watanabe, K
      Ab initio study of hydrogen adsorption to single-walled carbon nanotubes -art. no. 155405

      PHYSICAL REVIEW B
    93. de Dompablo, MEAY; Marianetti, C; Van der Ven, A; Ceder, G
      Jahn-Teller mediated ordering in layered LixMO2 compounds - art. no. 144107

      PHYSICAL REVIEW B
    94. Liu, JB; Li, ZC; Liu, BX; Kresse, G; Hafner, J
      Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment - art. no. 132204

      PHYSICAL REVIEW B
    95. Lodziana, Z; Parlinski, K; Hafner, J
      Ab initio studies of high-pressure transformations in GeO2 - art. no. 134106

      PHYSICAL REVIEW B
    96. Adolph, B; Furthmuller, J; Bechstedt, F
      Optical properties of semiconductors using projector-augmented waves - art. no. 125108

      PHYSICAL REVIEW B
    97. Detraux, F; Gonze, X
      Photoelasticity of alpha-quartz from first principles - art. no. 115118

      PHYSICAL REVIEW B
    98. Rignanese, GM; Gonze, X; Pasquarello, A
      First-principles study of structural, electronic, dynamical, and dielectric properties of zircon - art. no. 104305

      PHYSICAL REVIEW B
    99. Spisak, D; Lorenz, R; Hafner, J
      Structure and magnetism in thin films and multilayers of hexagonal ruthenium and iron - art. no. 094424

      PHYSICAL REVIEW B
    100. Butler, WH; Zhang, XG; Schulthess, TC; MacLaren, JM
      Spin-dependent tunneling conductance of Fe vertical bar MgO vertical bar Fe sandwiches - art. no. 054416

      PHYSICAL REVIEW B


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Documento generato il 24/10/20 alle ore 17:40:45