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La ricerca find articoli where soggetti phrase all words 'WAVE BASIS-SET' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 272 riferimenti
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    1. Stixrude, L
      First principles theory of mantle and core phases

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

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

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

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. 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
    6. 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
    7. 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
    8. Elliott, SD; Bates, SP
      Energetically accessible reconstructions along interstitial rows on the rutile (110) surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    9. Wolverton, C
      Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and Al-Zn-Mg alloys

      ACTA MATERIALIA
    10. 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
    11. 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
    12. Bagnier, S; Blottiau, P; Clerouin, J
      Local-spin-density-approximation molecular-dynamics simulations of dense deuterium - art. no. 015301

      PHYSICAL REVIEW E
    13. 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
    14. 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
    15. Bechstedt, F; Fissel, A; Furthmuller, J; Grossner, U; Zywietz, A
      Native defects and complexes in SiC

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

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

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

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

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

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

      CONTRIBUTIONS TO PLASMA PHYSICS
    22. 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
    23. Tse, JS; Li, Z; Uehara, K
      Phonon band structures and resonant scattering in Na8Si46 and Cs8Sn44 clathrates

      EUROPHYSICS LETTERS
    24. Wixom, RR; Stringfellow, GB; Modine, NA
      Theory of Sb-induced triple-period ordering in GaInP - art. no. 201322

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

      PHYSICAL REVIEW B
    26. 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
    27. Eichler, A
      Tetragonal Y-doped zirconia: Structure and ion conductivity - art. no. 174103

      PHYSICAL REVIEW B
    28. 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
    29. Myles, CW; Dong, JJ; Sankey, OF
      Structural and electronic properties of tin clathrate materials - art. no.165202

      PHYSICAL REVIEW B
    30. 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
    31. 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
    32. Feibelman, PJ
      Surface-diffusion mechanism versus electric field: Pt/Pt(001) - art. no. 125403

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

      PHYSICAL REVIEW B
    34. 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
    35. 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
    36. Asta, M; Ozolins, V
      Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds - art. no. 094104

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

      PHYSICAL REVIEW B
    38. 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
    39. 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
    40. 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
    41. 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
    42. 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
    43. 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
    44. Heiskanen, M; Torsti, T; Puska, MJ; Nieminen, RM
      Multigrid method for electronic structure calculations - art. no. 245106

      PHYSICAL REVIEW B
    45. 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
    46. 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
    47. 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
    48. 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
    49. 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
    50. 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
    51. Lodziana, Z; Parlinski, K; Hafner, J
      Ab initio studies of high-pressure transformations in GeO2 - art. no. 134106

      PHYSICAL REVIEW B
    52. 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
    53. Wolverton, C; Hass, KC
      Phase stability and structure of spinel-based transition aluminas - art. no. 024102

      PHYSICAL REVIEW B
    54. Kress, JD; Mazevet, S; Collins, LA; Wood, WW
      Density-functional calculation of the Hugoniot of shocked liquid nitrogen - art. no. 024203

      PHYSICAL REVIEW B
    55. Burton, BP; Dupin, N; Fries, SG; Grimvall, G; Guillermet, AF; Miodownik, P; Oates, WA; Vinograd, V
      Using ab initio calculations in the CALPHAD environment

      ZEITSCHRIFT FUR METALLKUNDE
    56. Takeda, S; Suzuki, S; Odaka, H; Hosono, H
      Photocatalytic TiO2 thin film deposited onto glass by DC magnetron sputtering

      THIN SOLID FILMS
    57. Kresse, G; Surnev, S; Ramsey, MG; Netzer, FP
      First-principles calculations for VxOy grown on Pd(111)

      SURFACE SCIENCE
    58. Feibelman, PJ; Michely, T
      Pt-dimer dissociation on Pt(111)

      SURFACE SCIENCE
    59. Oviedo, J; Gillan, MJ
      First-principles study of the interaction of oxygen with the SnO2(110) surface

      SURFACE SCIENCE
    60. Wang, Y; Wang, WN; Fan, KN; Deng, JF
      Structural and electronic properties of silver surfaces: ab initio pseudopotential density functional study

      SURFACE SCIENCE
    61. Meyer, H; Entel, P; Hafner, J
      Physisorption of water on salt surfaces

      SURFACE SCIENCE
    62. Wang, Y; Wang, WN; Fan, KN; Deng, JF
      The first-principle study of the iodine-modified silver surfaces

      SURFACE SCIENCE
    63. Koller, R; Bergermayer, W; Kresse, G; Hebenstreit, ELD; Konvicka, C; Schmid, M; Podloucky, R; Varga, P
      The structure of the oxygen induced (1 x 5) reconstruction of V(100)

      SURFACE SCIENCE
    64. Giordano, L; Pacchioni, G; Bredow, T; Sanz, JF
      Cu, Ag, and Au atoms adsorbed on TiO2(110): cluster and periodic calculations

      SURFACE SCIENCE
    65. Szymanski, MA; Stoneham, AM; Shluger, A
      The different roles of charged and neutral atomic and molecular oxidising species in silicon oxidation from Ab initio calculations

      SOLID-STATE ELECTRONICS
    66. Chan, SP; Chen, G; Gong, XG; Liu, ZF
      Chemisorption of hydrogen molecules on carbon nanotubes under high pressure - art.no. 205502

      PHYSICAL REVIEW LETTERS
    67. Schmidt, PK; Christmann, K; Kreese, G; Hafner, J; Lischka, M; Gross, A
      Coexistence of atomic and molecular chemisorption states: H-2/Pd(210) - art. no. 096103

      PHYSICAL REVIEW LETTERS
    68. Kumar, V; Kawazoe, Y
      Metal-encapsulated fullerenelike and cubic caged clusters of silicon - art. no. 045503

      PHYSICAL REVIEW LETTERS
    69. Bechstedt, F; Stekolnikov, AA; Furthmuller, J; Kackell, P
      Origin of the different reconstructions of diamond, Si, and Ge(111) surfaces - art. no. 016103

      PHYSICAL REVIEW LETTERS
    70. Thayer, GE; Ozolins, V; Schmid, AK; Bartelt, NC; Asta, H; Hoyt, JJ; Chiang, S; Hwang, RQ
      Role of stress in thin film alloy thermodynamics: Competition between alloying and dislocation formation

      PHYSICAL REVIEW LETTERS
    71. Grant, ML; Swartzentruber, BS; Bartelt, NC; Hannon, JB
      Diffusion kinetics in the Pd/Cu(001) surface alloy

      PHYSICAL REVIEW LETTERS
    72. Carbonaro, CM; Fiorentini, V; Bernardini, F
      Proof of the thermodynamical stability of the E ' center in SiO2

      PHYSICAL REVIEW LETTERS
    73. Neaton, JB; Ashcroft, NW
      On the constitution of sodium at higher densities

      PHYSICAL REVIEW LETTERS
    74. Seifert-Lorenz, K; Kresse, G; Hafner, J
      Atomic networks and clustering in liquid Te and K-Te alloys

      JOURNAL OF NON-CRYSTALLINE SOLIDS
    75. Kroll, P
      Structure and reactivity of amorphous silicon nitride investigated with density-functional methods

      JOURNAL OF NON-CRYSTALLINE SOLIDS
    76. Plazanet, M; Fukushima, N; Johnson, MR; Horsewill, AJ; Trommsdorff, HP
      The vibrational spectrum of crystalline benzoic acid: Inelastic neutron scattering and density functional theory calculations

      JOURNAL OF CHEMICAL PHYSICS
    77. Vassilev, P; Hartnig, C; Koper, MTM; Frechard, F; van Santen, RA
      Ab initio molecular dynamics simulation of liquid water and water-vapor interface

      JOURNAL OF CHEMICAL PHYSICS
    78. Guvenc, ZB; Sha, XW; Jackson, B
      Eley-Rideal and hot atom reactions between hydrogen atoms on Ni(100): Electronic structure and quasiclassical studies

      JOURNAL OF CHEMICAL PHYSICS
    79. Markovits, A; Skalli, MK; Minot, C; Pacchioni, G; Lopez, N; Illas, F
      The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100)

      JOURNAL OF CHEMICAL PHYSICS
    80. Riedmuller, B; Ciobica, IM; Papageorgopoulos, DC; Frechard, F; Berenbak, B; Kleyn, AW; van Santen, RA
      CO adsorption on hydrogen saturated Ru(0001)

      JOURNAL OF CHEMICAL PHYSICS
    81. Parlinski, K; Kawazoe, Y; Waseda, Y
      Ab initio studies of phonons in CaTiO3

      JOURNAL OF CHEMICAL PHYSICS
    82. Watson, GW
      The origin of the electron distribution in SnO

      JOURNAL OF CHEMICAL PHYSICS
    83. Lazewski, J; Parlinski, K
      Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations

      JOURNAL OF CHEMICAL PHYSICS
    84. Christensen, A; Carter, EA
      Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

      JOURNAL OF CHEMICAL PHYSICS
    85. D'Arcy-Gall, J; Gall, D; Petrov, I; Desjardins, P; Greene, JE
      Quantitative C lattice site distributions in epitaxial Ge1-yCy/Ge(001) layers

      JOURNAL OF APPLIED PHYSICS
    86. Wright, AF
      Interaction of hydrogen with gallium vacancies in wurtzite GaN

      JOURNAL OF APPLIED PHYSICS
    87. Kawamoto, A; Cho, K; Griffin, P; Dutton, R
      First principles investigation of scaling trends of zirconium silicate interface band offsets

      JOURNAL OF APPLIED PHYSICS
    88. Cockayne, E
      Comparative dielectric response in CaTiO3 and CaAl1/2Nb1/2O3 from first principles

      JOURNAL OF APPLIED PHYSICS
    89. Wright, AF
      Interaction of hydrogen with nitrogen interstitials in wurtzite GaN

      JOURNAL OF APPLIED PHYSICS
    90. Gall, D; Petrov, I; Greene, JE
      Epitaxial Sc1-xTixN(001): Optical and electronic transport properties

      JOURNAL OF APPLIED PHYSICS
    91. Head-Gordon, T; Wooley, JC
      Computational challenges in structural and functional genomics

      IBM SYSTEMS JOURNAL
    92. Shimojo, F; Kalia, RK; Nakano, A; Vashishta, P
      Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms

      COMPUTER PHYSICS COMMUNICATIONS
    93. Waghmare, UV; Kim, H; Park, IJ; Modine, N; Maragakis, P; Kaxiras, E
      HARES: an efficient method for first-principles electronic structure calculations of complex systems

      COMPUTER PHYSICS COMMUNICATIONS
    94. Migas, DB; Miglio, L
      Electronic and optical properties of the (FeOs)Si-2 ternaries

      APPLIED PHYSICS LETTERS
    95. La Via, F; Grimaldi, MG; Migas, DB; Miglio, L
      Defect-induced tetragonalization of the orthorhombic TiSi(2)C49 phase: X-ray diffraction and first principles calculations

      APPLIED PHYSICS LETTERS
    96. Laudon, M; Carlson, NN; Masquelier, MP; Daw, MS; Windl, W
      Multiscale modeling of stress-mediated diffusion in silicon: Ab initio to continuum

      APPLIED PHYSICS LETTERS
    97. La Via, F; Mammoliti, F; Corallo, G; Grimaldi, MG; Migas, DB; Miglio, L
      Formation of the TiSi(2)C40 as an intermediate phase during the reaction of the Si/Ta/Ti system

      APPLIED PHYSICS LETTERS
    98. Kiefer, B; Stixrude, L; Hafner, J; Kresse, G
      Structure and elasticity of wadsleyite at high pressures

      AMERICAN MINERALOGIST
    99. Rozanska, X; van Santen, RA; Hutschka, F; Hafner, J
      A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    100. Yim, WL; Liu, ZF
      Application of ab initio molecular dynamics for a priori elucidation of the mechanism in unimolecular decomposition: The case of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO)

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY


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Documento generato il 30/10/20 alle ore 18:29:07