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La ricerca find articoli where soggetti phrase all words 'atomistic simulation' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 150 riferimenti
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    1. Grigoras, S; Gusev, AA; Santos, S; Suter, UW
      Evaluation of the elastic constants of nanoparticles from atomistic simulations

      POLYMER
    2. Parker, SC; de Leeuw, NH; Bourova, E; Cooke, DJ
      Application of lattice dynamics and molecular dynamics techniques to minerals and their surfaces

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Clancy, TC; Jang, JH; Dhinojwala, A; Mattice, WL
      Orientation of phenyl rings and methylene bisectors at the free surface ofatactic polystyrene

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Wright, K; Cygan, RT; Slater, B
      Structure of the (10(1)over-bar4) surfaces of calcite, dolomite and magnesite under wet and dry conditions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. de Leeuw, NH; Parker, SC
      Surface-water interactions in the dolomite problem

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Frank, S; Divinski, SV; Sodervall, U; Herzig, C
      Ni tracer diffusion in the B2-compound NiAl: Influence of temperature and composition

      ACTA MATERIALIA
    7. Slater, B; Titiloye, JO; Higgins, FM; Parker, SC
      Atomistic simulation of zeolite surfaces

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    8. Gestoso, P; Brisson, J
      Effect of hydrogen bonds on the amorphous phase of a polymer as determinedby atomistic molecular modelling

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    9. Ochs, T; Kostlmeier, S; Elsasser, C
      Microscopic structure and bonding at the Pd/SrTiO3 (001) interface - An ab-initio local-density-functional study

      INTEGRATED FERROELECTRICS
    10. Nadeem, M; Akhtart, MJ; Shaheen, R; Haque, MN; Khan, AY
      Interatomic potentials for some binary oxides

      JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
    11. Read, MSD; Islam, MS; Watson, GW; Hancock, FE
      Surface structures and defect properties of pure and doped La2NiO4

      JOURNAL OF MATERIALS CHEMISTRY
    12. Gao, LZ; Au, CT
      A study on the decomposition of N2O over YBa2Cu3O7

      APPLIED CATALYSIS B-ENVIRONMENTAL
    13. Koizumi, H; Kirchner, HOK; Suzuki, T
      Emission of elastic waves from a dislocation in a 2-D discrete lattice

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    14. Lugscheider, E; von Hayn, G
      Atomistic simulation of surface evolution during PVD coating processes

      SURFACE & COATINGS TECHNOLOGY
    15. Islam, MS; Davies, RA; Fisher, CAJ; Chadwick, A
      Defects and protons in the CaZrO3 perovskite and Ba2In2O5 brownmillerite: computer modelling and EXAFS studies

      SOLID STATE IONICS
    16. Pirzada, M; Grimes, RW; Minervini, L; Maguire, JF; Sickafus, KE
      Oxygen migration in A(2)B(2)O(7) pyrochlores

      SOLID STATE IONICS
    17. Pirovano, C; Islam, MS; Vannier, RN; Nowogrocki, G; Mairesse, G
      Modelling the crystal structures of Aurivillius phases

      SOLID STATE IONICS
    18. Lu, G; Kioussis, N
      Interaction of vacancies with a grain boundary in aluminum: A first-principles study - art. no. 024101

      PHYSICAL REVIEW B
    19. Ballo, P; Kioussis, N; Lu, G
      Grain boundary sliding and migration: Effect of temperature and vacancies - art. no. 024104

      PHYSICAL REVIEW B
    20. 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
    21. Harding, JH; Harris, DJ
      Simulation of grain-boundary diffusion in ceramics by kinetic Monte Carlo - art. no. 094102

      PHYSICAL REVIEW B
    22. Woodward, C; Asta, M; Kresse, G; Hafner, J
      Density of constitutional and thermal point defects in L1(2) Al3Sc - art. no. 094103

      PHYSICAL REVIEW B
    23. Sayle, DC; Watson, GW
      Structural exploration of thin-film oxide interfaces via 'simulated amorphisation and recrystallisation'

      SURFACE SCIENCE
    24. Chang, J; Han, J; Yang, L; Jaffe, RL; Yoon, DY
      Structure and properties of polymethylene melt surfaces from molecular dynamics simulations

      JOURNAL OF CHEMICAL PHYSICS
    25. Zervopoulou, E; Mavrantzas, VG; Theodorou, DN
      A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene

      JOURNAL OF CHEMICAL PHYSICS
    26. Mecke, M; Fischer, J; Winkelmann, J
      Molecular dynamics simulation of the liquid-vapor interface of dipolar fluids under different electrostatic boundary conditions

      JOURNAL OF CHEMICAL PHYSICS
    27. Golubov, SI; Liu, XL; Huang, HC; Woo, CH
      GFCUBHEX: Program to calculate elastic Green's functions and displacement fields for applications in atomistic simulations of defects in cubic and HCP crystals

      COMPUTER PHYSICS COMMUNICATIONS
    28. Walch, SP; Ramalingam, S; Sriraman, S; Aydil, ES; Maroudas, D
      Mechanisms and energetics of SiH3 adsorption on the pristine Si(001)-(2 x 1) surface

      CHEMICAL PHYSICS LETTERS
    29. Sano, N; Tomizawa, M
      Random dopant model for three-dimensional drift-diffusion simulations in metal-oxide-semiconductor field-effect-transistors

      APPLIED PHYSICS LETTERS
    30. Fang, CM; de With, G; Parker, SC
      Computer simulation of dissociative adsorption of water on the surfaces ofspinel MgAl2O4

      JOURNAL OF THE AMERICAN CERAMIC SOCIETY
    31. Cook, MJ; Wilson, MR
      The first thousand-molecule simulation of a mesogen at the fully atomisticlevel

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    32. de Leeuw, NH; Parker, SC; Sithole, HM; Ngoepe, PE
      Modeling the surface structure and reactivity of pyrite: Introducing a potential model for FeS2

      JOURNAL OF PHYSICAL CHEMISTRY B
    33. Sayle, DC; Watson, GW
      Dislocations, lattice slip, defects and rotated domains: The effect of a lattice misfit on supported thin-film metal oxides

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    34. Warne, MR; Allan, NL; Cosgrove, T
      Computer simulation of water molecules at kaolinite and silica surfaces

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    35. Jones, F; Rohl, AL; Farrow, JB; van Bronswijk, W
      Molecular modeling of water adsorption on hematite

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    36. Farkas, D
      Bulk and intergranular fracture behaviour of NiAl

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    37. Mishin, Y; Herzig, C
      Diffusion in the Ti-Al system

      ACTA MATERIALIA
    38. Wen, M; Ngan, AHW
      Atomistic simulation of kink-pairs of screw dislocations in body-centred cubic iron

      ACTA MATERIALIA
    39. Korzhavyi, PA; Ruban, AV; Lozovoi, AY; Vekilov, YK; Abrikosov, IA; Johansson, B
      Constitutional and thermal point defects in B2 NiAl

      PHYSICAL REVIEW B
    40. Kaisermayr, M; Combet, J; Ipser, H; Schicketanz, H; Sepiol, B; Vogl, G
      Nickel diffusion in B2-NiGa studied with quasielastic neutron scattering

      PHYSICAL REVIEW B
    41. Mavrantzas, VG; Theodorou, DN
      Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    42. Ahmed, S; Ludovice, PJ; Kohl, P
      Microstructure of 2,3 erythro di-isotactic polynorbornene from atomistic simulation

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    43. Vao-soongnern, V; Doruker, P; Mattice, WL
      Simulation of an amorphous polyethylene nanofiber on a high coordination lattice

      MACROMOLECULAR THEORY AND SIMULATIONS
    44. Divinski, S; Herzig, C
      On the six-jump cycle mechanism of self-diffusion in NiAl

      INTERMETALLICS
    45. Kuriyavar, SI; Vetrivel, R; Hegde, SG; Ramaswamy, AV; Chakrabarty, D; Mahapatra, S
      Insights into the formation of hydroxyl ions in calcium carbonate: temperature dependent FTIR and molecular modelling studies

      JOURNAL OF MATERIALS CHEMISTRY
    46. Sayle, DC; Catlow, CRA; Harding, JH; Healy, MJF; Maicaneanu, SA; Parker, SC; Slater, B; Watson, GW
      Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces

      JOURNAL OF MATERIALS CHEMISTRY
    47. Islam, MS
      Ionic transport in ABO(3) perovskite oxides: a computer modelling tour

      JOURNAL OF MATERIALS CHEMISTRY
    48. Read, MSD; Islam, MS; Watson, GW; King, F; Hancock, FE
      Defect chemistry and surface properties of LaCoO3

      JOURNAL OF MATERIALS CHEMISTRY
    49. Donnerberg, H; Birkholz, A
      Ab initio study of oxygen vacancies in BaTiO3

      JOURNAL OF PHYSICS-CONDENSED MATTER
    50. Bere, A; Chen, J; Hairie, A; Nouet, G; Paumier, E
      Determination of the high c/a ratio of hexagonal metals with a semi-empirical tight-binding method

      COMPUTATIONAL MATERIALS SCIENCE
    51. Corish, J; Morton-Blake, DA
      A molecular dynamics investigation of chain conformational changes in compressed bilayers

      MOLECULAR SIMULATION
    52. Asenov, A; Kaya, S; Davies, JH; Saini, S
      Oxide thickness variation induced threshold voltage fluctuations in decanano MOSFETs: a 3D density gradient simulation study

      SUPERLATTICES AND MICROSTRUCTURES
    53. Asenov, A; Balasubramaniam, R; Brown, AR; Davies, JH
      Effect of single-electron interface trapping in decanano MOSFETs: A 3D atomistic simulation study

      SUPERLATTICES AND MICROSTRUCTURES
    54. Pokrovsky, OS; Mielczarski, JA; Barres, O; Schott, J
      Surface speciation models of calcite and dolomite/aqueous solution interfaces and their spectroscopic evaluation

      LANGMUIR
    55. Borstel, G; Kotomin, EA; Eglitis, RI; Heifets, E
      Computer modeling of point defects, impurity self-ordering effects and surfaces in advanced perovskite ferroelectrics

      ACTA PHYSICA POLONICA A
    56. Zhakhovskii, VV; Zybin, SV; Nishihara, K; Anisimov, SI
      Orientation dependence of shock structure with melting in L-J crystal frommolecular dynamics

      PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT
    57. Rudd, RE; Broughton, JQ
      Concurrent coupling of length scales in solid state systems

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    58. de Leeuw, NH; Parker, SC; Catlow, CRA; Price, GD
      Modelling the effect of water on the surface structure and stability of forsterite

      PHYSICS AND CHEMISTRY OF MINERALS
    59. Busker, G; van Huis, MA; Grimes, RW; van Veen, A
      Predicted vacancy cluster structures in MgO and their interaction with helium

      NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
    60. Davies, RA; Islam, MS; Chadwick, AV; Rush, GE
      Cation dopant sites in the CaZrO3 proton conductor: a combined EXAFS and computer simulation study

      SOLID STATE IONICS
    61. Zacate, MO; Minervini, L; Bradfield, DJ; Grimes, RW; Sickafus, KE
      Defect cluster formation in M2O3-doped cubic ZrO2

      SOLID STATE IONICS
    62. Heifets, E; Kotomin, EA
      Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations

      THIN SOLID FILMS
    63. Heifets, E; Kotomin, EA; Maier, J
      Semi-empirical simulations of surface relaxation for perovskite titanates

      SURFACE SCIENCE
    64. Sriraman, S; Ramalingam, S; Aydil, ES; Maroudas, D
      Abstraction of hydrogen by SiH radicals from hydrogenated amorphous silicon surfaces

      SURFACE SCIENCE
    65. de Leeuw, NH; Purton, JA; Parker, SC; Watson, GW; Kresse, G
      Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces

      SURFACE SCIENCE
    66. Bharadwaj, RK; Berry, RJ; Farmer, BL
      Molecular dynamics simulation study of norbornene-POSS polymers

      POLYMER
    67. Iatsevitch, S; Forstmann, F
      Structure of fluid interfaces: an integral equation study

      MOLECULAR PHYSICS
    68. de Leeuw, NH; Parker, SC
      Modeling absorption and segregation of magnesium and cadmium ions to calcite surfaces: Introducing MgCO3 and CdCO3 potential models

      JOURNAL OF CHEMICAL PHYSICS
    69. Gao, LZ; Au, CT
      CO2 hydrogenation to methanol on a YBa2Cu3O7 catalyst

      JOURNAL OF CATALYSIS
    70. Steele, HM; Wright, K; Nygren, MA; Hillier, IH
      Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study

      GEOCHIMICA ET COSMOCHIMICA ACTA
    71. Walch, SP; Ramalingam, S; Aydil, ES; Maroudas, D
      Mechanism and energetics of dissociative adsorption of SiH3 on the hydrogen-terminated Si(001)-(2 x 1) surface

      CHEMICAL PHYSICS LETTERS
    72. de Leeuw, NH; Parker, SC; Catlow, CRA; Price, GD
      Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces

      AMERICAN MINERALOGIST
    73. Read, MSD; Islam, MS; King, F; Hancock, FE
      Defect chemistry of La2Ni1-xMxO4 (M = Mn, Fe, Co, Cu): Relevance to catalytic behavior

      JOURNAL OF PHYSICAL CHEMISTRY B
    74. de Leeuw, NH; Higgins, FM; Parker, SC
      Modeling the surface structure and stability of alpha-quartz

      JOURNAL OF PHYSICAL CHEMISTRY B
    75. Murphy, DM; Farley, RD; Purnell, IJ; Rowlands, CC; Yacob, AR; Paganini, MC; Giamello, E
      Surface defect sites formed on partially and fully dehydrated MgO: An EPR/ENDOR study

      JOURNAL OF PHYSICAL CHEMISTRY B
    76. Catlow; Pettersson; Egdell; Joyner; Shluger; Hermann; Gautier-Soyer; Weiss; Kirschner; Madey; Thornton; Iwasawa; Campbell; Freund; Parker; Willock; Jacobs; Noguera; Taylor; Flavell; Kantorovich; Kawai; Vanderbilt; Castell; Cora; Harrison; Finnis; Jennison; Schindler; Lindsay; Hayden; Diebold
      General discussion

      Faraday discussions
    77. Schaible, D; Hirscher, M; Kronmuller, H
      Divacancy reorientation in Al-rich B2 NiAl compounds

      INTERMETALLICS
    78. Nguyen-Manh, D; Pettifor, DG
      Electronic structure, phase stability and elastic moduli of AB transition metal aluminides

      INTERMETALLICS
    79. Paidar, V; Wang, LG; Sob, M; Vitek, V
      A study of the applicability of many-body central force potentials in NiAland TiAl

      MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
    80. von Sydow, B; Hartford, J; Wahnstrom, G
      Atomistic simulations and Peierls-Nabarro analysis of the Shockley partialdislocations in palladium

      COMPUTATIONAL MATERIALS SCIENCE
    81. Fisher, CAJ; Matsubara, H
      Molecular dynamics investigations of grain boundary phenomena in cubic zirconia

      COMPUTATIONAL MATERIALS SCIENCE
    82. de Leeuw, NH; Parker, SC
      Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution

      RESEARCH ON CHEMICAL INTERMEDIATES
    83. Mishin, Y; Herzig, C
      Grain boundary diffusion: recent progress and future research

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    84. Gumbsch, P
      Atomistic modelling of diffusion-controlled interfacial decohesion

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    85. Kogachi, M
      Point defect behavior in the B2-type intermetallic compounds

      HIGH TEMPERATURE MATERIALS AND PROCESSES
    86. Norenberg, H; Harding, JH
      Formation of highly ordered Ca-overlayers on TiO2(110) surfaces studied byscanning tunneling microscopy and atomistic simulation

      APPLIED SURFACE SCIENCE
    87. Zhou, SJ; Preston, DL
      Short-range dislocation interactions

      PHYSICA D
    88. Davies, RA; Islam, MS; Gale, JD
      Dopant and proton incorporation in perovskite-type zirconates

      SOLID STATE IONICS
    89. Ruiz-Trejo, E; Islam, MS; Kilner, JA
      Atomistic simulation of defects and ion migration in LaYO3

      SOLID STATE IONICS
    90. Glockner, R; Islam, MS; Norby, T
      Protons and other defects in BaCeO3: a computational study

      SOLID STATE IONICS
    91. Fisher, CAJ; Islam, MS
      Defect, protons and conductivity in brownmillerite-structured Ba2In2O5

      SOLID STATE IONICS
    92. Minervini, L; Zacate, MO; Grimes, RW
      Defect cluster formation in M2O3-doped CeO2

      SOLID STATE IONICS
    93. Harding, JH; Harris, DJ; Parker, SC
      Computer simulation of general grain boundaries in rocksalt oxides

      PHYSICAL REVIEW B-CONDENSED MATTER
    94. Taylor, MB; Sims, CE; Barrera, GD; Allan, NL; Mackrodt, WC
      Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures

      PHYSICAL REVIEW B-CONDENSED MATTER
    95. Gordeijev, J; Hirva, P
      Theoretical studies on the interaction of oleoyl sarcosine with the surface of apatite

      SURFACE SCIENCE
    96. Harding, JH; Harris, DJ; Parker, SC
      Atomistic simulation of steps on the MgO(100) surface

      SURFACE SCIENCE
    97. Patnaik, SS; Pachter, R
      Anchoring characteristics and interfacial interactions in a polymer dispersed liquid crystal: a molecular dynamics study

      POLYMER
    98. Zhang, X; Lu, WH; Ong, CK
      Similarity of structural changes in HgBa2CuO4+delta induced by extra oxygen and by high pressure

      JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
    99. Mecke, M; Winkelmann, J; Fischer, J
      Molecular dynamics simulation of the liquid-vapor interface: Binary mixtures of Lennard-Jones fluids

      JOURNAL OF CHEMICAL PHYSICS
    100. de Leeuw, NH; Parker, SC
      Effect of chemisorption and physisorption of water on the surface structure and stability of alpha-alumina

      JOURNAL OF THE AMERICAN CERAMIC SOCIETY


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Documento generato il 10/08/20 alle ore 18:53:27