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La ricerca find articoli where soggetti phrase all words 'INTERATOMIC POTENTIALS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 309 riferimenti
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    1. Ayala, R; Marcos, ES; Diaz-Moreno, S; Sole, VA; Munoz-Paez, A
      Geometry and hydration structure of Pt(II) square planar complexes [Pt(H2O)(4)](2+) and [PtCl4](2-) as studied by X-ray absorption spectroscopies andquantum-mechanical computations

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Mao, DM; Hu, XK; Shi, YJ; Lipson, RH
      Evidence of orbital mixing for KrXe and ArXe excited states in the vacuum ultraviolet

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Czuchaj, E; Krosnicki, M; Stoll, H
      Quasirelativistic valence ab initio calculation of the potential-energy curves for Cd-rare gas atom pairs

      THEORETICAL CHEMISTRY ACCOUNTS
    4. Hoffmann, PM; Oral, A; Grimble, RA; Ozer, HO; Jeffery, S; Pethica, JB
      Direct measurement of interatomic force gradients using an ultra-low-amplitude atomic force microscope

      PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
    5. Arita, M; Suzuki, N; Nishida, I
      Morphological study of Cr smoke particles with A15 structure

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    6. Rao, SI; Woodward, C
      Atomistic simulations of (a/2)< 111 > screw dislocations in bcc Mo using amodified generalized pseudopotential theory potential

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    7. Yang, LH; Soderlind, P; Moriarty, JA
      Accurate atomistic simulation of (a/2) < 111 > screw dislocations and other defects in bcc tantalum

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    8. Jackson, RA
      Computer modelling of molecular ionic materials

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    9. Ojo, SA; Whitmore, L; Slater, B; Catlow, CRA
      Understanding nucleation and growth using computer simulation

      SOLID STATE SCIENCES
    10. Miyano, T; Munetoh, S; Moriguchi, K; Shintani, A
      Dynamical instability of the motion of atoms in a silicon crystal - art. no. 016202

      PHYSICAL REVIEW E
    11. Osetsky, YN
      Atomistic study of diffusional mass transport in metals

      DEFECTS AND DIFFUSION IN METALS III
    12. Jolie, J
      Gamma ray spectroscopy with ultra-high precision

      RADIATION PHYSICS AND CHEMISTRY
    13. Hu, WY; Zhang, BW; Huang, BY; Gao, F; Bacon, DJ
      Analytic modified embedded atom potentials for HCP metals

      JOURNAL OF PHYSICS-CONDENSED MATTER
    14. Fornasini, P
      Study of lattice dynamics via extended x-ray absorption fine structure

      JOURNAL OF PHYSICS-CONDENSED MATTER
    15. Ishimaru, M
      Molecular-dynamics study on atomistic structures of amorphous silicon

      JOURNAL OF PHYSICS-CONDENSED MATTER
    16. Cenian, A; Gabriel, H
      Ballistic energy transfer in dielectric Ar crystals

      JOURNAL OF PHYSICS-CONDENSED MATTER
    17. Chen, NX; Shen, J; Su, XP
      Theoretical study on the phase stability, site preference, and lattice parameters for Gd(Fe,T)(12)

      JOURNAL OF PHYSICS-CONDENSED MATTER
    18. Dorfman, S; Mundim, KC; Fuks, D; Berner, A; Ellis, DE; Van Humbeeck, J
      Atomistic study of interaction zone at copper-carbon interfaces

      MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS
    19. Yang, LH; Soderlind, P; Moriarty, JA
      Atomistic simulation of pressure-dependent screw dislocation properties inbcc tantalum

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    20. Serra, A
      Atomic computer simulation: Large scale calculations of defect properties by empirical potentials

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    21. Chen, NX; Hao, SQ; Yu, W; Shen, J
      Phase stability and site preference of Sm(Fe,T)(12)

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    22. Czuchaj, E; Krosnicki, M; Stoll, H
      Quasirelativistic valence ab initio calculation of the potential energy curves for the Hg-rare gas atom complexes

      CHEMICAL PHYSICS
    23. Misra, A; Nastasi, M
      Intrinsic residual stresses in metal films synthesized by energetic particle deposition

      NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
    24. Mundim, KC; Malbouisson, LAC; Dorfman, S; Fuks, D; Van Humbeeck, J; Liubich, V
      Diffusion properties of tungsten from atomistic simulations with ab initiopotentials

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    25. Munetoh, S; Moriguchi, K; Shintani, A; Nishihara, K; Motooka, T
      Molecular dynamics simulations of solid-phase epitaxy of Si: Defect formation processes - art. no. 193314

      PHYSICAL REVIEW B
    26. Moriguchi, K; Munetoh, S; Shintani, A; Motooka, T
      Empirical potential description of energetics and thermodynamic propertiesin expanded-volume silicon clathrates - art. no. 195409

      PHYSICAL REVIEW B
    27. Yesilleten, D; Arias, TA
      Atomic-level physics of grain boundaries in bcc molybdenum - art. no. 174101

      PHYSICAL REVIEW B
    28. Al-Lehyani, I; Widom, M; Wang, Y; Moghadam, N; Stocks, GM; Moriarty, JA
      Transition-metal interactions in aluminum-rich intermetallics - art. no. 075109

      PHYSICAL REVIEW B
    29. 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
    30. Mihalkcovic, M; Elhor, H; Suck, JB
      Atomic dynamics in Al-rich Al-Co alloys near the composition of the decagonal quasicrystal - art. no. 214301

      PHYSICAL REVIEW B
    31. Panda, BK; Mukherjee, S; Behera, SN
      Orthogonal tight-binding molecular-dynamics simulations of silicon clusters - art. no. 045404

      PHYSICAL REVIEW B
    32. Adams, JB; Hector, LG; Siegel, DJ; Yu, HL; Zhong, J
      Adhesion, lubrication and wear on the atomic scale

      SURFACE AND INTERFACE ANALYSIS
    33. Tassotto, M; Watson, PR
      A correction factor to the screening radius for atomic interactions involving hydrogen and its application in direct recoil spectrometry

      SURFACE SCIENCE
    34. Czuchaj, E; Krosnicki, M; Czub, J
      Theoretical study of the A (3)0(+) <- X (1)0(+) and B (3)1 <- X (1)0(+) transitions in Hg-rare gas van der Waals molecules

      MOLECULAR PHYSICS
    35. Bosenick, A; Dove, MT; Myers, ER; Palin, EJ; Sainz-Diaz, CI; Guiton, BS; Warren, MC; Craig, MS; Redfern, SAT
      Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions

      MINERALOGICAL MAGAZINE
    36. Becquart, CS; Domain, C; van Duysen, JC; Raulot, JM
      The role of Cu in displacement cascades examined by molecular dynamics

      JOURNAL OF NUCLEAR MATERIALS
    37. Malerba, L; Perlado, JM
      Molecular dynamics simulation of irradiation-induced amorphization of cubic silicon carbide

      JOURNAL OF NUCLEAR MATERIALS
    38. Vink, RLC; Barkema, GT; van der Weg, WF; Mousseau, N
      Fitting the Stillinger-Weber potential to amorphous silicon

      JOURNAL OF NON-CRYSTALLINE SOLIDS
    39. Sahara, R; Mizuseki, H; Ohno, K; Kubo, H; Kawazoe, Y
      Lattice Monte Carlo simulation with a renormalized potential in Si

      JOURNAL OF CRYSTAL GROWTH
    40. Partridge, H; Stallcop, JR; Levin, E
      Potential energy curves and transport properties for the interaction of Hewith other ground-state atoms

      JOURNAL OF CHEMICAL PHYSICS
    41. Burns, KL; Bellert, D; Leung, AWK; Breckenridge, WH
      The effects of dispersive C-n/R-n-attraction on M+/Rg bonding (M+ = atomicmetal ion, Rg = rare gas atom)

      JOURNAL OF CHEMICAL PHYSICS
    42. Burns, KL; Bellert, D; Leung, AWK; Breckenridge, WH
      M+/Rg bonding: The effects of M+ permanent quadrupole moments (M+= atomic metal ion; Rg=rare gas atom)

      JOURNAL OF CHEMICAL PHYSICS
    43. Devanathan, R; Weber, WJ; Gao, F
      Atomic scale simulation of defect production in irradiated 3C-SiC

      JOURNAL OF APPLIED PHYSICS
    44. Diaz-Moreno, S; Munoz-Paez, A; Marcos, ES
      X-ray absorption spectroscopy study of the In-solution structure of Ni2+, Co2+, and Ag+ solvates in acetonitrile including multiple scattering contributions

      JOURNAL OF PHYSICAL CHEMISTRY B
    45. Girard, S; Draznieks, CM; Gale, JD; Ferey, G
      A predictive computational study of AlPO4-14: crystal structure and framework stability of the template-free AlPO4-14 from its as-synthesised templated form

      CHEMICAL COMMUNICATIONS
    46. Campbell, GH; Belak, J; Moriarty, JA
      Atomic structure of the Sigma 5 (310)/[001] symmetric tilt grain boundary in tantalum

      SCRIPTA MATERIALIA
    47. Zhu, ZC; Liu, CS
      Molecular dynamics simulation of the structure and diffusion properties ofliquid silicon

      PHYSICAL REVIEW B
    48. Henson, NJ; Hay, PJ; Redondo, A
      Computational studies of cobalt-substituted aluminophosphates

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Koperski, J; Czajkowski, M
      Spectroscopic characterization of the ZnNe van der Waals molecule in the X0(+)(4 S-1(0)) and D1(4 P-1(1)) energy states - art. no. 012505

      PHYSICAL REVIEW A
    50. Jentschel, M; Borner, HG; Lehmann, H; Doll, C
      The GRID technique: Current status and new trends

      JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY
    51. Koch, T; Heinig, KH; Jentschel, M; Borner, HG
      Study of interatomic potentials in ZnS - Crystal-GRID experiments versus ab initio calculations

      JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY
    52. Jolie, J; Stritt, N
      Neutrino induced Doppler broadening

      JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY
    53. Srivastava, P; Baberschke, K
      New opportunities in soft X-ray absorption to characterise the adsorbate bonding

      TOPICS IN CATALYSIS
    54. Shen, J; Wang, Y; Chen, NX; Wu, Y
      Site preference of ternary additions in Ni3Al - Using first-principle interatomic potentials

      PROGRESS IN NATURAL SCIENCE
    55. Feng, SX; Li, BH; Jin, QH; Guo, ZY; Ding, DT
      Empirical calculations of the formation energies of point defects in rutile TiO2

      ACTA PHYSICA SINICA
    56. Lenosky, TJ; Sadigh, B; Alonso, E; Bulatov, VV; de la Rubia, TD; Kim, J; Voter, AF; Kress, JD
      Highly optimized empirical potential model of silicon

      MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
    57. Lee, WT; Dove, MT; Salje, EKH
      Surface relaxations in hydroxyapatite

      JOURNAL OF PHYSICS-CONDENSED MATTER
    58. Czuchaj, E; Krosnicki, M
      CCSD(T) calculation of the ground-state potential energies for the Hg-rare-gas van der Waals molecules

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    59. Nordlund, K; Nord, J; Frantz, J; Keinonen, J
      Strain-induced Kirkendall mixing at semiconductor interfaces

      COMPUTATIONAL MATERIALS SCIENCE
    60. Jaffe, JE; Kurtz, RJ; Gutowski, M
      Comparison of embedded-atom models and first-principles calculations for Al phase equilibrium

      COMPUTATIONAL MATERIALS SCIENCE
    61. Jackson, RA; Mort, KA
      Computer modelling of complex molecular ionic materials

      COMPUTATIONAL MATERIALS SCIENCE
    62. Miyanaga, T; Suzuki, T; Fujikawa, T
      Path-integral approach to Debye-Waller factors in EXAFS, EELS and XPD for cubic and quartic anharmonic potentials

      JOURNAL OF SYNCHROTRON RADIATION
    63. Nagy, LT; Liska, M; Michalkova, A; Casny, M
      Theoretical modeling of (001) alpha-alumina surface

      CERAMICS-SILIKATY
    64. Simonelli, G; Pasianot, R; Savino, EJ
      Self-interstitial configuration in BCC metals. An analysis based on many-body potentials for Fe and Mo

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    65. Rafii-Tabar, H
      Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations

      PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
    66. Scheerschmidt, K; Conrad, D; Kirmse, H; Schneider, R; Neumann, W
      Electron microscope characterization of CdSe/ZnSe quantum dots based on molecular dynamics structure relaxations

      ULTRAMICROSCOPY
    67. Jiang, HT; Costales, A; Blanco, MA; Gu, M; Pandey, R; Gale, JD
      Theoretical study of native and rare-earth defect complexes in beta-PbF2

      PHYSICAL REVIEW B
    68. Jakse, N; Kadiri, Y; Bretonnet, JL
      Structural properties of supercooled liquid silicon by molecular dynamics

      PHYSICAL REVIEW B
    69. Wolska, E; Catlow, CRA; Piszora, P; Woodley, SM
      Structure refinement of quaternary spinel oxides experiments and modelling

      COMPUTERS & CHEMISTRY
    70. Heidinger, LE
      R-matrix propagation study of He scattering from NaC1(001) and its Kr overlayer

      SURFACE SCIENCE
    71. Oganov, AR; Brodholt, JP; Price, GD
      Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite

      PHYSICS OF THE EARTH AND PLANETARY INTERIORS
    72. Woodley, SM; Catlow, CRA; Piszora, P; Stempin, K; Wolska, E
      Computer modeling study of the lithium ion distribution in quaternary Li-Mn-Fe-O spinels

      JOURNAL OF SOLID STATE CHEMISTRY
    73. Hu, WY; Xu, HD; Shu, XL; Yuan, XJ; Gao, BX; Zhang, BW
      Calculation of thermodynamic properties of Mg-RE (RE = Sc, Y, Pr, Nd, Gd, Tb, Dy, Ho or Er) alloys by an analytic modified embedded atom method

      JOURNAL OF PHYSICS D-APPLIED PHYSICS
    74. Devanathan, R; Weber, WJ
      Displacement energy surface in 3C and 6H SiC

      JOURNAL OF NUCLEAR MATERIALS
    75. Osetsky, YN; Bacon, DJ; Serra, A; Singh, BN; Golubov, SI
      Stability and mobility of defect clusters and dislocation loops in metals

      JOURNAL OF NUCLEAR MATERIALS
    76. Nordlund, K; Averback, RS
      Collision cascades in metals and semiconductors: defect creation and interface behavior

      JOURNAL OF NUCLEAR MATERIALS
    77. Perlado, JM; Malerba, L; Sanchez-Rubio, A; de la Rubia, TD
      Analysis of displacement cascades and threshold displacement energies in beta-sic

      JOURNAL OF NUCLEAR MATERIALS
    78. Schaublin, R; Almazouzi, A; Dai, Y; Osetsky, YN; Victoria, M
      Quantitative analysis of CTEM images of small dislocation loops in Al and stacking fault tetrahedra in Cu generated by molecular dynamics simulation

      JOURNAL OF NUCLEAR MATERIALS
    79. Nishihira, K; Munetoh, S; Motooka, T
      Uniaxial strain observed in solid/liquid interface during crystal growth from melted Si: a molecular dynamics study

      JOURNAL OF CRYSTAL GROWTH
    80. Helbing, J; Chergui, M; Haydar, A
      Spectroscopy and energy relaxation processes of Hg-doped solid neon, argon, and xenon

      JOURNAL OF CHEMICAL PHYSICS
    81. Bruch, LW; Graham, AP; Toennies, JP
      The dispersion curves of the three phonon modes of xenon, krypton, and argon monolayers on the Pt(111) surface

      JOURNAL OF CHEMICAL PHYSICS
    82. Evans, CJ; Gerry, MCL
      The microwave spectra and structures of Ar-AgX (X=F,Cl,Br)

      JOURNAL OF CHEMICAL PHYSICS
    83. Nordlund, K; Partyka, P; Averback, RS; Robinson, IK; Ehrhart, P
      Atomistic simulation of diffuse x-ray scattering from defects in solids

      JOURNAL OF APPLIED PHYSICS
    84. Moriguchi, K; Munetoh, S; Abe, M; Yonemura, M; Kamei, K; Shintani, A; Maehara, Y; Omaru, A; Nagamine, M
      Nano-tube-like surface structure in graphite particles and its formation mechanism: A role in anodes of lithium-ion secondary batteries

      JOURNAL OF APPLIED PHYSICS
    85. Cornwell, CF; Wille, LT
      Parallel molecular dynamics simulations for short-ranged many-body potentials

      COMPUTER PHYSICS COMMUNICATIONS
    86. Czuchaj, E; Krosnicki, M
      CCSD(T) calculation of the ground-state potential curves for the Cd-rare gas van der Waals molecules

      CHEMICAL PHYSICS LETTERS
    87. Kubo, M; Oumi, Y; Takaba, H; Chatterjee, A; Miyamoto, A
      Chemical vapor deposition process on the ZSM-5(010) surface as investigated by molecular dynamics

      JOURNAL OF PHYSICAL CHEMISTRY B
    88. Woodley, SM; Battle, PD; Gale, JD; Catlow, CRA
      The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    89. Czajkowski, MA; Koperski, J
      The Cd-2 and Zn-2 van der Waals dimers revisited. Correction for some molecular potential parameters

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    90. Osetsky, YN; Serra, A; Victoria, M; Golubov, SI; Priego, V
      Vacancy loops and stacking-fault tetrahedra in copper - I. Structure and properties studied by pair and many-body potentials

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    91. Lewis, DW; Sastre, G
      Rationalisation of the IR stretching frequencies of Bronsted acid centres in microporous solids

      CHEMICAL COMMUNICATIONS
    92. Mekhrabov, AO; Akdeniz, MV
      Effect of ternary alloying elements addition on atomic ordering characteristics of Fe-Al intermetallics

      ACTA MATERIALIA
    93. Campbell, GH; Belak, J; Moriarty, JA
      Atomic structure of the Sigma 5 (310)/[001] symmetric tilt grain boundary in molybdenum

      ACTA MATERIALIA
    94. Zhou, ZY; Wang, TB; Cheng, ZN
      Molecular dynamics study on local structure of molten silicon

      ACTA PHYSICA SINICA
    95. Herzig, C; Przeorski, T; Mishin, Y
      Self-diffusion in gamma-TiAl: an experimental study and atomistic calculations

      INTERMETALLICS
    96. Chepulskii, RV
      Analytical description of the short-range order in alloys with many-body atomic interactions. II

      JOURNAL OF PHYSICS-CONDENSED MATTER
    97. Belov, AY; Scheerschmidt, K
      Atomic structures of dislocation intersections at (001) low-angle twist and shear boundaries in silicon

      PHILOSOPHICAL MAGAZINE LETTERS
    98. Gumbsch, P
      Atomistic modelling of diffusion-controlled interfacial decohesion

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    99. Hachiya, K; Ito, Y
      First-nearest-neighbour interatomic potentials for light-actinide metals

      PHYSICA B
    100. Ichikawa, H; Sahara, R; Mizuseki, H; Ohno, K; Kawazoe, Y
      Monte Carlo simulation of Cu-Au alloys on FCC lattice with a renormalized potential

      MATERIALS TRANSACTIONS JIM


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Documento generato il 15/08/20 alle ore 16:55:21