Computational materials science
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Table of contents
- 105
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PrefaceDreyssé, H. et al. | 2000
- 107
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Properties of composite BxCyNz nanotubes and related heterojunctionsBlase, X. et al. | 2000
- 115
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Concentration fluctuations on intermediate range distances in liquid GeSe2: the critical role of ionicityMassobrio, C. et al. | 2000
- 122
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DMol3 DFT studies: from molecules and molecular environments to surfaces and solidsDelley, B. et al. | 2000
- 127
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Atomic structure and vibrational properties of icosahedral a-boron and B4C boron carbideVast, N. et al. | 2000
- 133
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Dissociation pathways of oxygen on copper (110) surface: a first principles studyLiem, S.Y. et al. | 2000
- 141
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Structure and properties of aluminosilicate garnets and katoite: an ab initio studyNobes, R.H. et al. | 2000
- 146
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Taming the ground-state and optical properties of transition metal oxidesBengone, O. et al. | 2000
- 151
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Electronic properties of Cu-Zn-Al alloysCrisan, V. et al. | 2000
- 156
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Stability of fcc (110) transition and noble metal surfacesVitos, L. et al. | 2000
- 160
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Self-consistent finite-difference electronic structure calculations for large systemsBenham, S.P. et al. | 2000
- 164
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Parallelizing generalized LSD calculations on real space grids: application to the spin structure of transition metal clustersCalvayrac, F. et al. | 2000
- 169
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First-principles calculations on the electronic structure of FeSKoutti, L. et al. | 2000
- 174
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Calculation of the P-T phase diagram of hafniumOstanin, S.A. et al. | 2000
- 178
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Spatial configurations of monoatomic gold chainsSkorodumova, N.V. et al. | 2000
- 182
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Comparison of ab initio and empirical approaches to the quartz surfaceKoudriachova, M.V. et al. | 2000
- 186
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Non-empirical study of energy parameters in B2 and DO3 phases of Fe-Al alloyDorfman, S. et al. | 2000
- 191
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First principles calculations of iron-doped heterofullerenesBillas, I.M.L. et al. | 2000
- 196
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Influence of disorder on electronic structure and magnetic properties in Fe-rich Fe-Si alloysKulikov, N.I. et al. | 2000
- 202
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Calculated Nb superconducting transition temperature under hydrostatic pressureOstanin, S.A. et al. | 2000
- 206
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Full potential band structure calculation of iron pyriteOpahle, I. et al. | 2000
- 211
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A new spd tight-binding model of magnetism in transition metalsBarreteau, C. et al. | 2000
- 217
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Real-space tight-binding approach to electronic structure and stability in substitutional alloysJulien, J.P. et al. | 2000
- 224
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Second-moment interatomic potential for aluminum derived from total-energy calculations and molecular dynamics applicationPapanicolaou, N.I. et al. | 2000
- 230
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Computer modelling of complex molecular ionic materialsJackson, R.A. et al. | 2000
- 234
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Transferable ionic simulation models from ab initio calculationsWilson, M. et al. | 2000
- 239
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Structural and electronic properties of high-temperature fluid seleniumRaty, J.-Y. et al. | 2000
- 243
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Using computational approaches to model hematite surfacesLado-Touriño, I. et al. | 2000
- 249
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Determination of the high c-a ratio of hexagonal metals with a semi-empirical tight-binding methodBéré, A. et al. | 2000
- 255
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Adsorption of gases on Pt-Ni(111) systemsCabeza, G.F. et al. | 2000
- 260
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Mesoscopic modelling of charge evolution in conducting polymersRamos, M.M.D. et al. | 2000
- 265
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Structural relaxation in poly(ethylene oxide)-salt solutionsvan Zon, A. et al. | 2000
- 269
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Energy of defects on surfaces of copperSalanon, B. et al. | 2000
- 275
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Metal dissolution in aqueous electrolyteEglitis, R. I. / Izvekov, S. V. / Philpott, M. R. et al. | 2000
- 275
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Metal dissolution in aqueous electrolyte - Semi-empirical Hartree-Fock and ab initio MD calculationsEglitis, R.I. et al. | 2000
- 279
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A theoretical treatment of void electromigration in the strip geometryAmar, M.B. et al. | 2000
- 290
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Quantum chemical modelling of point defects in KNbO3 perovskite crystalsKotomin, E.A. et al. | 2000
- 299
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Three-dimensional Monte Carlo simulations of electromigration in polycrystalline thin filmsBruschi, P. et al. | 2000
- 305
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Optimal computer simulation of single electron device responseCordan, A.S. et al. | 2000
- 309
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Co adatoms on Au(100): energetics of site exchangeStepanyuk, V.S. et al. | 2000
- 312
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Electron spin localisation and correlation effects for point defects in semi-ionic solidsCatlow, C.R.A. et al. | 2000
- 319
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Simulation of defect complex migration in ordered intermetallic structuresGanchenkova, M.G. et al. | 2000
- 324
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Monte-Carlo simulation of order-disorder kinetics in 2D and fcc binary alloysKerrache, A. et al. | 2000
- 331
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Investigation of the phase formation wave in the model of solid state amorphizationIschenko, T.V. et al. | 2000
- 336
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Simulations of crack initiation in siliconMäki-Jaskari, M. et al. | 2000
- 343
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Dynamical features of forest interactionsPolitano, O. et al. | 2000
- 347
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Molecular dynamics simulation of shockwaves including some nonadiabatic effectsMathieu, D. et al. | 2000
- 352
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Molecular dynamics simulation of mechanical, vibrational and electronic properties of carbon nanotubesPrylutskyy, Y.I. et al. | 2000
- 356
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Molecular dynamics study of wearless friction in sub-micrometer size mechanisms and actuators based on an atomistic simplified modelHayashi, K. et al. | 2000
- 361
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Pressure and temperature effects on the G and N-phonons in zirconiumOstanin, S. A. / Salamatov, E. I. / Trubitsin, V. Y. et al. | 2000
- 361
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Pressure and temperature effects on the Gamma and N-phonons in zirconiumOstanin, S.A. et al. | 2000
- 365
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Point defects in silicon, first-principles calculationsPuska, M.J. et al. | 2000
- 374
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Thermodynamic properties of amorphous silicon via tight binding simulationsRosato, V. et al. | 2000
- 380
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An empirical potential for the calculation of the atomic structure of extended defects in wurtzite GaNAi͏̈choune, N. et al. | 2000
- 384
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Computational simulations of pulsed laser induced melting and solidification of monocrystalline GaSbCerny, R. et al. | 2000
- 389
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Electronic structure of interdiffused GaInAs(P)-GaInAsP quantum wellsLaurenti, J.-P. et al. | 2000
- 395
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Effects of isotopic disorder on the Raman spectra of crystals: theory and ab initio calculations for diamond and germaniumVast, N. et al. | 2000
- 400
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Predicted modifications in the direct and indirect gaps of GeZaoui, A. et al. | 2000
- 404
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Computation of Brillouin scattering cross-sections for multilayersAmici, A. et al. | 2000
- 409
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The quadratic finite element thermal analysis of silicon irradiated by a pulsed KrF excimer laserNakamiya, T. et al. | 2000
- 414
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Perpendicular magnetism in magnetic multilayer systemsWeinberger, P. et al. | 2000
- 438
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Magnetic state of d- and a-plutoniumPostnikov, A.V. et al. | 2000
- 441
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Non-collinear structure of Cr trimer on the surface of non-magnetic metalsUzdin, S. et al. | 2000
- 445
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Spin and orbital ordering in CaMnO3 and LaMnO3: UHF calculations and the Goodenough modelNicastro, M. et al. | 2000
- 450
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Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compoundsPostnikov, A.V. et al. | 2000
- 455
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Calculated X-ray magnetic circular dichroism of the ordered and disordered FePd alloyGalanakis, I. et al. | 2000
- 459
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Magnetism of hexagonal V and Cr monolayers free-standing and adsorbed on Ag(111)Taguchi, M. et al. | 2000
- 464
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Two-dimensional Mn-Co surface alloy on Co(001)Meza-Aguilar, S. et al. | 2000
- 468
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Interface defects and formation of non-collinear magnetic ordering in Fe-Cr multilayersYartseva, N.S. et al. | 2000
- 473
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Temperature-dependent magnetic behavior of the Fe (100) surfaceMokrani, A. et al. | 2000
- 477
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Distribution of magnetic moments and hyperfine fields for Fe-Cr multilayers with different interface roughnessUzdin, V.M. et al. | 2000
- 483
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Thermally activated magnetisation reversalChantrell, R.W. et al. | 2000
- 490
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Reversal modes and reversal times in submicron sized elements for MRAM applicationsSchrefl, T. et al. | 2000
- 496
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Development of magnetoresistive shielded heads simulation techniques using conformal mappingBaptista, M.A.V. et al. | 2000
- 500
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An investigation into the links between island patterns and the mechanisms of thin film depositionRobbie, D.A. et al. | 2000
- 505
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Stochastic nucleation and growth of islands on surfaces with the theory of non-classical nucleationPetsos, G. et al. | 2000
- 510
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Homoepitaxial growth kinetics in the presence of a Schwoebel barrierTrofimov, V.I. et al. | 2000
- 515
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Molecular dynamics study of cluster impact on the (001) and (110) surfaces of fcc metalsPalacios, F.J. et al. | 2000
- 520
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Physics of epitaxy and c-BN films optimized growthMasri, P. et al. | 2000
- 525
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Atomistic comparative study of VUV photodeposited silicon nitride on InP(100) by simulation and atomic force microscopy: discrete representation and topological analysisFlicstein, J. et al. | 2000
- 534
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On violent excitations in metal clusters: a semi-classical approachGiglio, E. et al. | 2000
- 539
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Neutral and anionic CuO2: an ab inito studyPouillon, Y. et al. | 2000
- 544
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Optimization of 3C-SiC-Si heterointerfaces in epitaxial growthMasri, P. et al. | 2000
- 551
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Simulated annealing and the topology of the potential energy surface of Lennard-Jones clustersWille, L.T. et al. | 2000
- 555
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Model of directed crystallization of binary alloyGus'kov, A. et al. | 2000