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Publisher: Elsevier

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Volume 17, Number 2, June 2000

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Preface
pp. 105-106(2)
Authors: Ichikawa, M.; Nakane1, H.; Marra, G.; Corti, C.; Jiricny, J.; Fitch, M.; Ford, J.M.; Ikejima, M.; Shimada, T.; Yoshino, M.; Takeuchi, S.; Nakatsu, Y.; Tanaka, K.; Dreysse, H.; Wille, L.T.

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Properties of composite BxCyNz nanotubes and related heterojunctions
pp. 107-114(8)
Authors: Tomura, N.; Takahashi, S.; Kato, K.; Okane, K.; Sashi, R.; Watanabe, O.; Watarai, J.; Ito, Y.; Mizoi, K.; Friedberg, E.C.; Meira, L.B.; Blase, X.

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Concentration fluctuations on intermediate range distances in liquid GeSe2: the critical role of ionicity
pp. 115-121(7)
Authors: Mikhailov, I.; Russev, G.; Anachkova, B.; Massobrio, C.; Pasquarello, A.; Car, R.

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DMol3 DFT studies: from molecules and molecular environments to surfaces and solids
pp. 122-126(5)
Authors: Karantanas, A.H.; Bitsios, G.; Karaiskou, E.; Nagel, R.; Chan, A.; delley, B.

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Atomic structure and vibrational properties of icosahedral α-boron and B4C boron carbide
pp. 127-132(6)
Authors: Lou, S.L.; Lin, H.D.; Lin, K.P.; Hoogstrate, D.; Vasquez, D.A.; Nyaga, S.G.; Lloyd1, R.S.; Vast, N.; Lazzari1, R.; Besson, J.M.; Baroni, S.; Dal Corso2, A.

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Dissociation pathways of oxygen on copper (110) surface: a first principles study
pp. 133-140(8)
Authors: Wu, Q.J.; Bourland, J.D.; Liem, S.Y.; Clarke, J.H.R.; Kresse, G.

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Structure and properties of aluminosilicate garnets and katoite: an ab initio study
pp. 141-145(5)
Authors: Vince, D.G.; Dixon, K.J.; Cothren, R.M.; Cornhill, J.F.; Nobes, R.H.; Akhmatskaya, E.V.; Milman1, V.; Winkler, B.; Pickard, C.J.

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Taming the ground-state and optical properties of transition metal oxides
pp. 146-150(5)
Authors: Bengone, O.; Alouani, M.; Hugel, J.; Blochl, P.

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Electronic properties of Cu-Zn-Al alloys
pp. 151-155(5)
Authors: Crisan, V.; Ebert, H.; Entel, P.; Akai, H.

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Stability of fcc (110) transition and noble metal surfaces
pp. 156-159(4)
Authors: Vitos, L.; Johansson, B.; Skriver, H.L.; Kollar, J.

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Self-consistent finite-difference electronic structure calculations for large systems
pp. 160-163(4)
Authors: Benham, S.P.; Thijssen, J.M.; Inglesfield, J.E.

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First-principles calculations on the electronic structure of FeS
pp. 169-173(5)
Authors: Koutti, L.; Bengone, O.; Hugel, J.

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Calculation of the P-T phase diagram of hafnium
pp. 174-177(4)
Authors: Ostanin, S.A.; Trubitsin, V.Y.

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Spatial configurations of monoatomic gold chains
pp. 178-181(4)
Authors: Skorodumova, N.V.; Simak, S.I.

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Comparison of ab initio and empirical approaches to the quartz surface
pp. 182-185(4)
Authors: Kakihara, D.; Yoshimitsu, K.; Naito, S.; Masuda, K.; Koudriachova, M.V.; Beckers, J.V.L.; de Leeuw, S.W.

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Non-empirical study of energy parameters in B2 and DO3 phases of Fe-Al alloy
pp. 186-190(5)
Authors: Nakayama, T.; Yoshimitsu, K.; Masuda, K.; Dorfman, S.

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First principles calculations of iron-doped heterofullerenes
pp. 191-195(5)
Authors: Kurokawa, Y.; Yonemasu, Y.; Kano, H.; Sasaki, T.; Inaba, K.; Shigeno, S.; Shimizu, T.; Nitta, A.; Kaho, H.; Billas, I.M.L.; Massobrio, C.; Boero, M.; Parrinello, M.; Branz, W.; Tast, F.; Malinowski, N.; Heinebrodt, M.; Martin, T.P.

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Influence of disorder on electronic structure and magnetic properties in Fe-rich Fe-Si alloys
pp. 196-201(6)
Authors: Kulikov, N.I.; Fristot, D.; Postnikov, A.; Hugel, J.

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Calculated Nb superconducting transition temperature under hydrostatic pressure
pp. 202-205(4)
Authors: Ostanin, S.A.; Trubitsin, V.Y.; Savrasov, S.Y.; Alouani, M.; Dreysse, H.

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Full potential band structure calculation of iron pyrite
pp. 206-210(5)
Authors: Sener, R.N.; Opahle, I.; Koepernik, K.; Eschrig, H.

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A new spd tight-binding model of magnetism in transition metals
pp. 211-216(6)
Authors: Barreteau, C.; Guirado-Lopez, R.; desjonqueres, M.C.; Spanjaard, D.; Oles, A.M.

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Real-space tight-binding approach to electronic structure and stability in substitutional alloys
pp. 217-223(7)
Authors: Julien, J.P.; Turchi, P.E.A.; Mayou, D.

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Second-moment interatomic potential for aluminum derived from total-energy calculations and molecular dynamics application
pp. 224-229(6)
Authors: Papanicolaou, N.I.; Kallinteris, G.C.; Evangelakis, G.A.; Papaconstantopoulos, D.A.

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Computer modelling of complex molecular ionic materials
pp. 230-233(4)
Authors: Jackson, R.A.; Mort, K.A.

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Structural and electronic properties of high-temperature fluid selenium
pp. 239-242(4)
Authors: Raty J.-Y.; Saul, A.; Gaspard, J.; Bichara, C.

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Using computational approaches to model hematite surfaces
pp. 243-248(6)
Authors: Lado-Tourino, I.; Tsobnang, F.

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Determination of the high c/a ratio of hexagonal metals with a semi-empirical tight-binding method
pp. 249-254(6)
Authors: Bere, A.; Chen, J.; Hairie, A.; Nouet, G.; Paumier, E.

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Adsorption of gases on Pt/Ni(111) systems
pp. 255-259(5)
Authors: Cabeza, G.F.; Castellani, N.J.; Legare1, P.

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Mesoscopic modelling of charge evolution in conducting polymers
pp. 260-264(5)
Authors: Ramos, M.M.D.; Stoneham, A.M.

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Structural relaxation in poly(ethylene oxide)-salt solutions
pp. 265-268(4)
Authors: van Zon, A.; Bel, G.; Mos, B.; Verkerk, P.; de Leeuw, S.W.

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Energy of defects on surfaces of copper
pp. 269-274(6)
Authors: Salanon, B.; Barreteau, C.; desjonqueres, M.C.; Spanjaard, D.

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Metal dissolution in aqueous electrolyte - Semi-empirical Hartree-Fock and ab initio MD calculations
pp. 275-278(4)
Authors: Eglitis, R.I.; Izvekov, S.V.; Philpott, M.R.

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A theoretical treatment of void electromigration in the strip geometry
pp. 279-289(11)
Authors: Amar, M.B.; Cummings, L.J.; Richardson, G.

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Quantum chemical modelling of point defects in KNbO3 perovskite crystals
pp. 290-298(9)
Authors: Kotomin, E.A.; Eglitis, R.I.; Borstel, G.

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Three-dimensional Monte Carlo simulations of electromigration in polycrystalline thin films
pp. 299-304(6)
Authors: Bruschi, P.; Nannini, A.; Piotto, M.

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Optimal computer simulation of single electron device response
pp. 305-308(4)
Authors: Cordan, A.S.; Leroy, Y.; Goltzene, A.

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Co adatoms on Au(100): energetics of site exchange
pp. 309-311(3)
Authors: Stepanyuk, V.S.; Hergert, W.; Rennert, P.

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Electron spin localisation and correlation effects for point defects in semi-ionic solids
pp. 312-318(7)
Authors: Catlow, C.R.A.; Cora, F.; Sokol, A.A.

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Simulation of defect complex migration in ordered intermetallic structures
pp. 319-323(5)
Authors: Ganchenkova, M.G.; Nazarov, A.V.

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Monte-Carlo simulation of order-disorder kinetics in 2D and fcc binary alloys
pp. 324-330(7)
Authors: Kerrache, A.; Bouzara, H.; Zemirli, M.; Pierron-Bohnes, V.; Cadeville, M.C.; Khan, M.A.

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Investigation of the phase formation wave in the model of solid state amorphization
pp. 331-335(5)
Authors: Ischenko, T.V.; demishev, S.V.; Gust, W.

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Simulations of crack initiation in silicon
pp. 336-342(7)
Authors: Maki-Jaskari, M.; Kaski, K.; Kuronen, A.

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Dynamical features of forest interactions
pp. 343-346(4)
Authors: Politano, O.; Salazar, J.M.

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Molecular dynamics simulation of mechanical, vibrational and electronic properties of carbon nanotubes
pp. 352-355(4)
Authors: Prylutskyy, Y.I.; Durov, S.S.; Ogloblya, O.V.; Buzaneva, E.V.; Scharff, P.

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Pressure and temperature effects on the Γ and N-phonons in zirconium
pp. 361-364(4)
Authors: Ostanin, S.A.; Salamatov, E.I.; Trubitsin, V.Y.

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Point defects in silicon, first-principles calculations
pp. 365-373(9)
Author: Puska, M.J.

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An empirical potential for the calculation of the atomic structure of extended defects in wurtzite GaN
pp. 380-383(4)
Authors: Achoune, N.; Potin, V.; Ruterana, P.; Hairie, A.; Nouet, G.; Paumier, E.

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Computational simulations of pulsed laser induced melting and solidification of monocrystalline GaSb
pp. 384-388(5)
Authors: Cerny, R.; Prikryl, P.; Ivlev, G.; Gatskevich, E.; Cernk, M.; Chab, V.

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Electronic structure of interdiffused GaInAs(P)/GaInAsP quantum wells
pp. 389-394(6)
Authors: Laurenti J.-P.; Pages, O.; Marreaud, N.

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Predicted modifications in the direct and indirect gaps of Ge
pp. 400-403(4)
Authors: Zaoui1, A.; Certier, M.; Ferhat, M.; Sekkal, W.; Pages, O.; Aourag, H.

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Computation of Brillouin scattering cross-sections for multilayers
pp. 404-408(5)
Authors: Amici, A.; Beghi, M.G.; Bottani, C.E.

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The quadratic finite element thermal analysis of silicon irradiated by a pulsed KrF excimer laser
pp. 409-413(5)
Authors: Nakamiya, T.; Ikegami, T.; Ebihara, K.

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Perpendicular magnetism in magnetic multilayer systems
pp. 414-437(24)
Authors: Weinberger, P.; Szunyogh, L.

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Magnetic state of - and α-plutonium
pp. 438-440(3)
Authors: Postnikov, A.V.; Antropov, V.P.

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Non-collinear structure of Cr trimer on the surface of non-magnetic metals
pp. 441-444(4)
Authors: Uzdin, S.; Uzdin, V.; demangeat, C.

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Spin and orbital ordering in CaMnO3 and LaMnO3: UHF calculations and the Goodenough model
pp. 445-449(5)
Authors: Nicastro, M.; Kuzmin, M.; Patterson, C.H.

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Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compounds
pp. 450-454(5)
Authors: Postnikov, A.V.; Neumann, M.; Plogmann, S.; Yarmoshenko, Y.M.; Titov, A.N.; Kuranov, A.V.

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Calculated X-ray magnetic circular dichroism of the ordered and disordered FePd alloy
pp. 455-458(4)
Authors: Galanakis, I.; Ostanin, S.; Alouani, M.; Dreysse, H.; Ebert, H.

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Magnetism of hexagonal V and Cr monolayers free-standing and adsorbed on Ag(111)
pp. 459-463(5)
Authors: Taguchi, M.; demangeat, C.; Parlebas, J.C.; Kruger, P.

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Two-dimensional Mn-Co surface alloy on Co(001)
pp. 464-467(4)
Authors: Meza-Aguilar, S.; Elmouhssine, O.; Dreysse, H.; demangeat, C.

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Interface defects and formation of non-collinear magnetic ordering in Fe/Cr multilayers
pp. 468-472(5)
Authors: Yartseva, N.S.; Yartsev, S.V.; Uzdin, V.M.; demangeat, C.

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Temperature-dependent magnetic behavior of the Fe (100) surface
pp. 473-476(4)
Authors: Mokrani, A.; Vega, A.

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Thermally activated magnetisation reversal
pp. 483-489(7)
Authors: Chantrell, R.W.; Wongsam, M.; Hannay, J.D.; Chubykalo, O.

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Development of magnetoresistive shielded heads simulation techniques using conformal mapping
pp. 496-499(4)
Authors: Baptista, M.A.V.; Araujo, J.P.; Sousa, J.B.; Freitas, P.P.

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Homoepitaxial growth kinetics in the presence of a Schwoebel barrier
pp. 510-514(5)
Authors: Trofimov, V.I.; Mokerov, V.G.

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Molecular dynamics study of cluster impact on the (001) and (110) surfaces of fcc metals
pp. 515-519(5)
Authors: Palacios, F.J.; Iniguez, M.P.; Lopez, M.J.; Alonso, J.A.

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Physics of epitaxy and c-BN films optimized growth
pp. 520-524(5)
Authors: Masri, P.; Mortet1, V.; Rouhani Laridjani, M.; Averous, M.

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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 analysis
pp. 525-533(9)
Authors: Flicstein, J.; Guillonneau, E.; Marquez, J.; How Kee Chun, L.S.; Maisonneuve, D.; David, C.; Wang, Z.Z.; Palmier, J.F.; Courant, J.L.

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On violent excitations in metal clusters: a semi-classical approach
pp. 534-538(5)
Authors: Giglio, E.; Reinhard, P.; Suraud1, E.

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Neutral and anionic CuO2: an ab inito study
pp. 539-543(5)
Authors: Pouillon, Y.; Massobrio, C.; Celino, M.

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Optimization of 3C-SiC/Si heterointerfaces in epitaxial growth
pp. 544-550(7)
Authors: Masri, P.; Rouhani Laridjani, M.; Wohner, T.; Pezoldt, J.; Averous, M.

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Model of directed crystallization of binary alloy
pp. 555-559(5)
Author: Gus'kov, A.

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