Publisher: Elsevier

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Volume 27, Number 1, March 2003

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E-MRS 2002 Spring Meeting Symposium A: Atomic Scale Materials Design
pp. xi-xii(2)
Authors: Djfari-Rouhani, M.; Finnis, M.; Greer, J.; Hafner, J.; Korkin, A.

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Monte Carlo modeling of amorphization resulting from ion implantation in Si
pp. 1-5(5)
Authors: Pelaz, L.; Marques, L.A.; Aboy, M.; Gilmer, G.; Bailon, L.A.; Barbolla, J.

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The role of the bond defect on silicon amorphization: a molecular dynamics study
pp. 6-9(4)
Authors: Marques, L.A.; Pelaz, L.; Aboy, M.; Vicente, J.; Barbolla, J.

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Atomic scale computer aided design for novel semiconductor devices
pp. 10-15(6)
Authors: La Magna, A.; Alippi, P.; Colombo, L.; Strobel, M.

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Substitutional n-type doping of diamond
pp. 23-29(7)
Author: Larsson, K.

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First principles studies of neutral vacancies diffusion in SiC
pp. 36-42(7)
Authors: Rurali, R.; Hernandez, E.; Godignon, P.; Rebollo, J.; Ordejon, P.

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A modified empirical potential for energetic calculations of planar defects in GaN
pp. 43-49(7)
Authors: Kioseoglou, J.; Polatoglou, H.M.; Lymperakis, L.; Nouet, G.; Komninou, P.

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First principles characterization of direct transitions for high efficiency new photovoltaic materials
pp. 58-64(7)
Authors: Tablero, C.; Garca, A.J.; Fernandez, J.J.; Palacios, P.; Wahnon, P.

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Atomic layer deposition of hafnium and zirconium silicate thin films
pp. 65-69(5)
Authors: Vainonen-Ahlgren, E.; Tois, E.; Ahlgren, T.; Khriachtchev, L.; Marles, J.; Haukka, S.; Tuominen, M.

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DFT investigation of HfCl4 decomposition on hydroxylated SiO2: first stage of HfO2 atomic layer deposition
pp. 75-80(6)
Authors: Esteve, A.; Djafari Rouhani, M.; Jeloaica, L.; Esteve, D.

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Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystals
pp. 81-86(6)
Authors: Eglitis, R.I.; Kotomin, E.A.; Borstel, G.; Kapphan, S.E.; Vikhnin, V.S.

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Catalytic conversion of hydrocarbons over zeolites from first principles
pp. 87-95(9)
Authors: Benco, L.; Demuth, T.; Hutschka, F.

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A quantum chemical mechanism for the water-initiated decomposition of silica
pp. 102-108(7)
Authors: Del Bene, J.E.; Runge, K.; Bartlett, R.J.

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Computer simulation of sputtering and oxygen desorption processes at grazing ion bombardment of Ag(110) surface
pp. 117-122(6)
Authors: Dzhurakhalov, A.A.; Rahmatov, S.E.; Teshabaeva, N.A.; Dreysse, H.

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Change mobility in conjugated polymer molecules
pp. 128-132(5)
Authors: Almeida, A.M.; Ramos, M.M.D.; Correia, H.G.

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Structure and reactivity of aluminium amidinates in olefin polymerisation
pp. 133-137(5)
Authors: Meier, R.J.; Koglin, E.

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Magnetism of monoatomic wires on vicinal surfaces
pp. 138-150(13)
Authors: Spisak, D.; Hafner, J.

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Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds
pp. 151-160(10)
Authors: Stokbro, K.; Taylor, J.; Brandbyge, M.; Mozos, J.; Ordejon, P.

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Electronic properties of Mn compounds under strain
pp. 175-180(6)
Authors: Debernardi, A.; Peressi, M.; Baldereschi, A.

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Long-time scale molecular dynamics study of Co diffusion on the Au(111) surface
pp. 181-185(5)
Authors: Bulou, H.; Lucas, O.; Kibaly, M.; Goyhenex, C.

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Ordering kinetics in Ni3Al by molecular dynamics
pp. 186-190(5)
Authors: Oramus, P.; Massobrio, C.; Kozlowski, M.; Kozubski, R.; Pierron-Bohnes, V.; Cadeville, M.C.; Pfeiler, W.

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Second-moment interatomic potential for Al, Ni and Ni-Al alloys, and molecular dynamics application
pp. 191-198(8)
Authors: Papanicolaou, N.I.; Chamati, H.; Evangelakis, G.A.; Papaconstantopoulos, D.A.

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Non-empirical study of the sliding process in the Σ3(111) grain boundary in tungsten
pp. 199-203(5)
Authors: Dorfman, S.; Fuks, D.; Malbouisson, L.A.C.; Mundim, K.C.

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The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces
pp. 204-211(8)
Authors: Taylor, C.E.; Cory, M.G.; Bartlett, R.J.; Thiel, W.

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Finite-size scaling study of the ballistic deposition model in (1+1)-dimensions
pp. 224-229(6)
Authors: Miranda, R.; Ramos, M.; Cadilhe, A.

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Author index
pp. 231-233(3)

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